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/JEV85-siRNA5421-581f242e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA5421-581f242e/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AUCUGGCCGUCCACCUCUUGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AUCUGGCCGUCCACCUCUUGC
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 85 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _............(((((((((((((...........)).)))))))))))...(((((((((((((((((((((..........._
chain: 2: _)))))))))))))))))))))_
nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 18, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 17, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 16, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 15, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 73, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 72, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 71, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 70, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 69, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 68, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 67, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 66, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 65, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 64, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 63, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 62, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 61, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 60, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 59, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 58, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 57, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 56, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 55, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 54, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 53, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/JEV85-siRNA5421-581f242e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA5421-581f242e/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AUCUGGCCGUCCACCUCUUGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AUCUGGCCGUCCACCUCUUGC
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 85 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _............(((((((((((((...........)).)))))))))))...(((((((((((((((((((((..........._
chain: 2: _)))))))))))))))))))))_
nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 18, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 17, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 16, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 15, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 73, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 72, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 71, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 70, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 69, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 68, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 67, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 66, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 65, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 64, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 63, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 62, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 61, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 60, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 59, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 58, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 57, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 56, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 55, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 54, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 53, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/JEV85-siRNA5421-581f242e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA5421-581f242e/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AUCUGGCCGUCCACCUCUUGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AUCUGGCCGUCCACCUCUUGC
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 85 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _............(((((((((((((...........)).)))))))))))...(((((((((((((((((((((..........._
chain: 2: _)))))))))))))))))))))_
nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 18, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 17, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 16, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 15, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 73, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 72, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 71, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 70, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 69, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 68, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 67, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 66, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 65, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 64, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 63, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 62, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 61, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 60, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 59, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 58, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 57, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 56, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 55, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 54, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 53, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/JEV85-siRNA5421-581f242e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA5421-581f242e/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AUCUGGCCGUCCACCUCUUGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AUCUGGCCGUCCACCUCUUGC
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 85 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _............(((((((((((((...........)).)))))))))))...(((((((((((((((((((((..........._
chain: 2: _)))))))))))))))))))))_
nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 18, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 17, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 16, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 15, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 73, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 72, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 71, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 70, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 69, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 68, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 67, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 66, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 65, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 64, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 63, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 62, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 61, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 60, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 59, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 58, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 57, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 56, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 55, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 54, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 53, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/JEV85-siRNA5421-581f242e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA5421-581f242e/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AUCUGGCCGUCCACCUCUUGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AUCUGGCCGUCCACCUCUUGC
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 85 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _............(((((((((((((...........)).)))))))))))...(((((((((((((((((((((..........._
chain: 2: _)))))))))))))))))))))_
nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 18, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 17, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 16, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 15, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 73, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 72, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 71, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 70, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 69, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 68, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 67, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 66, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 65, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 64, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 63, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 62, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 61, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 60, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 59, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 58, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 57, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 56, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 55, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 54, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 53, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/JEV85-siRNA5421-581f242e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA5421-581f242e/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AUCUGGCCGUCCACCUCUUGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AUCUGGCCGUCCACCUCUUGC
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 85 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _............(((((((((((((...........)).)))))))))))...(((((((((((((((((((((..........._
chain: 2: _)))))))))))))))))))))_
nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 18, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 17, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 16, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 15, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 73, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 72, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 71, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 70, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 69, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 68, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 67, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 66, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 65, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 64, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 63, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 62, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 61, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 60, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 59, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 58, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 57, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 56, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 55, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 54, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 53, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/JEV85-siRNA5421-581f242e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA5421-581f242e/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AUCUGGCCGUCCACCUCUUGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AUCUGGCCGUCCACCUCUUGC
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 85 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _............(((((((((((((...........)).)))))))))))...(((((((((((((((((((((..........._
chain: 2: _)))))))))))))))))))))_
nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 18, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 17, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 16, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 15, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 73, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 72, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 71, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 70, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 69, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 68, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 67, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 66, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 65, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 64, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 63, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 62, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 61, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 60, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 59, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 58, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 57, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 56, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 55, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 54, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 53, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/JEV85-siRNA5421-581f242e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA5421-581f242e/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AUCUGGCCGUCCACCUCUUGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AUCUGGCCGUCCACCUCUUGC
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 85 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _............(((((((((((((...........)).)))))))))))...(((((((((((((((((((((..........._
chain: 2: _)))))))))))))))))))))_
nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 18, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 17, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 16, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 15, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 73, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 72, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 71, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 70, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 69, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 68, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 67, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 66, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 65, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 64, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 63, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 62, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 61, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 60, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 59, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 58, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 57, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 56, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 55, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 54, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 53, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/JEV85-siRNA5421-581f242e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA5421-581f242e/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AUCUGGCCGUCCACCUCUUGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AUCUGGCCGUCCACCUCUUGC
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 85 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _............(((((((((((((...........)).)))))))))))...(((((((((((((((((((((..........._
chain: 2: _)))))))))))))))))))))_
nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 18, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 17, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 16, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 15, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 73, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 72, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 71, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 70, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 69, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 68, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 67, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 66, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 65, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 64, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 63, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 62, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 61, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 60, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 59, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 58, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 57, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 56, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 55, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 54, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 53, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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/JEV85-siRNA5421-581f242e/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA5421-581f242e/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AUCUGGCCGUCCACCUCUUGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AUCUGGCCGUCCACCUCUUGC
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 85 nucleotides
chain B contains 21 nucleotides
loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE
loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE
loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE
loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE
loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE
reweighting term eta_theta by 0.400000, default value
scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000
eta-theta term was reweighted by factor 0.400000 provided by the user
reading conformers file: ./data/rna/A_conformers
n_lines: 4766
16 15 69 34 27
46 26 156 83 35
93 127 1269 89 50
187 157 1927 88 75
51 22 67 25 32
DONE
reading conformers file: ./data/rna/C_conformers
n_lines: 5164
7 8 61 17 4
14 12 143 49 12
23 140 2110 21 24
88 101 2101 19 36
25 21 108 8 12
DONE
reading conformers file: ./data/rna/G_conformers
n_lines: 6375
11 7 79 21 50
20 17 175 54 39
42 102 2774 90 34
61 94 2314 71 100
20 22 142 15 21
DONE
reading conformers file: ./data/rna/U_conformers
n_lines: 3617
6 6 43 33 24
20 20 131 50 28
30 58 1412 30 24
64 82 1197 31 32
71 36 132 13 44
DONE
loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE
loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE
loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE
loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE
loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE
loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE
loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE
loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE
loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE
loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE
loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE
loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE
loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE
loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE
loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE
loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE
loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE
scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE
scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE
scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE
scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE
scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE
scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000
loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE
loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE
loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE
loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE
loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE
loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE
loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE
loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE
loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE
scaling: histogram A_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE
scaling: histogram C_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE
scaling: histogram G_3_exvol.hist was multiplied by 0.100000
loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE
scaling: histogram U_3_exvol.hist was multiplied by 0.100000
x_protein_frc: 0.000
x_rna_frc: 1.000
int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 540
n_atoms_counter: 540
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _............(((((((((((((...........)).)))))))))))...(((((((((((((((((((((..........._
chain: 2: _)))))))))))))))))))))_
nucl1: 24, chain1: 0, <---> nucl2: 36, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 36
nucl1: 23, chain1: 0, <---> nucl2: 37, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 37
nucl1: 22, chain1: 0, <---> nucl2: 39, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 39
nucl1: 21, chain1: 0, <---> nucl2: 40, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 40
nucl1: 20, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 19, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 18, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 17, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 16, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 15, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 14, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 47
nucl1: 13, chain1: 0, <---> nucl2: 48, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 48
nucl1: 12, chain1: 0, <---> nucl2: 49, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 49
nucl1: 73, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 72, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 71, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 70, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 69, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 68, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 67, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 66, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 65, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 64, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 63, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 62, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 61, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 60, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 59, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 58, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 57, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 56, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 55, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 54, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 53, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 1, nuclIndex_2: 106
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 106.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 106.000000 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: 2982.869217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2982.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.369734 (E_RNA)
where:
Base-Base interactions energy: -17.138
where: short stacking energy: -17.138
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3413.239 (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: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 2982.869217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2982.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.369734 (E_RNA)
where:
Base-Base interactions energy: -17.138
where: short stacking energy: -17.138
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3413.239 (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: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 2982.869217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2982.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.369734 (E_RNA)
where:
Base-Base interactions energy: -17.138
where: short stacking energy: -17.138
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3413.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 2982.869217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2982.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.369734 (E_RNA)
where:
Base-Base interactions energy: -17.138
where: short stacking energy: -17.138
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3413.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 2982.869217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2982.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.369734 (E_RNA)
where:
Base-Base interactions energy: -17.138
where: short stacking energy: -17.138
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3413.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 2982.869217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2982.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.369734 (E_RNA)
where:
Base-Base interactions energy: -17.138
where: short stacking energy: -17.138
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3413.239 (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: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 2982.869217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2982.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.369734 (E_RNA)
where:
Base-Base interactions energy: -17.138
where: short stacking energy: -17.138
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3413.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 2982.869217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2982.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.369734 (E_RNA)
where:
Base-Base interactions energy: -17.138
where: short stacking energy: -17.138
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3413.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 2982.869217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2982.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.369734 (E_RNA)
where:
Base-Base interactions energy: -17.138
where: short stacking energy: -17.138
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3413.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 2982.869217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2982.869217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.369734 (E_RNA)
where:
Base-Base interactions energy: -17.138
where: short stacking energy: -17.138
Base-Backbone interact. energy: -0.000
local terms energy: -413.231456
where:
bonds (distance) C4'-P energy: -102.987
bonds (distance) P-C4' energy: -96.622
flat angles C4'-P-C4' energy: -77.828
flat angles P-C4'-P energy: -89.027
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 3413.239 (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: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -787.143897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.143897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.531537 (E_RNA)
where:
Base-Base interactions energy: -506.843
where: short stacking energy: -221.383
Base-Backbone interact. energy: -0.874
local terms energy: -302.215260
where:
bonds (distance) C4'-P energy: -65.243
bonds (distance) P-C4' energy: -76.388
flat angles C4'-P-C4' energy: -66.634
flat angles P-C4'-P energy: -42.935
tors. eta vs tors. theta energy: -51.016
Dist. restrs. and SS energy: 22.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -690.896245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -690.896245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.880952 (E_RNA)
where:
Base-Base interactions energy: -437.735
where: short stacking energy: -179.202
Base-Backbone interact. energy: 0.254
local terms energy: -277.399815
where:
bonds (distance) C4'-P energy: -62.257
bonds (distance) P-C4' energy: -64.741
flat angles C4'-P-C4' energy: -68.412
flat angles P-C4'-P energy: -41.115
tors. eta vs tors. theta energy: -40.876
Dist. restrs. and SS energy: 23.985 (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: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -943.211374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.211374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.320724 (E_RNA)
where:
Base-Base interactions energy: -666.503
where: short stacking energy: -250.508
Base-Backbone interact. energy: 0.460
local terms energy: -286.277649
where:
bonds (distance) C4'-P energy: -59.059
bonds (distance) P-C4' energy: -72.041
flat angles C4'-P-C4' energy: -61.019
flat angles P-C4'-P energy: -39.442
tors. eta vs tors. theta energy: -54.717
Dist. restrs. and SS energy: 9.109 (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: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -829.550401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.550401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.882084 (E_RNA)
where:
Base-Base interactions energy: -568.699
where: short stacking energy: -226.991
Base-Backbone interact. energy: -1.937
local terms energy: -276.685673
where:
bonds (distance) C4'-P energy: -47.217
bonds (distance) P-C4' energy: -67.087
flat angles C4'-P-C4' energy: -70.108
flat angles P-C4'-P energy: -48.476
tors. eta vs tors. theta energy: -43.798
Dist. restrs. and SS energy: 17.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -604.304782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.304782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -640.493550 (E_RNA)
where:
Base-Base interactions energy: -400.267
where: short stacking energy: -149.130
Base-Backbone interact. energy: -2.941
local terms energy: -237.391180
where:
bonds (distance) C4'-P energy: -56.304
bonds (distance) P-C4' energy: -69.760
flat angles C4'-P-C4' energy: -47.114
flat angles P-C4'-P energy: -27.330
tors. eta vs tors. theta energy: -36.883
Dist. restrs. and SS energy: 36.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -593.643706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.643706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.819659 (E_RNA)
where:
Base-Base interactions energy: -403.174
where: short stacking energy: -169.861
Base-Backbone interact. energy: -1.055
local terms energy: -218.584329
where:
bonds (distance) C4'-P energy: -49.898
bonds (distance) P-C4' energy: -54.360
flat angles C4'-P-C4' energy: -50.092
flat angles P-C4'-P energy: -28.256
tors. eta vs tors. theta energy: -35.978
Dist. restrs. and SS energy: 27.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.993 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -601.801445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -601.801445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.406248 (E_RNA)
where:
Base-Base interactions energy: -377.437
where: short stacking energy: -164.308
Base-Backbone interact. energy: -0.648
local terms energy: -254.321080
where:
bonds (distance) C4'-P energy: -58.669
bonds (distance) P-C4' energy: -61.076
flat angles C4'-P-C4' energy: -59.004
flat angles P-C4'-P energy: -35.951
tors. eta vs tors. theta energy: -39.621
Dist. restrs. and SS energy: 30.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -521.824163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.824163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.343438 (E_RNA)
where:
Base-Base interactions energy: -343.694
where: short stacking energy: -146.563
Base-Backbone interact. energy: -0.421
local terms energy: -202.228112
where:
bonds (distance) C4'-P energy: -49.180
bonds (distance) P-C4' energy: -55.301
flat angles C4'-P-C4' energy: -46.871
flat angles P-C4'-P energy: -20.920
tors. eta vs tors. theta energy: -29.956
Dist. restrs. and SS energy: 24.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -733.259099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.259099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.737420 (E_RNA)
where:
Base-Base interactions energy: -500.076
where: short stacking energy: -200.777
Base-Backbone interact. energy: -3.106
local terms energy: -240.554950
where:
bonds (distance) C4'-P energy: -52.933
bonds (distance) P-C4' energy: -68.100
flat angles C4'-P-C4' energy: -41.800
flat angles P-C4'-P energy: -31.484
tors. eta vs tors. theta energy: -46.239
Dist. restrs. and SS energy: 10.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -604.062755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.062755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.893410 (E_RNA)
where:
Base-Base interactions energy: -399.390
where: short stacking energy: -170.860
Base-Backbone interact. energy: -1.478
local terms energy: -223.714467
where:
bonds (distance) C4'-P energy: -47.665
bonds (distance) P-C4' energy: -62.960
flat angles C4'-P-C4' energy: -45.581
flat angles P-C4'-P energy: -31.035
tors. eta vs tors. theta energy: -36.474
Dist. restrs. and SS energy: 19.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -823.351527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.351527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.641588 (E_RNA)
where:
Base-Base interactions energy: -556.130
where: short stacking energy: -215.273
Base-Backbone interact. energy: 1.776
local terms energy: -278.655420
where:
bonds (distance) C4'-P energy: -58.190
bonds (distance) P-C4' energy: -60.616
flat angles C4'-P-C4' energy: -60.399
flat angles P-C4'-P energy: -47.836
tors. eta vs tors. theta energy: -51.615
Dist. restrs. and SS energy: 9.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -1002.192261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.192261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.118329 (E_RNA)
where:
Base-Base interactions energy: -704.474
where: short stacking energy: -275.261
Base-Backbone interact. energy: -1.239
local terms energy: -305.405726
where:
bonds (distance) C4'-P energy: -60.419
bonds (distance) P-C4' energy: -62.982
flat angles C4'-P-C4' energy: -66.269
flat angles P-C4'-P energy: -54.079
tors. eta vs tors. theta energy: -61.657
Dist. restrs. and SS energy: 8.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -739.907812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.907812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.272540 (E_RNA)
where:
Base-Base interactions energy: -505.066
where: short stacking energy: -195.879
Base-Backbone interact. energy: 0.189
local terms energy: -247.396043
where:
bonds (distance) C4'-P energy: -53.473
bonds (distance) P-C4' energy: -60.232
flat angles C4'-P-C4' energy: -60.173
flat angles P-C4'-P energy: -34.030
tors. eta vs tors. theta energy: -39.489
Dist. restrs. and SS energy: 12.365 (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: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -902.040280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.040280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.202228 (E_RNA)
where:
Base-Base interactions energy: -630.347
where: short stacking energy: -275.113
Base-Backbone interact. energy: -0.775
local terms energy: -279.119655
where:
bonds (distance) C4'-P energy: -57.757
bonds (distance) P-C4' energy: -63.243
flat angles C4'-P-C4' energy: -51.607
flat angles P-C4'-P energy: -39.524
tors. eta vs tors. theta energy: -66.988
Dist. restrs. and SS energy: 8.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -699.537896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.537896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -733.959258 (E_RNA)
where:
Base-Base interactions energy: -477.137
where: short stacking energy: -189.038
Base-Backbone interact. energy: -0.221
local terms energy: -256.601199
where:
bonds (distance) C4'-P energy: -59.816
bonds (distance) P-C4' energy: -51.196
flat angles C4'-P-C4' energy: -69.974
flat angles P-C4'-P energy: -32.291
tors. eta vs tors. theta energy: -43.324
Dist. restrs. and SS energy: 34.421 (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: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -710.494848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.494848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.663003 (E_RNA)
where:
Base-Base interactions energy: -474.755
where: short stacking energy: -196.991
Base-Backbone interact. energy: -2.415
local terms energy: -257.493110
where:
bonds (distance) C4'-P energy: -49.548
bonds (distance) P-C4' energy: -58.175
flat angles C4'-P-C4' energy: -66.872
flat angles P-C4'-P energy: -42.004
tors. eta vs tors. theta energy: -40.895
Dist. restrs. and SS energy: 24.168 (S_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: -638.239628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.239628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.261107 (E_RNA)
where:
Base-Base interactions energy: -414.769
where: short stacking energy: -170.547
Base-Backbone interact. energy: -1.287
local terms energy: -241.205148
where:
bonds (distance) C4'-P energy: -58.385
bonds (distance) P-C4' energy: -55.171
flat angles C4'-P-C4' energy: -59.390
flat angles P-C4'-P energy: -34.852
tors. eta vs tors. theta energy: -33.406
Dist. restrs. and SS energy: 19.021 (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: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -811.147001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.147001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.400167 (E_RNA)
where:
Base-Base interactions energy: -569.934
where: short stacking energy: -232.220
Base-Backbone interact. energy: -1.558
local terms energy: -246.908075
where:
bonds (distance) C4'-P energy: -46.718
bonds (distance) P-C4' energy: -64.254
flat angles C4'-P-C4' energy: -48.257
flat angles P-C4'-P energy: -28.668
tors. eta vs tors. theta energy: -59.011
Dist. restrs. and SS energy: 7.253 (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: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -646.055383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -646.055383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.102617 (E_RNA)
where:
Base-Base interactions energy: -443.226
where: short stacking energy: -172.411
Base-Backbone interact. energy: 2.283
local terms energy: -224.159883
where:
bonds (distance) C4'-P energy: -68.138
bonds (distance) P-C4' energy: -41.199
flat angles C4'-P-C4' energy: -47.386
flat angles P-C4'-P energy: -32.253
tors. eta vs tors. theta energy: -35.184
Dist. restrs. and SS energy: 19.047 (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: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -717.230697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.230697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.602564 (E_RNA)
where:
Base-Base interactions energy: -495.334
where: short stacking energy: -206.879
Base-Backbone interact. energy: -1.299
local terms energy: -239.969871
where:
bonds (distance) C4'-P energy: -50.546
bonds (distance) P-C4' energy: -58.381
flat angles C4'-P-C4' energy: -59.245
flat angles P-C4'-P energy: -23.816
tors. eta vs tors. theta energy: -47.982
Dist. restrs. and SS energy: 19.372 (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: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -1021.617737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.617737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.591114 (E_RNA)
where:
Base-Base interactions energy: -713.863
where: short stacking energy: -299.787
Base-Backbone interact. energy: 0.945
local terms energy: -317.673684
where:
bonds (distance) C4'-P energy: -65.465
bonds (distance) P-C4' energy: -72.529
flat angles C4'-P-C4' energy: -64.901
flat angles P-C4'-P energy: -43.067
tors. eta vs tors. theta energy: -71.713
Dist. restrs. and SS energy: 8.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -876.261207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.261207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.960885 (E_RNA)
where:
Base-Base interactions energy: -594.763
where: short stacking energy: -247.526
Base-Backbone interact. energy: -0.454
local terms energy: -287.743880
where:
bonds (distance) C4'-P energy: -66.953
bonds (distance) P-C4' energy: -57.787
flat angles C4'-P-C4' energy: -67.647
flat angles P-C4'-P energy: -44.270
tors. eta vs tors. theta energy: -51.087
Dist. restrs. and SS energy: 6.700 (S_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: -981.579709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.579709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.821334 (E_RNA)
where:
Base-Base interactions energy: -687.990
where: short stacking energy: -268.597
Base-Backbone interact. energy: -1.477
local terms energy: -294.354811
where:
bonds (distance) C4'-P energy: -61.213
bonds (distance) P-C4' energy: -57.889
flat angles C4'-P-C4' energy: -69.505
flat angles P-C4'-P energy: -39.677
tors. eta vs tors. theta energy: -66.071
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: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -805.583738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.583738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.975178 (E_RNA)
where:
Base-Base interactions energy: -531.043
where: short stacking energy: -208.960
Base-Backbone interact. energy: -0.368
local terms energy: -284.564610
where:
bonds (distance) C4'-P energy: -60.235
bonds (distance) P-C4' energy: -60.443
flat angles C4'-P-C4' energy: -65.505
flat angles P-C4'-P energy: -51.166
tors. eta vs tors. theta energy: -47.216
Dist. restrs. and SS energy: 10.391 (S_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: -809.823782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.823782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.321471 (E_RNA)
where:
Base-Base interactions energy: -559.142
where: short stacking energy: -231.480
Base-Backbone interact. energy: -0.216
local terms energy: -265.482860
where:
bonds (distance) C4'-P energy: -64.409
bonds (distance) P-C4' energy: -64.112
flat angles C4'-P-C4' energy: -56.681
flat angles P-C4'-P energy: -28.114
tors. eta vs tors. theta energy: -52.167
Dist. restrs. and SS energy: 11.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.520 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -725.516824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.516824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.820370 (E_RNA)
where:
Base-Base interactions energy: -509.424
where: short stacking energy: -195.706
Base-Backbone interact. energy: -2.635
local terms energy: -247.761727
where:
bonds (distance) C4'-P energy: -60.885
bonds (distance) P-C4' energy: -55.339
flat angles C4'-P-C4' energy: -52.692
flat angles P-C4'-P energy: -37.038
tors. eta vs tors. theta energy: -41.807
Dist. restrs. and SS energy: 34.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -857.295930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.295930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.535012 (E_RNA)
where:
Base-Base interactions energy: -577.499
where: short stacking energy: -237.104
Base-Backbone interact. energy: -1.272
local terms energy: -285.764121
where:
bonds (distance) C4'-P energy: -57.735
bonds (distance) P-C4' energy: -62.831
flat angles C4'-P-C4' energy: -62.856
flat angles P-C4'-P energy: -42.889
tors. eta vs tors. theta energy: -59.453
Dist. restrs. and SS energy: 7.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -659.240459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.240459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.546523 (E_RNA)
where:
Base-Base interactions energy: -423.757
where: short stacking energy: -181.791
Base-Backbone interact. energy: -1.349
local terms energy: -260.440482
where:
bonds (distance) C4'-P energy: -64.997
bonds (distance) P-C4' energy: -67.325
flat angles C4'-P-C4' energy: -39.202
flat angles P-C4'-P energy: -43.118
tors. eta vs tors. theta energy: -45.799
Dist. restrs. and SS energy: 26.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -742.917749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.917749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.043227 (E_RNA)
where:
Base-Base interactions energy: -522.005
where: short stacking energy: -220.861
Base-Backbone interact. energy: -1.816
local terms energy: -233.222351
where:
bonds (distance) C4'-P energy: -49.538
bonds (distance) P-C4' energy: -46.258
flat angles C4'-P-C4' energy: -54.350
flat angles P-C4'-P energy: -40.640
tors. eta vs tors. theta energy: -42.436
Dist. restrs. and SS energy: 14.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -712.063548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.063548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.041932 (E_RNA)
where:
Base-Base interactions energy: -488.753
where: short stacking energy: -196.667
Base-Backbone interact. energy: 0.416
local terms energy: -240.704873
where:
bonds (distance) C4'-P energy: -65.709
bonds (distance) P-C4' energy: -46.816
flat angles C4'-P-C4' energy: -48.952
flat angles P-C4'-P energy: -38.860
tors. eta vs tors. theta energy: -40.368
Dist. restrs. and SS energy: 16.978 (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: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -1069.490693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.490693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.573830 (E_RNA)
where:
Base-Base interactions energy: -737.258
where: short stacking energy: -296.388
Base-Backbone interact. energy: -0.641
local terms energy: -335.674448
where:
bonds (distance) C4'-P energy: -61.908
bonds (distance) P-C4' energy: -68.469
flat angles C4'-P-C4' energy: -75.098
flat angles P-C4'-P energy: -54.658
tors. eta vs tors. theta energy: -75.541
Dist. restrs. and SS energy: 4.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -1080.766039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.766039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.238552 (E_RNA)
where:
Base-Base interactions energy: -761.647
where: short stacking energy: -308.607
Base-Backbone interact. energy: -0.972
local terms energy: -319.619867
where:
bonds (distance) C4'-P energy: -58.576
bonds (distance) P-C4' energy: -59.976
flat angles C4'-P-C4' energy: -70.120
flat angles P-C4'-P energy: -48.535
tors. eta vs tors. theta energy: -82.413
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: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -864.696499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.696499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.300974 (E_RNA)
where:
Base-Base interactions energy: -578.542
where: short stacking energy: -245.845
Base-Backbone interact. energy: 0.097
local terms energy: -295.196402
where:
bonds (distance) C4'-P energy: -64.751
bonds (distance) P-C4' energy: -76.534
flat angles C4'-P-C4' energy: -62.071
flat angles P-C4'-P energy: -40.293
tors. eta vs tors. theta energy: -51.547
Dist. restrs. and SS energy: 8.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -841.371875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.371875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.622791 (E_RNA)
where:
Base-Base interactions energy: -563.575
where: short stacking energy: -222.106
Base-Backbone interact. energy: 0.752
local terms energy: -293.800316
where:
bonds (distance) C4'-P energy: -67.582
bonds (distance) P-C4' energy: -63.010
flat angles C4'-P-C4' energy: -64.340
flat angles P-C4'-P energy: -48.619
tors. eta vs tors. theta energy: -50.250
Dist. restrs. and SS energy: 15.251 (S_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: 5
Temperature: 1.100000
Total energy: -844.474448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.474448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.805702 (E_RNA)
where:
Base-Base interactions energy: -599.656
where: short stacking energy: -248.972
Base-Backbone interact. energy: -0.739
local terms energy: -258.055632
where:
bonds (distance) C4'-P energy: -39.035
bonds (distance) P-C4' energy: -66.577
flat angles C4'-P-C4' energy: -59.731
flat angles P-C4'-P energy: -31.221
tors. eta vs tors. theta energy: -61.492
Dist. restrs. and SS energy: 10.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.645 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -908.094853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.094853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.997738 (E_RNA)
where:
Base-Base interactions energy: -624.631
where: short stacking energy: -257.242
Base-Backbone interact. energy: -3.270
local terms energy: -291.097104
where:
bonds (distance) C4'-P energy: -65.540
bonds (distance) P-C4' energy: -56.703
flat angles C4'-P-C4' energy: -50.562
flat angles P-C4'-P energy: -46.873
tors. eta vs tors. theta energy: -71.420
Dist. restrs. and SS energy: 10.903 (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: 5
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -701.211810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.211810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.695509 (E_RNA)
where:
Base-Base interactions energy: -472.443
where: short stacking energy: -174.571
Base-Backbone interact. energy: -0.841
local terms energy: -262.411124
where:
bonds (distance) C4'-P energy: -61.572
bonds (distance) P-C4' energy: -68.724
flat angles C4'-P-C4' energy: -55.187
flat angles P-C4'-P energy: -36.111
tors. eta vs tors. theta energy: -40.817
Dist. restrs. and SS energy: 34.484 (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: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -870.525057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.525057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.128696 (E_RNA)
where:
Base-Base interactions energy: -624.040
where: short stacking energy: -247.791
Base-Backbone interact. energy: 1.217
local terms energy: -251.305687
where:
bonds (distance) C4'-P energy: -47.688
bonds (distance) P-C4' energy: -56.118
flat angles C4'-P-C4' energy: -54.320
flat angles P-C4'-P energy: -27.930
tors. eta vs tors. theta energy: -65.250
Dist. restrs. and SS energy: 3.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -704.757328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -704.757328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -724.930043 (E_RNA)
where:
Base-Base interactions energy: -488.782
where: short stacking energy: -196.080
Base-Backbone interact. energy: 0.355
local terms energy: -236.503226
where:
bonds (distance) C4'-P energy: -50.063
bonds (distance) P-C4' energy: -63.536
flat angles C4'-P-C4' energy: -60.489
flat angles P-C4'-P energy: -22.244
tors. eta vs tors. theta energy: -40.171
Dist. restrs. and SS energy: 20.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -738.128530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.128530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.920219 (E_RNA)
where:
Base-Base interactions energy: -538.816
where: short stacking energy: -216.270
Base-Backbone interact. energy: -1.256
local terms energy: -209.847914
where:
bonds (distance) C4'-P energy: -42.308
bonds (distance) P-C4' energy: -35.286
flat angles C4'-P-C4' energy: -49.888
flat angles P-C4'-P energy: -34.437
tors. eta vs tors. theta energy: -47.928
Dist. restrs. and SS energy: 11.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -1111.501202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.501202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.662259 (E_RNA)
where:
Base-Base interactions energy: -769.977
where: short stacking energy: -319.402
Base-Backbone interact. energy: 0.126
local terms energy: -346.811424
where:
bonds (distance) C4'-P energy: -67.051
bonds (distance) P-C4' energy: -75.144
flat angles C4'-P-C4' energy: -67.880
flat angles P-C4'-P energy: -42.835
tors. eta vs tors. theta energy: -93.900
Dist. restrs. and SS energy: 5.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -1075.956772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.956772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.040559 (E_RNA)
where:
Base-Base interactions energy: -728.995
where: short stacking energy: -294.592
Base-Backbone interact. energy: -0.738
local terms energy: -350.306954
where:
bonds (distance) C4'-P energy: -73.121
bonds (distance) P-C4' energy: -72.027
flat angles C4'-P-C4' energy: -63.516
flat angles P-C4'-P energy: -55.012
tors. eta vs tors. theta energy: -86.630
Dist. restrs. and SS energy: 4.084 (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: 2
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -888.221663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.221663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.281331 (E_RNA)
where:
Base-Base interactions energy: -599.860
where: short stacking energy: -249.243
Base-Backbone interact. energy: -0.043
local terms energy: -298.819687
where:
bonds (distance) C4'-P energy: -62.871
bonds (distance) P-C4' energy: -78.610
flat angles C4'-P-C4' energy: -58.570
flat angles P-C4'-P energy: -37.982
tors. eta vs tors. theta energy: -60.786
Dist. restrs. and SS energy: 10.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -822.773981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.773981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.633775 (E_RNA)
where:
Base-Base interactions energy: -555.719
where: short stacking energy: -226.449
Base-Backbone interact. energy: 0.200
local terms energy: -276.114647
where:
bonds (distance) C4'-P energy: -60.853
bonds (distance) P-C4' energy: -50.918
flat angles C4'-P-C4' energy: -69.147
flat angles P-C4'-P energy: -46.794
tors. eta vs tors. theta energy: -48.403
Dist. restrs. and SS energy: 8.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -995.965102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.965102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.223691 (E_RNA)
where:
Base-Base interactions energy: -712.568
where: short stacking energy: -291.648
Base-Backbone interact. energy: -0.868
local terms energy: -289.787921
where:
bonds (distance) C4'-P energy: -56.749
bonds (distance) P-C4' energy: -54.535
flat angles C4'-P-C4' energy: -57.420
flat angles P-C4'-P energy: -44.828
tors. eta vs tors. theta energy: -76.255
Dist. restrs. and SS energy: 7.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -845.356536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.356536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.713278 (E_RNA)
where:
Base-Base interactions energy: -581.008
where: short stacking energy: -233.043
Base-Backbone interact. energy: -2.260
local terms energy: -268.445198
where:
bonds (distance) C4'-P energy: -59.782
bonds (distance) P-C4' energy: -56.410
flat angles C4'-P-C4' energy: -62.369
flat angles P-C4'-P energy: -40.193
tors. eta vs tors. theta energy: -49.691
Dist. restrs. and SS energy: 6.357 (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: 10
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -937.077320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.077320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.511871 (E_RNA)
where:
Base-Base interactions energy: -670.962
where: short stacking energy: -261.205
Base-Backbone interact. energy: -0.442
local terms energy: -268.107502
where:
bonds (distance) C4'-P energy: -61.547
bonds (distance) P-C4' energy: -60.218
flat angles C4'-P-C4' energy: -43.573
flat angles P-C4'-P energy: -41.873
tors. eta vs tors. theta energy: -60.897
Dist. restrs. and SS energy: 2.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -667.969161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.969161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.690801 (E_RNA)
where:
Base-Base interactions energy: -475.998
where: short stacking energy: -199.077
Base-Backbone interact. energy: -0.624
local terms energy: -220.068894
where:
bonds (distance) C4'-P energy: -52.416
bonds (distance) P-C4' energy: -56.087
flat angles C4'-P-C4' energy: -41.966
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -43.669
Dist. restrs. and SS energy: 28.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -833.869462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.869462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.789893 (E_RNA)
where:
Base-Base interactions energy: -594.946
where: short stacking energy: -260.911
Base-Backbone interact. energy: -0.488
local terms energy: -244.879733
where:
bonds (distance) C4'-P energy: -52.286
bonds (distance) P-C4' energy: -58.306
flat angles C4'-P-C4' energy: -48.430
flat angles P-C4'-P energy: -25.183
tors. eta vs tors. theta energy: -60.675
Dist. restrs. and SS energy: 5.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -676.101166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.101166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -694.873614 (E_RNA)
where:
Base-Base interactions energy: -497.300
where: short stacking energy: -209.707
Base-Backbone interact. energy: -0.320
local terms energy: -197.253738
where:
bonds (distance) C4'-P energy: -49.243
bonds (distance) P-C4' energy: -60.351
flat angles C4'-P-C4' energy: -31.040
flat angles P-C4'-P energy: -21.866
tors. eta vs tors. theta energy: -34.754
Dist. restrs. and SS energy: 18.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -1133.302495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.302495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.820726 (E_RNA)
where:
Base-Base interactions energy: -783.332
where: short stacking energy: -341.419
Base-Backbone interact. energy: -0.127
local terms energy: -355.362104
where:
bonds (distance) C4'-P energy: -72.576
bonds (distance) P-C4' energy: -70.586
flat angles C4'-P-C4' energy: -75.517
flat angles P-C4'-P energy: -51.142
tors. eta vs tors. theta energy: -85.542
Dist. restrs. and SS energy: 5.518 (S_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: 7
Temperature: 0.950000
Total energy: -1058.558603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.558603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.728827 (E_RNA)
where:
Base-Base interactions energy: -723.869
where: short stacking energy: -298.985
Base-Backbone interact. energy: -0.610
local terms energy: -338.250589
where:
bonds (distance) C4'-P energy: -65.204
bonds (distance) P-C4' energy: -69.558
flat angles C4'-P-C4' energy: -64.314
flat angles P-C4'-P energy: -54.974
tors. eta vs tors. theta energy: -84.200
Dist. restrs. and SS energy: 4.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -881.358317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.358317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.114506 (E_RNA)
where:
Base-Base interactions energy: -611.578
where: short stacking energy: -247.902
Base-Backbone interact. energy: -0.067
local terms energy: -279.469427
where:
bonds (distance) C4'-P energy: -65.812
bonds (distance) P-C4' energy: -59.527
flat angles C4'-P-C4' energy: -64.639
flat angles P-C4'-P energy: -37.051
tors. eta vs tors. theta energy: -52.440
Dist. restrs. and SS energy: 9.756 (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: 9
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -1051.439340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.439340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.062089 (E_RNA)
where:
Base-Base interactions energy: -731.378
where: short stacking energy: -308.139
Base-Backbone interact. energy: -0.245
local terms energy: -326.439948
where:
bonds (distance) C4'-P energy: -63.492
bonds (distance) P-C4' energy: -62.267
flat angles C4'-P-C4' energy: -72.138
flat angles P-C4'-P energy: -41.860
tors. eta vs tors. theta energy: -86.684
Dist. restrs. and SS energy: 6.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -785.295835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.295835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.013702 (E_RNA)
where:
Base-Base interactions energy: -537.313
where: short stacking energy: -207.427
Base-Backbone interact. energy: -0.924
local terms energy: -262.776971
where:
bonds (distance) C4'-P energy: -59.745
bonds (distance) P-C4' energy: -70.522
flat angles C4'-P-C4' energy: -53.489
flat angles P-C4'-P energy: -37.197
tors. eta vs tors. theta energy: -41.824
Dist. restrs. and SS energy: 15.718 (S_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: 7
Temperature: 1.150000
Total energy: -1039.986170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.986170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.656088 (E_RNA)
where:
Base-Base interactions energy: -741.106
where: short stacking energy: -292.253
Base-Backbone interact. energy: 0.284
local terms energy: -300.833772
where:
bonds (distance) C4'-P energy: -60.179
bonds (distance) P-C4' energy: -58.148
flat angles C4'-P-C4' energy: -63.196
flat angles P-C4'-P energy: -41.576
tors. eta vs tors. theta energy: -77.736
Dist. restrs. and SS energy: 1.670 (S_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: 7
Temperature: 1.200000
Total energy: -833.824779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.824779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.200110 (E_RNA)
where:
Base-Base interactions energy: -573.003
where: short stacking energy: -237.535
Base-Backbone interact. energy: -0.757
local terms energy: -270.440310
where:
bonds (distance) C4'-P energy: -54.660
bonds (distance) P-C4' energy: -53.396
flat angles C4'-P-C4' energy: -68.396
flat angles P-C4'-P energy: -36.538
tors. eta vs tors. theta energy: -57.449
Dist. restrs. and SS energy: 10.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -942.192008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.192008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.312894 (E_RNA)
where:
Base-Base interactions energy: -666.781
where: short stacking energy: -272.819
Base-Backbone interact. energy: -0.154
local terms energy: -281.377977
where:
bonds (distance) C4'-P energy: -46.164
bonds (distance) P-C4' energy: -59.365
flat angles C4'-P-C4' energy: -58.052
flat angles P-C4'-P energy: -44.330
tors. eta vs tors. theta energy: -73.466
Dist. restrs. and SS energy: 6.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -632.085533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.085533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.763714 (E_RNA)
where:
Base-Base interactions energy: -415.507
where: short stacking energy: -188.789
Base-Backbone interact. energy: 0.120
local terms energy: -244.377309
where:
bonds (distance) C4'-P energy: -58.983
bonds (distance) P-C4' energy: -62.820
flat angles C4'-P-C4' energy: -60.106
flat angles P-C4'-P energy: -22.746
tors. eta vs tors. theta energy: -39.722
Dist. restrs. and SS energy: 27.678 (S_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: 7
Temperature: 1.350000
Total energy: -692.950943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.950943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.217411 (E_RNA)
where:
Base-Base interactions energy: -470.294
where: short stacking energy: -190.384
Base-Backbone interact. energy: -1.455
local terms energy: -239.468700
where:
bonds (distance) C4'-P energy: -58.733
bonds (distance) P-C4' energy: -55.870
flat angles C4'-P-C4' energy: -58.482
flat angles P-C4'-P energy: -25.210
tors. eta vs tors. theta energy: -41.174
Dist. restrs. and SS energy: 18.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -1132.210777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.210777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.043073 (E_RNA)
where:
Base-Base interactions energy: -811.154
where: short stacking energy: -340.701
Base-Backbone interact. energy: -0.877
local terms energy: -324.012086
where:
bonds (distance) C4'-P energy: -64.228
bonds (distance) P-C4' energy: -64.532
flat angles C4'-P-C4' energy: -67.572
flat angles P-C4'-P energy: -41.015
tors. eta vs tors. theta energy: -86.665
Dist. restrs. and SS energy: 3.832 (S_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: 8
Temperature: 0.950000
Total energy: -1074.647195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.647195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.369634 (E_RNA)
where:
Base-Base interactions energy: -743.691
where: short stacking energy: -315.887
Base-Backbone interact. energy: -0.270
local terms energy: -338.408657
where:
bonds (distance) C4'-P energy: -56.386
bonds (distance) P-C4' energy: -74.064
flat angles C4'-P-C4' energy: -70.671
flat angles P-C4'-P energy: -45.698
tors. eta vs tors. theta energy: -91.589
Dist. restrs. and SS energy: 7.722 (S_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: 8
Temperature: 1.000000
Total energy: -1104.782185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.782185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.130949 (E_RNA)
where:
Base-Base interactions energy: -774.582
where: short stacking energy: -322.032
Base-Backbone interact. energy: -1.867
local terms energy: -337.681770
where:
bonds (distance) C4'-P energy: -67.695
bonds (distance) P-C4' energy: -66.307
flat angles C4'-P-C4' energy: -70.214
flat angles P-C4'-P energy: -45.525
tors. eta vs tors. theta energy: -87.941
Dist. restrs. and SS energy: 9.349 (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: 2
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -899.465180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.465180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.499879 (E_RNA)
where:
Base-Base interactions energy: -628.122
where: short stacking energy: -243.775
Base-Backbone interact. energy: -1.896
local terms energy: -281.481639
where:
bonds (distance) C4'-P energy: -59.184
bonds (distance) P-C4' energy: -52.230
flat angles C4'-P-C4' energy: -65.580
flat angles P-C4'-P energy: -45.444
tors. eta vs tors. theta energy: -59.044
Dist. restrs. and SS energy: 12.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -1107.751976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.751976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.208396 (E_RNA)
where:
Base-Base interactions energy: -788.664
where: short stacking energy: -311.647
Base-Backbone interact. energy: -1.131
local terms energy: -319.413899
where:
bonds (distance) C4'-P energy: -61.371
bonds (distance) P-C4' energy: -49.808
flat angles C4'-P-C4' energy: -72.863
flat angles P-C4'-P energy: -50.249
tors. eta vs tors. theta energy: -85.124
Dist. restrs. and SS energy: 1.456 (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: 1
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -769.476342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.476342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.948812 (E_RNA)
where:
Base-Base interactions energy: -503.154
where: short stacking energy: -194.787
Base-Backbone interact. energy: 3.779
local terms energy: -277.573505
where:
bonds (distance) C4'-P energy: -66.382
bonds (distance) P-C4' energy: -68.601
flat angles C4'-P-C4' energy: -59.498
flat angles P-C4'-P energy: -35.280
tors. eta vs tors. theta energy: -47.812
Dist. restrs. and SS energy: 7.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -975.563690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.563690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.632545 (E_RNA)
where:
Base-Base interactions energy: -682.703
where: short stacking energy: -291.311
Base-Backbone interact. energy: 0.248
local terms energy: -302.177259
where:
bonds (distance) C4'-P energy: -58.818
bonds (distance) P-C4' energy: -60.841
flat angles C4'-P-C4' energy: -52.152
flat angles P-C4'-P energy: -46.286
tors. eta vs tors. theta energy: -84.080
Dist. restrs. and SS energy: 9.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -827.539471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.539471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.983103 (E_RNA)
where:
Base-Base interactions energy: -558.778
where: short stacking energy: -216.228
Base-Backbone interact. energy: -0.851
local terms energy: -280.353622
where:
bonds (distance) C4'-P energy: -61.447
bonds (distance) P-C4' energy: -70.569
flat angles C4'-P-C4' energy: -66.112
flat angles P-C4'-P energy: -26.833
tors. eta vs tors. theta energy: -55.392
Dist. restrs. and SS energy: 12.444 (S_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: 8
Temperature: 1.300000
Total energy: -789.882901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.882901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.007361 (E_RNA)
where:
Base-Base interactions energy: -574.780
where: short stacking energy: -231.782
Base-Backbone interact. energy: -1.519
local terms energy: -230.708702
where:
bonds (distance) C4'-P energy: -45.345
bonds (distance) P-C4' energy: -47.953
flat angles C4'-P-C4' energy: -53.834
flat angles P-C4'-P energy: -28.453
tors. eta vs tors. theta energy: -55.124
Dist. restrs. and SS energy: 17.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -674.814648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.814648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.566878 (E_RNA)
where:
Base-Base interactions energy: -476.506
where: short stacking energy: -176.870
Base-Backbone interact. energy: 0.280
local terms energy: -221.341427
where:
bonds (distance) C4'-P energy: -47.339
bonds (distance) P-C4' energy: -42.814
flat angles C4'-P-C4' energy: -61.092
flat angles P-C4'-P energy: -30.621
tors. eta vs tors. theta energy: -39.476
Dist. restrs. and SS energy: 22.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -1119.825486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.825486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.680128 (E_RNA)
where:
Base-Base interactions energy: -796.485
where: short stacking energy: -323.924
Base-Backbone interact. energy: -0.775
local terms energy: -327.420671
where:
bonds (distance) C4'-P energy: -56.617
bonds (distance) P-C4' energy: -68.052
flat angles C4'-P-C4' energy: -73.141
flat angles P-C4'-P energy: -49.685
tors. eta vs tors. theta energy: -79.926
Dist. restrs. and SS energy: 4.855 (S_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: 9
Temperature: 0.950000
Total energy: -1163.980545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.980545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.754757 (E_RNA)
where:
Base-Base interactions energy: -802.297
where: short stacking energy: -353.904
Base-Backbone interact. energy: -1.895
local terms energy: -365.562569
where:
bonds (distance) C4'-P energy: -64.957
bonds (distance) P-C4' energy: -66.304
flat angles C4'-P-C4' energy: -74.380
flat angles P-C4'-P energy: -54.675
tors. eta vs tors. theta energy: -105.247
Dist. restrs. and SS energy: 5.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -1049.066788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.066788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.070707 (E_RNA)
where:
Base-Base interactions energy: -726.666
where: short stacking energy: -312.355
Base-Backbone interact. energy: 0.678
local terms energy: -331.082756
where:
bonds (distance) C4'-P energy: -51.763
bonds (distance) P-C4' energy: -74.489
flat angles C4'-P-C4' energy: -73.848
flat angles P-C4'-P energy: -49.925
tors. eta vs tors. theta energy: -81.058
Dist. restrs. and SS energy: 8.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -1162.845832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.845832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.765190 (E_RNA)
where:
Base-Base interactions energy: -812.257
where: short stacking energy: -339.592
Base-Backbone interact. energy: -1.161
local terms energy: -350.347208
where:
bonds (distance) C4'-P energy: -70.260
bonds (distance) P-C4' energy: -63.374
flat angles C4'-P-C4' energy: -68.509
flat angles P-C4'-P energy: -47.181
tors. eta vs tors. theta energy: -101.023
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -858.639387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.639387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.255541 (E_RNA)
where:
Base-Base interactions energy: -593.135
where: short stacking energy: -226.951
Base-Backbone interact. energy: -0.799
local terms energy: -276.321796
where:
bonds (distance) C4'-P energy: -58.341
bonds (distance) P-C4' energy: -73.247
flat angles C4'-P-C4' energy: -60.219
flat angles P-C4'-P energy: -30.298
tors. eta vs tors. theta energy: -54.217
Dist. restrs. and SS energy: 11.616 (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: 8
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -967.182669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.182669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.502972 (E_RNA)
where:
Base-Base interactions energy: -678.122
where: short stacking energy: -292.379
Base-Backbone interact. energy: 0.668
local terms energy: -297.049645
where:
bonds (distance) C4'-P energy: -57.136
bonds (distance) P-C4' energy: -49.981
flat angles C4'-P-C4' energy: -66.690
flat angles P-C4'-P energy: -43.289
tors. eta vs tors. theta energy: -79.953
Dist. restrs. and SS energy: 7.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -758.985053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.985053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.082475 (E_RNA)
where:
Base-Base interactions energy: -536.512
where: short stacking energy: -229.019
Base-Backbone interact. energy: -0.115
local terms energy: -239.456063
where:
bonds (distance) C4'-P energy: -60.606
bonds (distance) P-C4' energy: -61.246
flat angles C4'-P-C4' energy: -41.388
flat angles P-C4'-P energy: -31.702
tors. eta vs tors. theta energy: -44.514
Dist. restrs. and SS energy: 17.097 (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: 7
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -863.367010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.367010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.493436 (E_RNA)
where:
Base-Base interactions energy: -595.067
where: short stacking energy: -249.499
Base-Backbone interact. energy: 2.601
local terms energy: -292.290923
where:
bonds (distance) C4'-P energy: -50.877
bonds (distance) P-C4' energy: -59.195
flat angles C4'-P-C4' energy: -63.067
flat angles P-C4'-P energy: -46.713
tors. eta vs tors. theta energy: -72.438
Dist. restrs. and SS energy: 20.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -811.450932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.450932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.389729 (E_RNA)
where:
Base-Base interactions energy: -568.083
where: short stacking energy: -241.823
Base-Backbone interact. energy: -2.120
local terms energy: -254.187443
where:
bonds (distance) C4'-P energy: -43.806
bonds (distance) P-C4' energy: -60.658
flat angles C4'-P-C4' energy: -56.899
flat angles P-C4'-P energy: -37.766
tors. eta vs tors. theta energy: -55.059
Dist. restrs. and SS energy: 12.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -765.992555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.992555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.904418 (E_RNA)
where:
Base-Base interactions energy: -536.608
where: short stacking energy: -224.089
Base-Backbone interact. energy: 2.758
local terms energy: -246.054783
where:
bonds (distance) C4'-P energy: -44.710
bonds (distance) P-C4' energy: -58.321
flat angles C4'-P-C4' energy: -50.792
flat angles P-C4'-P energy: -37.600
tors. eta vs tors. theta energy: -54.631
Dist. restrs. and SS energy: 13.912 (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: 9
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -1178.320971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.320971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.965436 (E_RNA)
where:
Base-Base interactions energy: -832.903
where: short stacking energy: -380.899
Base-Backbone interact. energy: -1.102
local terms energy: -348.959893
where:
bonds (distance) C4'-P energy: -66.770
bonds (distance) P-C4' energy: -52.898
flat angles C4'-P-C4' energy: -69.948
flat angles P-C4'-P energy: -55.378
tors. eta vs tors. theta energy: -103.966
Dist. restrs. and SS energy: 4.644 (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: 4
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -1120.813727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.813727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.376701 (E_RNA)
where:
Base-Base interactions energy: -787.569
where: short stacking energy: -325.881
Base-Backbone interact. energy: -2.104
local terms energy: -333.703045
where:
bonds (distance) C4'-P energy: -62.283
bonds (distance) P-C4' energy: -67.269
flat angles C4'-P-C4' energy: -71.621
flat angles P-C4'-P energy: -36.924
tors. eta vs tors. theta energy: -95.606
Dist. restrs. and SS energy: 2.563 (S_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: 10
Temperature: 1.000000
Total energy: -1166.814684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.814684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.807827 (E_RNA)
where:
Base-Base interactions energy: -825.695
where: short stacking energy: -342.854
Base-Backbone interact. energy: -0.794
local terms energy: -341.319092
where:
bonds (distance) C4'-P energy: -61.256
bonds (distance) P-C4' energy: -61.402
flat angles C4'-P-C4' energy: -75.064
flat angles P-C4'-P energy: -46.043
tors. eta vs tors. theta energy: -97.554
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: 4, replica: 3
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -1016.491081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.491081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.435357 (E_RNA)
where:
Base-Base interactions energy: -697.030
where: short stacking energy: -292.083
Base-Backbone interact. energy: 1.112
local terms energy: -324.517297
where:
bonds (distance) C4'-P energy: -56.773
bonds (distance) P-C4' energy: -67.257
flat angles C4'-P-C4' energy: -77.262
flat angles P-C4'-P energy: -44.195
tors. eta vs tors. theta energy: -79.030
Dist. restrs. and SS energy: 3.944 (S_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: 10
Temperature: 1.100000
Total energy: -1021.930376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.930376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.900638 (E_RNA)
where:
Base-Base interactions energy: -705.853
where: short stacking energy: -308.971
Base-Backbone interact. energy: 0.446
local terms energy: -323.493446
where:
bonds (distance) C4'-P energy: -42.312
bonds (distance) P-C4' energy: -72.943
flat angles C4'-P-C4' energy: -68.812
flat angles P-C4'-P energy: -53.029
tors. eta vs tors. theta energy: -86.397
Dist. restrs. and SS energy: 6.970 (S_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: -846.038589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.038589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.684470 (E_RNA)
where:
Base-Base interactions energy: -598.708
where: short stacking energy: -271.422
Base-Backbone interact. energy: 0.993
local terms energy: -261.969674
where:
bonds (distance) C4'-P energy: -58.999
bonds (distance) P-C4' energy: -45.436
flat angles C4'-P-C4' energy: -43.038
flat angles P-C4'-P energy: -39.454
tors. eta vs tors. theta energy: -75.043
Dist. restrs. and SS energy: 13.646 (S_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: 10
Temperature: 1.200000
Total energy: -878.460730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.460730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.555181 (E_RNA)
where:
Base-Base interactions energy: -601.238
where: short stacking energy: -267.292
Base-Backbone interact. energy: 2.125
local terms energy: -295.442300
where:
bonds (distance) C4'-P energy: -58.715
bonds (distance) P-C4' energy: -49.600
flat angles C4'-P-C4' energy: -70.707
flat angles P-C4'-P energy: -41.941
tors. eta vs tors. theta energy: -74.479
Dist. restrs. and SS energy: 16.094 (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: 1
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -748.515701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.515701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.739063 (E_RNA)
where:
Base-Base interactions energy: -510.506
where: short stacking energy: -216.043
Base-Backbone interact. energy: -0.246
local terms energy: -257.986695
where:
bonds (distance) C4'-P energy: -62.533
bonds (distance) P-C4' energy: -62.310
flat angles C4'-P-C4' energy: -61.529
flat angles P-C4'-P energy: -24.005
tors. eta vs tors. theta energy: -47.609
Dist. restrs. and SS energy: 20.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -825.659176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.659176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.780904 (E_RNA)
where:
Base-Base interactions energy: -600.454
where: short stacking energy: -255.570
Base-Backbone interact. energy: -1.546
local terms energy: -233.780547
where:
bonds (distance) C4'-P energy: -27.796
bonds (distance) P-C4' energy: -57.399
flat angles C4'-P-C4' energy: -49.223
flat angles P-C4'-P energy: -34.651
tors. eta vs tors. theta energy: -64.711
Dist. restrs. and SS energy: 10.122 (S_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: 10
Temperature: 1.350000
Total energy: -816.918173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.918173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.813530 (E_RNA)
where:
Base-Base interactions energy: -581.890
where: short stacking energy: -245.725
Base-Backbone interact. energy: 1.483
local terms energy: -246.406828
where:
bonds (distance) C4'-P energy: -55.859
bonds (distance) P-C4' energy: -56.833
flat angles C4'-P-C4' energy: -57.720
flat angles P-C4'-P energy: -12.718
tors. eta vs tors. theta energy: -63.276
Dist. restrs. and SS energy: 9.895 (S_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: 11
Temperature: 0.900000
Total energy: -1204.370743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.370743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.307082 (E_RNA)
where:
Base-Base interactions energy: -835.311
where: short stacking energy: -372.137
Base-Backbone interact. energy: -0.858
local terms energy: -373.138346
where:
bonds (distance) C4'-P energy: -69.909
bonds (distance) P-C4' energy: -71.015
flat angles C4'-P-C4' energy: -76.044
flat angles P-C4'-P energy: -55.189
tors. eta vs tors. theta energy: -100.981
Dist. restrs. and SS energy: 4.936 (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: 10
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -1209.789316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.789316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.146295 (E_RNA)
where:
Base-Base interactions energy: -871.782
where: short stacking energy: -350.204
Base-Backbone interact. energy: 0.445
local terms energy: -338.809359
where:
bonds (distance) C4'-P energy: -58.874
bonds (distance) P-C4' energy: -61.723
flat angles C4'-P-C4' energy: -74.754
flat angles P-C4'-P energy: -55.467
tors. eta vs tors. theta energy: -87.991
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: 3, replica: 4
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -1112.857356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.857356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.115594 (E_RNA)
where:
Base-Base interactions energy: -813.186
where: short stacking energy: -340.937
Base-Backbone interact. energy: -2.138
local terms energy: -303.790870
where:
bonds (distance) C4'-P energy: -59.569
bonds (distance) P-C4' energy: -59.885
flat angles C4'-P-C4' energy: -61.479
flat angles P-C4'-P energy: -43.893
tors. eta vs tors. theta energy: -78.964
Dist. restrs. and SS energy: 6.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -1055.490303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.490303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.494127 (E_RNA)
where:
Base-Base interactions energy: -735.905
where: short stacking energy: -289.014
Base-Backbone interact. energy: -0.843
local terms energy: -324.746075
where:
bonds (distance) C4'-P energy: -71.432
bonds (distance) P-C4' energy: -64.173
flat angles C4'-P-C4' energy: -63.936
flat angles P-C4'-P energy: -45.769
tors. eta vs tors. theta energy: -79.436
Dist. restrs. and SS energy: 6.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -1015.215112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.215112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.431133 (E_RNA)
where:
Base-Base interactions energy: -713.463
where: short stacking energy: -289.731
Base-Backbone interact. energy: -0.228
local terms energy: -305.739501
where:
bonds (distance) C4'-P energy: -56.687
bonds (distance) P-C4' energy: -56.261
flat angles C4'-P-C4' energy: -67.654
flat angles P-C4'-P energy: -45.146
tors. eta vs tors. theta energy: -79.991
Dist. restrs. and SS energy: 4.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -918.340883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.340883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.756576 (E_RNA)
where:
Base-Base interactions energy: -620.693
where: short stacking energy: -265.528
Base-Backbone interact. energy: -1.450
local terms energy: -311.614261
where:
bonds (distance) C4'-P energy: -64.956
bonds (distance) P-C4' energy: -56.233
flat angles C4'-P-C4' energy: -68.025
flat angles P-C4'-P energy: -39.054
tors. eta vs tors. theta energy: -83.346
Dist. restrs. and SS energy: 15.416 (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: 11
Temperature: 1.200000
Total energy: -841.572886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.572886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.001252 (E_RNA)
where:
Base-Base interactions energy: -567.805
where: short stacking energy: -239.898
Base-Backbone interact. energy: -1.803
local terms energy: -281.393129
where:
bonds (distance) C4'-P energy: -59.408
bonds (distance) P-C4' energy: -66.899
flat angles C4'-P-C4' energy: -60.201
flat angles P-C4'-P energy: -36.746
tors. eta vs tors. theta energy: -58.139
Dist. restrs. and SS energy: 9.428 (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: 11
Temperature: 1.250000
Total energy: -937.461419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.461419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.837241 (E_RNA)
where:
Base-Base interactions energy: -655.876
where: short stacking energy: -251.253
Base-Backbone interact. energy: 1.073
local terms energy: -285.034542
where:
bonds (distance) C4'-P energy: -63.697
bonds (distance) P-C4' energy: -54.324
flat angles C4'-P-C4' energy: -53.029
flat angles P-C4'-P energy: -45.211
tors. eta vs tors. theta energy: -68.774
Dist. restrs. and SS energy: 2.376 (S_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: 11
Temperature: 1.300000
Total energy: -770.851646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.851646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.734277 (E_RNA)
where:
Base-Base interactions energy: -553.079
where: short stacking energy: -224.322
Base-Backbone interact. energy: -1.021
local terms energy: -227.633794
where:
bonds (distance) C4'-P energy: -39.127
bonds (distance) P-C4' energy: -64.857
flat angles C4'-P-C4' energy: -48.609
flat angles P-C4'-P energy: -24.194
tors. eta vs tors. theta energy: -50.846
Dist. restrs. and SS energy: 10.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -830.274408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.274408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.784543 (E_RNA)
where:
Base-Base interactions energy: -593.959
where: short stacking energy: -238.295
Base-Backbone interact. energy: -1.107
local terms energy: -252.718691
where:
bonds (distance) C4'-P energy: -50.126
bonds (distance) P-C4' energy: -49.021
flat angles C4'-P-C4' energy: -63.974
flat angles P-C4'-P energy: -37.725
tors. eta vs tors. theta energy: -51.872
Dist. restrs. and SS energy: 17.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -1237.433243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.433243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.101112 (E_RNA)
where:
Base-Base interactions energy: -876.511
where: short stacking energy: -377.101
Base-Backbone interact. energy: -1.627
local terms energy: -364.963642
where:
bonds (distance) C4'-P energy: -61.826
bonds (distance) P-C4' energy: -72.909
flat angles C4'-P-C4' energy: -77.325
flat angles P-C4'-P energy: -50.303
tors. eta vs tors. theta energy: -102.600
Dist. restrs. and SS energy: 5.668 (S_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: 12
Temperature: 0.950000
Total energy: -1206.618621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.618621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.889689 (E_RNA)
where:
Base-Base interactions energy: -855.637
where: short stacking energy: -356.372
Base-Backbone interact. energy: 0.741
local terms energy: -351.993492
where:
bonds (distance) C4'-P energy: -63.542
bonds (distance) P-C4' energy: -66.355
flat angles C4'-P-C4' energy: -69.613
flat angles P-C4'-P energy: -53.182
tors. eta vs tors. theta energy: -99.301
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: 4
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -1116.438149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.438149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.803356 (E_RNA)
where:
Base-Base interactions energy: -786.394
where: short stacking energy: -343.055
Base-Backbone interact. energy: -1.343
local terms energy: -333.067048
where:
bonds (distance) C4'-P energy: -64.429
bonds (distance) P-C4' energy: -64.042
flat angles C4'-P-C4' energy: -74.524
flat angles P-C4'-P energy: -45.924
tors. eta vs tors. theta energy: -84.149
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: 4, replica: 8
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -1076.919728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.919728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.674081 (E_RNA)
where:
Base-Base interactions energy: -757.153
where: short stacking energy: -325.357
Base-Backbone interact. energy: -0.362
local terms energy: -329.159647
where:
bonds (distance) C4'-P energy: -68.348
bonds (distance) P-C4' energy: -59.946
flat angles C4'-P-C4' energy: -71.831
flat angles P-C4'-P energy: -44.756
tors. eta vs tors. theta energy: -84.278
Dist. restrs. and SS energy: 9.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -1044.476190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.476190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.838324 (E_RNA)
where:
Base-Base interactions energy: -733.427
where: short stacking energy: -291.119
Base-Backbone interact. energy: -1.204
local terms energy: -316.207055
where:
bonds (distance) C4'-P energy: -60.746
bonds (distance) P-C4' energy: -65.299
flat angles C4'-P-C4' energy: -69.407
flat angles P-C4'-P energy: -43.670
tors. eta vs tors. theta energy: -77.084
Dist. restrs. and SS energy: 6.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -938.289731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.289731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.305398 (E_RNA)
where:
Base-Base interactions energy: -646.403
where: short stacking energy: -269.030
Base-Backbone interact. energy: -1.714
local terms energy: -299.187965
where:
bonds (distance) C4'-P energy: -65.135
bonds (distance) P-C4' energy: -62.026
flat angles C4'-P-C4' energy: -59.951
flat angles P-C4'-P energy: -43.999
tors. eta vs tors. theta energy: -68.077
Dist. restrs. and SS energy: 9.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -947.879756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.879756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.422665 (E_RNA)
where:
Base-Base interactions energy: -668.119
where: short stacking energy: -275.189
Base-Backbone interact. energy: -0.382
local terms energy: -286.921760
where:
bonds (distance) C4'-P energy: -48.540
bonds (distance) P-C4' energy: -64.285
flat angles C4'-P-C4' energy: -59.787
flat angles P-C4'-P energy: -42.144
tors. eta vs tors. theta energy: -72.166
Dist. restrs. and SS energy: 7.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -866.695521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.695521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.160109 (E_RNA)
where:
Base-Base interactions energy: -587.916
where: short stacking energy: -240.733
Base-Backbone interact. energy: 2.131
local terms energy: -289.586491
where:
bonds (distance) C4'-P energy: -62.108
bonds (distance) P-C4' energy: -62.746
flat angles C4'-P-C4' energy: -64.409
flat angles P-C4'-P energy: -37.915
tors. eta vs tors. theta energy: -62.408
Dist. restrs. and SS energy: 8.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -840.426603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.426603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.163431 (E_RNA)
where:
Base-Base interactions energy: -579.132
where: short stacking energy: -235.817
Base-Backbone interact. energy: 0.414
local terms energy: -273.445596
where:
bonds (distance) C4'-P energy: -54.796
bonds (distance) P-C4' energy: -70.084
flat angles C4'-P-C4' energy: -62.881
flat angles P-C4'-P energy: -48.679
tors. eta vs tors. theta energy: -37.006
Dist. restrs. and SS energy: 11.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -802.636965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.636965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.148719 (E_RNA)
where:
Base-Base interactions energy: -547.476
where: short stacking energy: -220.633
Base-Backbone interact. energy: 5.156
local terms energy: -270.828217
where:
bonds (distance) C4'-P energy: -52.667
bonds (distance) P-C4' energy: -59.965
flat angles C4'-P-C4' energy: -64.554
flat angles P-C4'-P energy: -37.518
tors. eta vs tors. theta energy: -56.125
Dist. restrs. and SS energy: 10.512 (S_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: 13
Temperature: 0.900000
Total energy: -1217.016211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.016211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.549008 (E_RNA)
where:
Base-Base interactions energy: -868.518
where: short stacking energy: -373.416
Base-Backbone interact. energy: -0.267
local terms energy: -356.763786
where:
bonds (distance) C4'-P energy: -64.468
bonds (distance) P-C4' energy: -61.650
flat angles C4'-P-C4' energy: -74.379
flat angles P-C4'-P energy: -51.276
tors. eta vs tors. theta energy: -104.990
Dist. restrs. and SS energy: 8.533 (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: 10
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -1180.403256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.403256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.574094 (E_RNA)
where:
Base-Base interactions energy: -835.221
where: short stacking energy: -338.925
Base-Backbone interact. energy: -1.919
local terms energy: -344.434245
where:
bonds (distance) C4'-P energy: -59.448
bonds (distance) P-C4' energy: -62.364
flat angles C4'-P-C4' energy: -71.232
flat angles P-C4'-P energy: -58.726
tors. eta vs tors. theta energy: -92.665
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: 3, replica: 4
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -1097.387602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.387602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.889361 (E_RNA)
where:
Base-Base interactions energy: -772.580
where: short stacking energy: -328.850
Base-Backbone interact. energy: -0.346
local terms energy: -330.963603
where:
bonds (distance) C4'-P energy: -57.077
bonds (distance) P-C4' energy: -66.636
flat angles C4'-P-C4' energy: -68.373
flat angles P-C4'-P energy: -45.789
tors. eta vs tors. theta energy: -93.088
Dist. restrs. and SS energy: 6.502 (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: 8
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -1094.814705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.814705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.940097 (E_RNA)
where:
Base-Base interactions energy: -774.336
where: short stacking energy: -329.464
Base-Backbone interact. energy: -0.714
local terms energy: -323.889467
where:
bonds (distance) C4'-P energy: -67.764
bonds (distance) P-C4' energy: -48.400
flat angles C4'-P-C4' energy: -63.262
flat angles P-C4'-P energy: -52.407
tors. eta vs tors. theta energy: -92.056
Dist. restrs. and SS energy: 4.125 (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: 3
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -1015.675060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.675060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.979926 (E_RNA)
where:
Base-Base interactions energy: -718.559
where: short stacking energy: -283.442
Base-Backbone interact. energy: -1.190
local terms energy: -300.230390
where:
bonds (distance) C4'-P energy: -55.798
bonds (distance) P-C4' energy: -64.599
flat angles C4'-P-C4' energy: -64.369
flat angles P-C4'-P energy: -38.617
tors. eta vs tors. theta energy: -76.847
Dist. restrs. and SS energy: 4.305 (S_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: 13
Temperature: 1.150000
Total energy: -987.803423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.803423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.695657 (E_RNA)
where:
Base-Base interactions energy: -670.587
where: short stacking energy: -285.973
Base-Backbone interact. energy: -0.106
local terms energy: -320.002650
where:
bonds (distance) C4'-P energy: -59.381
bonds (distance) P-C4' energy: -61.811
flat angles C4'-P-C4' energy: -73.203
flat angles P-C4'-P energy: -40.071
tors. eta vs tors. theta energy: -85.536
Dist. restrs. and SS energy: 2.892 (S_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: 13
Temperature: 1.200000
Total energy: -925.106855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.106855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.872893 (E_RNA)
where:
Base-Base interactions energy: -659.994
where: short stacking energy: -286.752
Base-Backbone interact. energy: -1.670
local terms energy: -272.208143
where:
bonds (distance) C4'-P energy: -45.920
bonds (distance) P-C4' energy: -60.783
flat angles C4'-P-C4' energy: -48.035
flat angles P-C4'-P energy: -41.074
tors. eta vs tors. theta energy: -76.396
Dist. restrs. and SS energy: 8.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -894.809507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.809507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.059306 (E_RNA)
where:
Base-Base interactions energy: -649.001
where: short stacking energy: -279.918
Base-Backbone interact. energy: 1.693
local terms energy: -257.875147
where:
bonds (distance) C4'-P energy: -41.564
bonds (distance) P-C4' energy: -65.233
flat angles C4'-P-C4' energy: -61.795
flat angles P-C4'-P energy: -29.896
tors. eta vs tors. theta energy: -59.388
Dist. restrs. and SS energy: 10.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -826.394634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.394634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.610843 (E_RNA)
where:
Base-Base interactions energy: -602.781
where: short stacking energy: -237.575
Base-Backbone interact. energy: -0.851
local terms energy: -237.979431
where:
bonds (distance) C4'-P energy: -43.275
bonds (distance) P-C4' energy: -55.584
flat angles C4'-P-C4' energy: -61.678
flat angles P-C4'-P energy: -12.719
tors. eta vs tors. theta energy: -64.723
Dist. restrs. and SS energy: 15.216 (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: 1
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -774.595002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.595002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.965824 (E_RNA)
where:
Base-Base interactions energy: -537.821
where: short stacking energy: -223.037
Base-Backbone interact. energy: 1.176
local terms energy: -249.321006
where:
bonds (distance) C4'-P energy: -60.083
bonds (distance) P-C4' energy: -42.770
flat angles C4'-P-C4' energy: -55.724
flat angles P-C4'-P energy: -28.695
tors. eta vs tors. theta energy: -62.049
Dist. restrs. and SS energy: 11.371 (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: 14
Temperature: 0.900000
Total energy: -1220.386900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.386900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.457266 (E_RNA)
where:
Base-Base interactions energy: -863.438
where: short stacking energy: -349.601
Base-Backbone interact. energy: 1.433
local terms energy: -365.798320
where:
bonds (distance) C4'-P energy: -66.238
bonds (distance) P-C4' energy: -70.143
flat angles C4'-P-C4' energy: -81.204
flat angles P-C4'-P energy: -51.019
tors. eta vs tors. theta energy: -97.194
Dist. restrs. and SS energy: 7.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -1185.770109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.770109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.126907 (E_RNA)
where:
Base-Base interactions energy: -843.922
where: short stacking energy: -347.187
Base-Backbone interact. energy: -0.077
local terms energy: -343.127090
where:
bonds (distance) C4'-P energy: -66.281
bonds (distance) P-C4' energy: -68.465
flat angles C4'-P-C4' energy: -73.155
flat angles P-C4'-P energy: -44.473
tors. eta vs tors. theta energy: -90.753
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -1127.965883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.965883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.137459 (E_RNA)
where:
Base-Base interactions energy: -791.018
where: short stacking energy: -331.558
Base-Backbone interact. energy: -1.307
local terms energy: -336.965105
where:
bonds (distance) C4'-P energy: -59.300
bonds (distance) P-C4' energy: -63.109
flat angles C4'-P-C4' energy: -77.528
flat angles P-C4'-P energy: -52.167
tors. eta vs tors. theta energy: -84.862
Dist. restrs. and SS energy: 1.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -1066.062502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.062502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.089244 (E_RNA)
where:
Base-Base interactions energy: -756.087
where: short stacking energy: -309.660
Base-Backbone interact. energy: -1.882
local terms energy: -314.119355
where:
bonds (distance) C4'-P energy: -59.117
bonds (distance) P-C4' energy: -68.029
flat angles C4'-P-C4' energy: -61.387
flat angles P-C4'-P energy: -50.054
tors. eta vs tors. theta energy: -75.532
Dist. restrs. and SS energy: 6.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -1038.110173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.110173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.640509 (E_RNA)
where:
Base-Base interactions energy: -711.080
where: short stacking energy: -310.521
Base-Backbone interact. energy: -0.279
local terms energy: -332.281320
where:
bonds (distance) C4'-P energy: -72.206
bonds (distance) P-C4' energy: -52.541
flat angles C4'-P-C4' energy: -72.025
flat angles P-C4'-P energy: -46.525
tors. eta vs tors. theta energy: -88.985
Dist. restrs. and SS energy: 5.530 (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: 3
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -943.510185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.510185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.121416 (E_RNA)
where:
Base-Base interactions energy: -661.586
where: short stacking energy: -254.132
Base-Backbone interact. energy: -1.468
local terms energy: -286.067761
where:
bonds (distance) C4'-P energy: -60.266
bonds (distance) P-C4' energy: -60.957
flat angles C4'-P-C4' energy: -62.759
flat angles P-C4'-P energy: -39.985
tors. eta vs tors. theta energy: -62.100
Dist. restrs. and SS energy: 5.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -931.933199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.933199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.826507 (E_RNA)
where:
Base-Base interactions energy: -645.761
where: short stacking energy: -249.843
Base-Backbone interact. energy: -2.231
local terms energy: -290.834528
where:
bonds (distance) C4'-P energy: -63.094
bonds (distance) P-C4' energy: -55.715
flat angles C4'-P-C4' energy: -62.360
flat angles P-C4'-P energy: -42.097
tors. eta vs tors. theta energy: -67.569
Dist. restrs. and SS energy: 6.893 (S_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: 14
Temperature: 1.250000
Total energy: -925.113204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.113204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.108877 (E_RNA)
where:
Base-Base interactions energy: -648.534
where: short stacking energy: -263.263
Base-Backbone interact. energy: 0.074
local terms energy: -284.648664
where:
bonds (distance) C4'-P energy: -59.178
bonds (distance) P-C4' energy: -61.827
flat angles C4'-P-C4' energy: -59.731
flat angles P-C4'-P energy: -35.228
tors. eta vs tors. theta energy: -68.684
Dist. restrs. and SS energy: 7.996 (S_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: 14
Temperature: 1.300000
Total energy: -831.703037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.703037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.746683 (E_RNA)
where:
Base-Base interactions energy: -577.313
where: short stacking energy: -233.913
Base-Backbone interact. energy: 0.665
local terms energy: -265.099342
where:
bonds (distance) C4'-P energy: -53.788
bonds (distance) P-C4' energy: -56.570
flat angles C4'-P-C4' energy: -51.494
flat angles P-C4'-P energy: -44.345
tors. eta vs tors. theta energy: -58.903
Dist. restrs. and SS energy: 10.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -812.962784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.962784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.135122 (E_RNA)
where:
Base-Base interactions energy: -603.157
where: short stacking energy: -217.906
Base-Backbone interact. energy: 0.894
local terms energy: -222.872101
where:
bonds (distance) C4'-P energy: -39.412
bonds (distance) P-C4' energy: -63.936
flat angles C4'-P-C4' energy: -53.145
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -45.913
Dist. restrs. and SS energy: 12.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -1219.364864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.364864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.896276 (E_RNA)
where:
Base-Base interactions energy: -867.278
where: short stacking energy: -351.020
Base-Backbone interact. energy: -0.298
local terms energy: -355.487258
where:
bonds (distance) C4'-P energy: -70.921
bonds (distance) P-C4' energy: -70.980
flat angles C4'-P-C4' energy: -67.978
flat angles P-C4'-P energy: -43.169
tors. eta vs tors. theta energy: -102.439
Dist. restrs. and SS energy: 3.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -1183.481784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.481784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.514199 (E_RNA)
where:
Base-Base interactions energy: -824.361
where: short stacking energy: -352.066
Base-Backbone interact. energy: -1.129
local terms energy: -359.023857
where:
bonds (distance) C4'-P energy: -54.602
bonds (distance) P-C4' energy: -63.381
flat angles C4'-P-C4' energy: -74.447
flat angles P-C4'-P energy: -61.845
tors. eta vs tors. theta energy: -104.748
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: 15
Temperature: 1.000000
Total energy: -1174.354197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.354197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.160116 (E_RNA)
where:
Base-Base interactions energy: -827.081
where: short stacking energy: -354.265
Base-Backbone interact. energy: -1.098
local terms energy: -346.981232
where:
bonds (distance) C4'-P energy: -68.411
bonds (distance) P-C4' energy: -60.290
flat angles C4'-P-C4' energy: -71.073
flat angles P-C4'-P energy: -44.652
tors. eta vs tors. theta energy: -102.555
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -1117.070288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.070288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.562050 (E_RNA)
where:
Base-Base interactions energy: -792.767
where: short stacking energy: -334.632
Base-Backbone interact. energy: -0.072
local terms energy: -328.723685
where:
bonds (distance) C4'-P energy: -64.574
bonds (distance) P-C4' energy: -60.000
flat angles C4'-P-C4' energy: -76.437
flat angles P-C4'-P energy: -38.717
tors. eta vs tors. theta energy: -88.995
Dist. restrs. and SS energy: 4.492 (S_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: -1040.458287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.458287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.794068 (E_RNA)
where:
Base-Base interactions energy: -722.058
where: short stacking energy: -316.087
Base-Backbone interact. energy: 0.083
local terms energy: -326.819544
where:
bonds (distance) C4'-P energy: -62.085
bonds (distance) P-C4' energy: -60.285
flat angles C4'-P-C4' energy: -64.654
flat angles P-C4'-P energy: -45.872
tors. eta vs tors. theta energy: -93.923
Dist. restrs. and SS energy: 8.336 (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: 6
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -963.143608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.143608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.327457 (E_RNA)
where:
Base-Base interactions energy: -669.316
where: short stacking energy: -284.625
Base-Backbone interact. energy: -1.298
local terms energy: -299.713422
where:
bonds (distance) C4'-P energy: -59.863
bonds (distance) P-C4' energy: -53.879
flat angles C4'-P-C4' energy: -59.717
flat angles P-C4'-P energy: -43.961
tors. eta vs tors. theta energy: -82.292
Dist. restrs. and SS energy: 7.184 (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: 15
Temperature: 1.200000
Total energy: -913.010284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.010284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.289444 (E_RNA)
where:
Base-Base interactions energy: -623.115
where: short stacking energy: -262.857
Base-Backbone interact. energy: 0.927
local terms energy: -299.100971
where:
bonds (distance) C4'-P energy: -50.355
bonds (distance) P-C4' energy: -64.414
flat angles C4'-P-C4' energy: -65.248
flat angles P-C4'-P energy: -41.086
tors. eta vs tors. theta energy: -77.998
Dist. restrs. and SS energy: 8.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -971.484050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.484050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.468871 (E_RNA)
where:
Base-Base interactions energy: -686.699
where: short stacking energy: -285.846
Base-Backbone interact. energy: 1.057
local terms energy: -294.826633
where:
bonds (distance) C4'-P energy: -51.069
bonds (distance) P-C4' energy: -64.203
flat angles C4'-P-C4' energy: -68.745
flat angles P-C4'-P energy: -39.007
tors. eta vs tors. theta energy: -71.803
Dist. restrs. and SS energy: 8.985 (S_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: 15
Temperature: 1.300000
Total energy: -877.349862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.349862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.837488 (E_RNA)
where:
Base-Base interactions energy: -622.650
where: short stacking energy: -271.909
Base-Backbone interact. energy: -1.056
local terms energy: -264.132202
where:
bonds (distance) C4'-P energy: -48.609
bonds (distance) P-C4' energy: -47.603
flat angles C4'-P-C4' energy: -63.043
flat angles P-C4'-P energy: -34.741
tors. eta vs tors. theta energy: -70.136
Dist. restrs. and SS energy: 10.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -826.742832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.742832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.161796 (E_RNA)
where:
Base-Base interactions energy: -598.013
where: short stacking energy: -248.219
Base-Backbone interact. energy: 0.331
local terms energy: -244.479629
where:
bonds (distance) C4'-P energy: -44.699
bonds (distance) P-C4' energy: -52.840
flat angles C4'-P-C4' energy: -56.364
flat angles P-C4'-P energy: -24.854
tors. eta vs tors. theta energy: -65.722
Dist. restrs. and SS energy: 15.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -1243.124856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.124856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.247594 (E_RNA)
where:
Base-Base interactions energy: -868.072
where: short stacking energy: -362.561
Base-Backbone interact. energy: 0.342
local terms energy: -377.517415
where:
bonds (distance) C4'-P energy: -65.396
bonds (distance) P-C4' energy: -75.944
flat angles C4'-P-C4' energy: -75.979
flat angles P-C4'-P energy: -56.086
tors. eta vs tors. theta energy: -104.111
Dist. restrs. and SS energy: 2.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -1191.770603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.770603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.909849 (E_RNA)
where:
Base-Base interactions energy: -834.155
where: short stacking energy: -359.972
Base-Backbone interact. energy: -0.308
local terms energy: -358.447314
where:
bonds (distance) C4'-P energy: -60.993
bonds (distance) P-C4' energy: -76.784
flat angles C4'-P-C4' energy: -62.515
flat angles P-C4'-P energy: -53.336
tors. eta vs tors. theta energy: -104.820
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -1182.400554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.400554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.566384 (E_RNA)
where:
Base-Base interactions energy: -810.517
where: short stacking energy: -329.771
Base-Backbone interact. energy: -0.383
local terms energy: -372.665697
where:
bonds (distance) C4'-P energy: -76.311
bonds (distance) P-C4' energy: -72.420
flat angles C4'-P-C4' energy: -73.943
flat angles P-C4'-P energy: -56.531
tors. eta vs tors. theta energy: -93.461
Dist. restrs. and SS energy: 1.166 (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: 4
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -1077.423752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.423752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.950373 (E_RNA)
where:
Base-Base interactions energy: -766.814
where: short stacking energy: -307.950
Base-Backbone interact. energy: -0.468
local terms energy: -313.668008
where:
bonds (distance) C4'-P energy: -57.889
bonds (distance) P-C4' energy: -57.185
flat angles C4'-P-C4' energy: -73.294
flat angles P-C4'-P energy: -37.508
tors. eta vs tors. theta energy: -87.793
Dist. restrs. and SS energy: 3.527 (S_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: 16
Temperature: 1.100000
Total energy: -999.003861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.003861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.771308 (E_RNA)
where:
Base-Base interactions energy: -705.576
where: short stacking energy: -311.137
Base-Backbone interact. energy: -0.362
local terms energy: -299.833363
where:
bonds (distance) C4'-P energy: -49.603
bonds (distance) P-C4' energy: -55.412
flat angles C4'-P-C4' energy: -72.785
flat angles P-C4'-P energy: -36.127
tors. eta vs tors. theta energy: -85.906
Dist. restrs. and SS energy: 6.767 (S_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: 16
Temperature: 1.150000
Total energy: -1003.994827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.994827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.819766 (E_RNA)
where:
Base-Base interactions energy: -694.462
where: short stacking energy: -304.320
Base-Backbone interact. energy: 1.298
local terms energy: -317.655532
where:
bonds (distance) C4'-P energy: -63.926
bonds (distance) P-C4' energy: -66.047
flat angles C4'-P-C4' energy: -62.862
flat angles P-C4'-P energy: -44.106
tors. eta vs tors. theta energy: -80.714
Dist. restrs. and SS energy: 6.825 (S_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: 16
Temperature: 1.200000
Total energy: -1010.183777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.183777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.870496 (E_RNA)
where:
Base-Base interactions energy: -717.514
where: short stacking energy: -286.605
Base-Backbone interact. energy: 0.249
local terms energy: -297.605323
where:
bonds (distance) C4'-P energy: -54.985
bonds (distance) P-C4' energy: -55.485
flat angles C4'-P-C4' energy: -66.391
flat angles P-C4'-P energy: -38.873
tors. eta vs tors. theta energy: -81.871
Dist. restrs. and SS energy: 4.687 (S_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: -850.752105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.752105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.848137 (E_RNA)
where:
Base-Base interactions energy: -580.251
where: short stacking energy: -215.109
Base-Backbone interact. energy: -0.737
local terms energy: -275.859887
where:
bonds (distance) C4'-P energy: -45.689
bonds (distance) P-C4' energy: -66.914
flat angles C4'-P-C4' energy: -60.955
flat angles P-C4'-P energy: -45.289
tors. eta vs tors. theta energy: -57.014
Dist. restrs. and SS energy: 6.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -894.465877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.465877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.393950 (E_RNA)
where:
Base-Base interactions energy: -606.881
where: short stacking energy: -259.029
Base-Backbone interact. energy: -1.921
local terms energy: -298.591743
where:
bonds (distance) C4'-P energy: -58.996
bonds (distance) P-C4' energy: -56.585
flat angles C4'-P-C4' energy: -66.793
flat angles P-C4'-P energy: -44.153
tors. eta vs tors. theta energy: -72.064
Dist. restrs. and SS energy: 12.928 (S_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: 16
Temperature: 1.350000
Total energy: -852.842902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.842902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.590762 (E_RNA)
where:
Base-Base interactions energy: -608.101
where: short stacking energy: -261.743
Base-Backbone interact. energy: 3.775
local terms energy: -260.265168
where:
bonds (distance) C4'-P energy: -43.274
bonds (distance) P-C4' energy: -52.173
flat angles C4'-P-C4' energy: -56.365
flat angles P-C4'-P energy: -42.680
tors. eta vs tors. theta energy: -65.773
Dist. restrs. and SS energy: 11.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -1242.218789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.218789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.364527 (E_RNA)
where:
Base-Base interactions energy: -885.419
where: short stacking energy: -353.590
Base-Backbone interact. energy: 0.042
local terms energy: -358.988102
where:
bonds (distance) C4'-P energy: -63.384
bonds (distance) P-C4' energy: -75.818
flat angles C4'-P-C4' energy: -74.403
flat angles P-C4'-P energy: -47.408
tors. eta vs tors. theta energy: -97.975
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -1196.847073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.847073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.573349 (E_RNA)
where:
Base-Base interactions energy: -833.027
where: short stacking energy: -360.216
Base-Backbone interact. energy: -1.071
local terms energy: -363.475238
where:
bonds (distance) C4'-P energy: -69.347
bonds (distance) P-C4' energy: -59.978
flat angles C4'-P-C4' energy: -74.672
flat angles P-C4'-P energy: -57.633
tors. eta vs tors. theta energy: -101.845
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: 3, replica: 8
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -1173.707141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.707141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.066589 (E_RNA)
where:
Base-Base interactions energy: -817.489
where: short stacking energy: -349.934
Base-Backbone interact. energy: 0.408
local terms energy: -356.985396
where:
bonds (distance) C4'-P energy: -61.046
bonds (distance) P-C4' energy: -68.303
flat angles C4'-P-C4' energy: -65.537
flat angles P-C4'-P energy: -53.017
tors. eta vs tors. theta energy: -109.082
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: 17
Temperature: 1.050000
Total energy: -1079.370871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.370871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.439659 (E_RNA)
where:
Base-Base interactions energy: -761.632
where: short stacking energy: -308.678
Base-Backbone interact. energy: -0.859
local terms energy: -320.948473
where:
bonds (distance) C4'-P energy: -67.218
bonds (distance) P-C4' energy: -57.334
flat angles C4'-P-C4' energy: -66.468
flat angles P-C4'-P energy: -46.722
tors. eta vs tors. theta energy: -83.207
Dist. restrs. and SS energy: 4.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -1034.692392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.692392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.819538 (E_RNA)
where:
Base-Base interactions energy: -722.114
where: short stacking energy: -318.813
Base-Backbone interact. energy: 0.560
local terms energy: -318.265140
where:
bonds (distance) C4'-P energy: -61.031
bonds (distance) P-C4' energy: -64.115
flat angles C4'-P-C4' energy: -62.914
flat angles P-C4'-P energy: -44.949
tors. eta vs tors. theta energy: -85.256
Dist. restrs. and SS energy: 5.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -1009.780282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.780282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.092751 (E_RNA)
where:
Base-Base interactions energy: -699.470
where: short stacking energy: -300.466
Base-Backbone interact. energy: -1.520
local terms energy: -313.102693
where:
bonds (distance) C4'-P energy: -64.827
bonds (distance) P-C4' energy: -64.989
flat angles C4'-P-C4' energy: -58.403
flat angles P-C4'-P energy: -47.775
tors. eta vs tors. theta energy: -77.109
Dist. restrs. and SS energy: 4.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -985.178068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.178068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.790668 (E_RNA)
where:
Base-Base interactions energy: -692.182
where: short stacking energy: -301.200
Base-Backbone interact. energy: 0.653
local terms energy: -301.261053
where:
bonds (distance) C4'-P energy: -54.576
bonds (distance) P-C4' energy: -55.655
flat angles C4'-P-C4' energy: -75.290
flat angles P-C4'-P energy: -38.000
tors. eta vs tors. theta energy: -77.739
Dist. restrs. and SS energy: 7.613 (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: 17
Temperature: 1.250000
Total energy: -912.477748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.477748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.840644 (E_RNA)
where:
Base-Base interactions energy: -617.014
where: short stacking energy: -248.586
Base-Backbone interact. energy: -0.167
local terms energy: -302.659575
where:
bonds (distance) C4'-P energy: -58.731
bonds (distance) P-C4' energy: -72.099
flat angles C4'-P-C4' energy: -66.559
flat angles P-C4'-P energy: -39.490
tors. eta vs tors. theta energy: -65.780
Dist. restrs. and SS energy: 7.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -913.521149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.521149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.302952 (E_RNA)
where:
Base-Base interactions energy: -641.757
where: short stacking energy: -273.510
Base-Backbone interact. energy: -0.415
local terms energy: -281.131042
where:
bonds (distance) C4'-P energy: -56.751
bonds (distance) P-C4' energy: -57.559
flat angles C4'-P-C4' energy: -61.044
flat angles P-C4'-P energy: -37.375
tors. eta vs tors. theta energy: -68.403
Dist. restrs. and SS energy: 9.782 (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: 1
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -839.213583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.213583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.711144 (E_RNA)
where:
Base-Base interactions energy: -605.343
where: short stacking energy: -240.203
Base-Backbone interact. energy: -1.370
local terms energy: -239.998164
where:
bonds (distance) C4'-P energy: -47.540
bonds (distance) P-C4' energy: -56.607
flat angles C4'-P-C4' energy: -48.118
flat angles P-C4'-P energy: -31.686
tors. eta vs tors. theta energy: -56.047
Dist. restrs. and SS energy: 7.498 (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: 10
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -1236.925310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.925310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.044959 (E_RNA)
where:
Base-Base interactions energy: -839.926
where: short stacking energy: -357.230
Base-Backbone interact. energy: -2.769
local terms energy: -395.350436
where:
bonds (distance) C4'-P energy: -76.907
bonds (distance) P-C4' energy: -71.236
flat angles C4'-P-C4' energy: -81.214
flat angles P-C4'-P energy: -63.642
tors. eta vs tors. theta energy: -102.352
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: 9
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -1224.718529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.718529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.157706 (E_RNA)
where:
Base-Base interactions energy: -849.513
where: short stacking energy: -346.333
Base-Backbone interact. energy: -1.795
local terms energy: -375.849877
where:
bonds (distance) C4'-P energy: -72.911
bonds (distance) P-C4' energy: -78.609
flat angles C4'-P-C4' energy: -76.112
flat angles P-C4'-P energy: -46.652
tors. eta vs tors. theta energy: -101.566
Dist. restrs. and SS energy: 2.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -1170.475657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.475657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.370824 (E_RNA)
where:
Base-Base interactions energy: -809.171
where: short stacking energy: -337.266
Base-Backbone interact. energy: -0.274
local terms energy: -361.925996
where:
bonds (distance) C4'-P energy: -70.122
bonds (distance) P-C4' energy: -67.332
flat angles C4'-P-C4' energy: -69.671
flat angles P-C4'-P energy: -55.809
tors. eta vs tors. theta energy: -98.991
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: 4
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -1090.045853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.045853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.943880 (E_RNA)
where:
Base-Base interactions energy: -756.007
where: short stacking energy: -303.450
Base-Backbone interact. energy: 3.230
local terms energy: -345.166854
where:
bonds (distance) C4'-P energy: -68.679
bonds (distance) P-C4' energy: -73.610
flat angles C4'-P-C4' energy: -78.035
flat angles P-C4'-P energy: -51.248
tors. eta vs tors. theta energy: -73.596
Dist. restrs. and SS energy: 7.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -1052.456739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.456739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.092153 (E_RNA)
where:
Base-Base interactions energy: -740.109
where: short stacking energy: -317.267
Base-Backbone interact. energy: -0.169
local terms energy: -315.813618
where:
bonds (distance) C4'-P energy: -65.688
bonds (distance) P-C4' energy: -55.051
flat angles C4'-P-C4' energy: -68.417
flat angles P-C4'-P energy: -49.268
tors. eta vs tors. theta energy: -77.391
Dist. restrs. and SS energy: 3.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -1002.102517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.102517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.494434 (E_RNA)
where:
Base-Base interactions energy: -705.151
where: short stacking energy: -284.375
Base-Backbone interact. energy: -0.533
local terms energy: -299.811070
where:
bonds (distance) C4'-P energy: -64.821
bonds (distance) P-C4' energy: -58.507
flat angles C4'-P-C4' energy: -63.510
flat angles P-C4'-P energy: -37.046
tors. eta vs tors. theta energy: -75.929
Dist. restrs. and SS energy: 3.392 (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: 18
Temperature: 1.200000
Total energy: -987.769439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.769439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.556489 (E_RNA)
where:
Base-Base interactions energy: -696.350
where: short stacking energy: -285.852
Base-Backbone interact. energy: -0.283
local terms energy: -295.923497
where:
bonds (distance) C4'-P energy: -49.355
bonds (distance) P-C4' energy: -61.085
flat angles C4'-P-C4' energy: -70.593
flat angles P-C4'-P energy: -43.000
tors. eta vs tors. theta energy: -71.890
Dist. restrs. and SS energy: 4.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -890.972539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.972539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.209166 (E_RNA)
where:
Base-Base interactions energy: -632.399
where: short stacking energy: -263.559
Base-Backbone interact. energy: 0.360
local terms energy: -267.170950
where:
bonds (distance) C4'-P energy: -47.572
bonds (distance) P-C4' energy: -61.631
flat angles C4'-P-C4' energy: -58.219
flat angles P-C4'-P energy: -32.094
tors. eta vs tors. theta energy: -67.654
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: 9, replica: 1
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -887.047300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.047300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.396407 (E_RNA)
where:
Base-Base interactions energy: -627.762
where: short stacking energy: -256.673
Base-Backbone interact. energy: 1.279
local terms energy: -265.914207
where:
bonds (distance) C4'-P energy: -54.817
bonds (distance) P-C4' energy: -46.071
flat angles C4'-P-C4' energy: -60.180
flat angles P-C4'-P energy: -37.916
tors. eta vs tors. theta energy: -66.930
Dist. restrs. and SS energy: 5.349 (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: 2
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -905.974647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.974647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.012589 (E_RNA)
where:
Base-Base interactions energy: -647.783
where: short stacking energy: -260.736
Base-Backbone interact. energy: -3.625
local terms energy: -268.831663
where:
bonds (distance) C4'-P energy: -59.182
bonds (distance) P-C4' energy: -58.671
flat angles C4'-P-C4' energy: -54.045
flat angles P-C4'-P energy: -35.501
tors. eta vs tors. theta energy: -61.431
Dist. restrs. and SS energy: 14.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -1279.704964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.704964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.026128 (E_RNA)
where:
Base-Base interactions energy: -888.913
where: short stacking energy: -374.004
Base-Backbone interact. energy: -0.202
local terms energy: -390.910689
where:
bonds (distance) C4'-P energy: -72.185
bonds (distance) P-C4' energy: -72.120
flat angles C4'-P-C4' energy: -84.004
flat angles P-C4'-P energy: -56.766
tors. eta vs tors. theta energy: -105.835
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: 8
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -1211.607894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.607894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.965208 (E_RNA)
where:
Base-Base interactions energy: -852.293
where: short stacking energy: -352.572
Base-Backbone interact. energy: -0.285
local terms energy: -359.386679
where:
bonds (distance) C4'-P energy: -60.112
bonds (distance) P-C4' energy: -71.845
flat angles C4'-P-C4' energy: -67.548
flat angles P-C4'-P energy: -59.459
tors. eta vs tors. theta energy: -100.423
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: 3, replica: 9
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -1191.112158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.112158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.344171 (E_RNA)
where:
Base-Base interactions energy: -834.670
where: short stacking energy: -335.928
Base-Backbone interact. energy: -1.607
local terms energy: -357.067396
where:
bonds (distance) C4'-P energy: -63.108
bonds (distance) P-C4' energy: -65.773
flat angles C4'-P-C4' energy: -72.469
flat angles P-C4'-P energy: -58.071
tors. eta vs tors. theta energy: -97.646
Dist. restrs. and SS energy: 2.232 (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: 4
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -1093.777328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.777328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.854899 (E_RNA)
where:
Base-Base interactions energy: -786.512
where: short stacking energy: -298.775
Base-Backbone interact. energy: -0.456
local terms energy: -310.886603
where:
bonds (distance) C4'-P energy: -57.177
bonds (distance) P-C4' energy: -59.369
flat angles C4'-P-C4' energy: -66.538
flat angles P-C4'-P energy: -48.223
tors. eta vs tors. theta energy: -79.579
Dist. restrs. and SS energy: 4.078 (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: 6
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -1047.516805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.516805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.209844 (E_RNA)
where:
Base-Base interactions energy: -723.153
where: short stacking energy: -302.921
Base-Backbone interact. energy: 1.335
local terms energy: -330.392179
where:
bonds (distance) C4'-P energy: -62.594
bonds (distance) P-C4' energy: -58.974
flat angles C4'-P-C4' energy: -70.994
flat angles P-C4'-P energy: -49.516
tors. eta vs tors. theta energy: -88.315
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: 6, replica: 5
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -1031.261466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.261466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.158759 (E_RNA)
where:
Base-Base interactions energy: -720.729
where: short stacking energy: -299.097
Base-Backbone interact. energy: -0.956
local terms energy: -312.473764
where:
bonds (distance) C4'-P energy: -59.114
bonds (distance) P-C4' energy: -59.357
flat angles C4'-P-C4' energy: -64.933
flat angles P-C4'-P energy: -48.403
tors. eta vs tors. theta energy: -80.667
Dist. restrs. and SS energy: 2.897 (S_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: 19
Temperature: 1.200000
Total energy: -980.273028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.273028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.204546 (E_RNA)
where:
Base-Base interactions energy: -696.505
where: short stacking energy: -287.615
Base-Backbone interact. energy: 1.392
local terms energy: -294.092233
where:
bonds (distance) C4'-P energy: -59.392
bonds (distance) P-C4' energy: -54.684
flat angles C4'-P-C4' energy: -56.456
flat angles P-C4'-P energy: -47.219
tors. eta vs tors. theta energy: -76.341
Dist. restrs. and SS energy: 8.932 (S_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: 19
Temperature: 1.250000
Total energy: -907.604824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.604824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.081313 (E_RNA)
where:
Base-Base interactions energy: -645.891
where: short stacking energy: -250.578
Base-Backbone interact. energy: -1.478
local terms energy: -265.711960
where:
bonds (distance) C4'-P energy: -42.261
bonds (distance) P-C4' energy: -53.053
flat angles C4'-P-C4' energy: -70.833
flat angles P-C4'-P energy: -29.800
tors. eta vs tors. theta energy: -69.765
Dist. restrs. and SS energy: 5.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -921.047086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.047086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.325341 (E_RNA)
where:
Base-Base interactions energy: -650.271
where: short stacking energy: -277.571
Base-Backbone interact. energy: -0.071
local terms energy: -278.983170
where:
bonds (distance) C4'-P energy: -49.163
bonds (distance) P-C4' energy: -45.544
flat angles C4'-P-C4' energy: -71.205
flat angles P-C4'-P energy: -41.263
tors. eta vs tors. theta energy: -71.808
Dist. restrs. and SS energy: 8.278 (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: 2
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -883.737543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.737543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.724198 (E_RNA)
where:
Base-Base interactions energy: -644.498
where: short stacking energy: -249.079
Base-Backbone interact. energy: -1.030
local terms energy: -244.195443
where:
bonds (distance) C4'-P energy: -56.349
bonds (distance) P-C4' energy: -52.243
flat angles C4'-P-C4' energy: -47.797
flat angles P-C4'-P energy: -37.887
tors. eta vs tors. theta energy: -49.919
Dist. restrs. and SS energy: 5.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1234.108672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.108672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.099846 (E_RNA)
where:
Base-Base interactions energy: -868.037
where: short stacking energy: -366.840
Base-Backbone interact. energy: -0.305
local terms energy: -366.758241
where:
bonds (distance) C4'-P energy: -63.466
bonds (distance) P-C4' energy: -70.586
flat angles C4'-P-C4' energy: -74.254
flat angles P-C4'-P energy: -51.815
tors. eta vs tors. theta energy: -106.637
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -1231.244853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.244853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.389766 (E_RNA)
where:
Base-Base interactions energy: -863.913
where: short stacking energy: -373.371
Base-Backbone interact. energy: -0.205
local terms energy: -368.271488
where:
bonds (distance) C4'-P energy: -60.246
bonds (distance) P-C4' energy: -73.201
flat angles C4'-P-C4' energy: -76.373
flat angles P-C4'-P energy: -49.378
tors. eta vs tors. theta energy: -109.073
Dist. restrs. and SS energy: 1.145 (S_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: -1193.585742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.585742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.306620 (E_RNA)
where:
Base-Base interactions energy: -856.133
where: short stacking energy: -360.945
Base-Backbone interact. energy: -0.334
local terms energy: -343.757143
where:
bonds (distance) C4'-P energy: -52.946
bonds (distance) P-C4' energy: -67.899
flat angles C4'-P-C4' energy: -67.474
flat angles P-C4'-P energy: -50.069
tors. eta vs tors. theta energy: -105.370
Dist. restrs. and SS energy: 3.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.917 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -1066.718289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.718289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.695681 (E_RNA)
where:
Base-Base interactions energy: -760.314
where: short stacking energy: -312.709
Base-Backbone interact. energy: 0.561
local terms energy: -310.942820
where:
bonds (distance) C4'-P energy: -57.895
bonds (distance) P-C4' energy: -74.389
flat angles C4'-P-C4' energy: -61.625
flat angles P-C4'-P energy: -39.927
tors. eta vs tors. theta energy: -77.106
Dist. restrs. and SS energy: 3.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -1044.590780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.590780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.983037 (E_RNA)
where:
Base-Base interactions energy: -733.866
where: short stacking energy: -315.054
Base-Backbone interact. energy: -0.869
local terms energy: -312.248529
where:
bonds (distance) C4'-P energy: -54.039
bonds (distance) P-C4' energy: -64.382
flat angles C4'-P-C4' energy: -67.496
flat angles P-C4'-P energy: -43.263
tors. eta vs tors. theta energy: -83.068
Dist. restrs. and SS energy: 2.392 (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: 20
Temperature: 1.150000
Total energy: -1016.895509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.895509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.083170 (E_RNA)
where:
Base-Base interactions energy: -712.651
where: short stacking energy: -302.289
Base-Backbone interact. energy: -1.284
local terms energy: -306.148468
where:
bonds (distance) C4'-P energy: -63.531
bonds (distance) P-C4' energy: -50.849
flat angles C4'-P-C4' energy: -59.490
flat angles P-C4'-P energy: -51.034
tors. eta vs tors. theta energy: -81.244
Dist. restrs. and SS energy: 3.188 (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: 7
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -1020.619979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.619979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.379604 (E_RNA)
where:
Base-Base interactions energy: -734.183
where: short stacking energy: -297.243
Base-Backbone interact. energy: 0.679
local terms energy: -291.875650
where:
bonds (distance) C4'-P energy: -55.581
bonds (distance) P-C4' energy: -48.273
flat angles C4'-P-C4' energy: -71.404
flat angles P-C4'-P energy: -37.963
tors. eta vs tors. theta energy: -78.655
Dist. restrs. and SS energy: 4.760 (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: 1
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -910.382843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.382843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.202241 (E_RNA)
where:
Base-Base interactions energy: -631.937
where: short stacking energy: -254.494
Base-Backbone interact. energy: 1.017
local terms energy: -282.282503
where:
bonds (distance) C4'-P energy: -55.521
bonds (distance) P-C4' energy: -55.919
flat angles C4'-P-C4' energy: -61.419
flat angles P-C4'-P energy: -41.861
tors. eta vs tors. theta energy: -67.562
Dist. restrs. and SS energy: 2.819 (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: 3
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -903.644719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.644719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.777733 (E_RNA)
where:
Base-Base interactions energy: -631.145
where: short stacking energy: -240.156
Base-Backbone interact. energy: 0.071
local terms energy: -275.703513
where:
bonds (distance) C4'-P energy: -56.852
bonds (distance) P-C4' energy: -54.796
flat angles C4'-P-C4' energy: -59.319
flat angles P-C4'-P energy: -40.731
tors. eta vs tors. theta energy: -64.005
Dist. restrs. and SS energy: 3.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -866.076685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.076685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.634402 (E_RNA)
where:
Base-Base interactions energy: -617.462
where: short stacking energy: -241.132
Base-Backbone interact. energy: 2.815
local terms energy: -261.819436
where:
bonds (distance) C4'-P energy: -51.782
bonds (distance) P-C4' energy: -48.947
flat angles C4'-P-C4' energy: -54.390
flat angles P-C4'-P energy: -46.847
tors. eta vs tors. theta energy: -59.854
Dist. restrs. and SS energy: 8.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -1229.897787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.897787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.748075 (E_RNA)
where:
Base-Base interactions energy: -880.341
where: short stacking energy: -361.307
Base-Backbone interact. energy: -0.684
local terms energy: -349.723477
where:
bonds (distance) C4'-P energy: -56.265
bonds (distance) P-C4' energy: -67.442
flat angles C4'-P-C4' energy: -72.757
flat angles P-C4'-P energy: -48.608
tors. eta vs tors. theta energy: -104.651
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: 8
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -1238.563178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.563178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.735351 (E_RNA)
where:
Base-Base interactions energy: -870.965
where: short stacking energy: -390.156
Base-Backbone interact. energy: -0.123
local terms energy: -368.646914
where:
bonds (distance) C4'-P energy: -58.441
bonds (distance) P-C4' energy: -76.187
flat angles C4'-P-C4' energy: -75.407
flat angles P-C4'-P energy: -46.628
tors. eta vs tors. theta energy: -111.983
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: 3, replica: 9
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -1197.629075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.629075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.998254 (E_RNA)
where:
Base-Base interactions energy: -856.268
where: short stacking energy: -353.754
Base-Backbone interact. energy: -0.539
local terms energy: -343.191283
where:
bonds (distance) C4'-P energy: -59.389
bonds (distance) P-C4' energy: -60.244
flat angles C4'-P-C4' energy: -75.241
flat angles P-C4'-P energy: -44.785
tors. eta vs tors. theta energy: -103.532
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: 4, replica: 4
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -1075.260576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.260576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.705035 (E_RNA)
where:
Base-Base interactions energy: -764.171
where: short stacking energy: -307.638
Base-Backbone interact. energy: -1.837
local terms energy: -312.696734
where:
bonds (distance) C4'-P energy: -63.565
bonds (distance) P-C4' energy: -59.680
flat angles C4'-P-C4' energy: -66.707
flat angles P-C4'-P energy: -34.488
tors. eta vs tors. theta energy: -88.256
Dist. restrs. and SS energy: 3.444 (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: 21
Temperature: 1.100000
Total energy: -1057.662344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.662344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.652555 (E_RNA)
where:
Base-Base interactions energy: -731.948
where: short stacking energy: -314.961
Base-Backbone interact. energy: -0.286
local terms energy: -331.418520
where:
bonds (distance) C4'-P energy: -62.650
bonds (distance) P-C4' energy: -67.678
flat angles C4'-P-C4' energy: -70.486
flat angles P-C4'-P energy: -49.386
tors. eta vs tors. theta energy: -81.219
Dist. restrs. and SS energy: 5.990 (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: 7
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -1004.022922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.022922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.551193 (E_RNA)
where:
Base-Base interactions energy: -705.464
where: short stacking energy: -290.969
Base-Backbone interact. energy: -0.683
local terms energy: -301.404060
where:
bonds (distance) C4'-P energy: -57.123
bonds (distance) P-C4' energy: -61.955
flat angles C4'-P-C4' energy: -65.828
flat angles P-C4'-P energy: -43.492
tors. eta vs tors. theta energy: -73.006
Dist. restrs. and SS energy: 3.528 (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: 6
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -992.384453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.384453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.418551 (E_RNA)
where:
Base-Base interactions energy: -715.346
where: short stacking energy: -279.668
Base-Backbone interact. energy: 0.296
local terms energy: -280.367654
where:
bonds (distance) C4'-P energy: -39.076
bonds (distance) P-C4' energy: -65.630
flat angles C4'-P-C4' energy: -66.552
flat angles P-C4'-P energy: -40.076
tors. eta vs tors. theta energy: -69.033
Dist. restrs. and SS energy: 3.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -929.189972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.189972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.221298 (E_RNA)
where:
Base-Base interactions energy: -651.359
where: short stacking energy: -266.896
Base-Backbone interact. energy: -0.407
local terms energy: -284.455057
where:
bonds (distance) C4'-P energy: -51.392
bonds (distance) P-C4' energy: -52.387
flat angles C4'-P-C4' energy: -66.196
flat angles P-C4'-P energy: -45.125
tors. eta vs tors. theta energy: -69.355
Dist. restrs. and SS energy: 7.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -881.576135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.576135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.156995 (E_RNA)
where:
Base-Base interactions energy: -617.644
where: short stacking energy: -257.998
Base-Backbone interact. energy: 2.097
local terms energy: -269.609784
where:
bonds (distance) C4'-P energy: -49.461
bonds (distance) P-C4' energy: -57.364
flat angles C4'-P-C4' energy: -54.674
flat angles P-C4'-P energy: -46.663
tors. eta vs tors. theta energy: -61.447
Dist. restrs. and SS energy: 3.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -887.127846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.127846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.349156 (E_RNA)
where:
Base-Base interactions energy: -603.433
where: short stacking energy: -240.699
Base-Backbone interact. energy: -1.925
local terms energy: -288.990965
where:
bonds (distance) C4'-P energy: -65.694
bonds (distance) P-C4' energy: -52.517
flat angles C4'-P-C4' energy: -63.283
flat angles P-C4'-P energy: -34.756
tors. eta vs tors. theta energy: -72.741
Dist. restrs. and SS energy: 7.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -1253.061370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.061370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.333551 (E_RNA)
where:
Base-Base interactions energy: -876.190
where: short stacking energy: -380.849
Base-Backbone interact. energy: -0.111
local terms energy: -377.032385
where:
bonds (distance) C4'-P energy: -56.275
bonds (distance) P-C4' energy: -72.520
flat angles C4'-P-C4' energy: -80.596
flat angles P-C4'-P energy: -55.899
tors. eta vs tors. theta energy: -111.743
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: 10
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -1208.903448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.903448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.467980 (E_RNA)
where:
Base-Base interactions energy: -841.416
where: short stacking energy: -355.995
Base-Backbone interact. energy: 0.568
local terms energy: -369.619043
where:
bonds (distance) C4'-P energy: -64.475
bonds (distance) P-C4' energy: -76.675
flat angles C4'-P-C4' energy: -81.138
flat angles P-C4'-P energy: -54.984
tors. eta vs tors. theta energy: -92.347
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: 3, replica: 9
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -1184.743820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.743820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.813111 (E_RNA)
where:
Base-Base interactions energy: -856.596
where: short stacking energy: -333.438
Base-Backbone interact. energy: -1.452
local terms energy: -328.765749
where:
bonds (distance) C4'-P energy: -47.971
bonds (distance) P-C4' energy: -69.754
flat angles C4'-P-C4' energy: -65.705
flat angles P-C4'-P energy: -43.553
tors. eta vs tors. theta energy: -101.784
Dist. restrs. and SS energy: 2.069 (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: 22
Temperature: 1.050000
Total energy: -1071.362791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.362791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.239567 (E_RNA)
where:
Base-Base interactions energy: -733.432
where: short stacking energy: -311.809
Base-Backbone interact. energy: -0.283
local terms energy: -346.524769
where:
bonds (distance) C4'-P energy: -58.438
bonds (distance) P-C4' energy: -73.572
flat angles C4'-P-C4' energy: -69.513
flat angles P-C4'-P energy: -52.484
tors. eta vs tors. theta energy: -92.518
Dist. restrs. and SS energy: 8.877 (S_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: 22
Temperature: 1.100000
Total energy: -1040.560052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.560052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.896504 (E_RNA)
where:
Base-Base interactions energy: -734.581
where: short stacking energy: -299.143
Base-Backbone interact. energy: 3.992
local terms energy: -313.593393
where:
bonds (distance) C4'-P energy: -55.484
bonds (distance) P-C4' energy: -64.140
flat angles C4'-P-C4' energy: -69.441
flat angles P-C4'-P energy: -47.005
tors. eta vs tors. theta energy: -77.524
Dist. restrs. and SS energy: 2.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -995.706903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.706903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.644099 (E_RNA)
where:
Base-Base interactions energy: -686.721
where: short stacking energy: -295.513
Base-Backbone interact. energy: 1.667
local terms energy: -320.590183
where:
bonds (distance) C4'-P energy: -59.937
bonds (distance) P-C4' energy: -69.792
flat angles C4'-P-C4' energy: -73.869
flat angles P-C4'-P energy: -46.236
tors. eta vs tors. theta energy: -70.756
Dist. restrs. and SS energy: 9.937 (S_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: -998.258983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.258983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.260127 (E_RNA)
where:
Base-Base interactions energy: -708.997
where: short stacking energy: -290.434
Base-Backbone interact. energy: -0.854
local terms energy: -296.408975
where:
bonds (distance) C4'-P energy: -55.931
bonds (distance) P-C4' energy: -74.505
flat angles C4'-P-C4' energy: -54.561
flat angles P-C4'-P energy: -41.530
tors. eta vs tors. theta energy: -69.881
Dist. restrs. and SS energy: 8.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -920.472081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.472081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.952265 (E_RNA)
where:
Base-Base interactions energy: -649.580
where: short stacking energy: -256.190
Base-Backbone interact. energy: 2.236
local terms energy: -283.608899
where:
bonds (distance) C4'-P energy: -54.169
bonds (distance) P-C4' energy: -71.156
flat angles C4'-P-C4' energy: -55.863
flat angles P-C4'-P energy: -40.223
tors. eta vs tors. theta energy: -62.197
Dist. restrs. and SS energy: 10.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -919.027630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.027630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.708712 (E_RNA)
where:
Base-Base interactions energy: -633.192
where: short stacking energy: -272.093
Base-Backbone interact. energy: 3.536
local terms energy: -298.052862
where:
bonds (distance) C4'-P energy: -63.279
bonds (distance) P-C4' energy: -59.779
flat angles C4'-P-C4' energy: -66.469
flat angles P-C4'-P energy: -46.547
tors. eta vs tors. theta energy: -61.979
Dist. restrs. and SS energy: 8.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -888.333946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.333946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -892.035945 (E_RNA)
where:
Base-Base interactions energy: -645.164
where: short stacking energy: -260.791
Base-Backbone interact. energy: -0.063
local terms energy: -246.809400
where:
bonds (distance) C4'-P energy: -42.982
bonds (distance) P-C4' energy: -55.796
flat angles C4'-P-C4' energy: -52.130
flat angles P-C4'-P energy: -35.325
tors. eta vs tors. theta energy: -60.576
Dist. restrs. and SS energy: 3.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -1257.844271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.844271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.420244 (E_RNA)
where:
Base-Base interactions energy: -885.020
where: short stacking energy: -375.824
Base-Backbone interact. energy: -0.587
local terms energy: -372.812750
where:
bonds (distance) C4'-P energy: -68.335
bonds (distance) P-C4' energy: -76.891
flat angles C4'-P-C4' energy: -73.708
flat angles P-C4'-P energy: -53.317
tors. eta vs tors. theta energy: -100.562
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -1205.493960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.493960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.225286 (E_RNA)
where:
Base-Base interactions energy: -839.782
where: short stacking energy: -337.629
Base-Backbone interact. energy: 2.498
local terms energy: -371.941144
where:
bonds (distance) C4'-P energy: -76.322
bonds (distance) P-C4' energy: -66.231
flat angles C4'-P-C4' energy: -75.358
flat angles P-C4'-P energy: -51.380
tors. eta vs tors. theta energy: -102.650
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: 3, replica: 10
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -1188.530246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.530246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.533776 (E_RNA)
where:
Base-Base interactions energy: -843.653
where: short stacking energy: -349.112
Base-Backbone interact. energy: -1.459
local terms energy: -344.421394
where:
bonds (distance) C4'-P energy: -63.505
bonds (distance) P-C4' energy: -60.931
flat angles C4'-P-C4' energy: -70.790
flat angles P-C4'-P energy: -41.659
tors. eta vs tors. theta energy: -107.537
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -1093.429135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.429135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.224818 (E_RNA)
where:
Base-Base interactions energy: -753.675
where: short stacking energy: -305.623
Base-Backbone interact. energy: 0.868
local terms energy: -346.418117
where:
bonds (distance) C4'-P energy: -67.528
bonds (distance) P-C4' energy: -68.954
flat angles C4'-P-C4' energy: -69.934
flat angles P-C4'-P energy: -53.135
tors. eta vs tors. theta energy: -86.867
Dist. restrs. and SS energy: 5.796 (S_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: 23
Temperature: 1.100000
Total energy: -1070.422492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.422492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.011511 (E_RNA)
where:
Base-Base interactions energy: -735.523
where: short stacking energy: -325.087
Base-Backbone interact. energy: 0.356
local terms energy: -338.844656
where:
bonds (distance) C4'-P energy: -60.177
bonds (distance) P-C4' energy: -62.291
flat angles C4'-P-C4' energy: -72.375
flat angles P-C4'-P energy: -54.346
tors. eta vs tors. theta energy: -89.655
Dist. restrs. and SS energy: 3.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -996.587736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.587736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.008475 (E_RNA)
where:
Base-Base interactions energy: -709.766
where: short stacking energy: -287.157
Base-Backbone interact. energy: -3.290
local terms energy: -287.952887
where:
bonds (distance) C4'-P energy: -56.484
bonds (distance) P-C4' energy: -66.706
flat angles C4'-P-C4' energy: -56.947
flat angles P-C4'-P energy: -34.307
tors. eta vs tors. theta energy: -73.508
Dist. restrs. and SS energy: 4.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -992.942558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.942558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.446855 (E_RNA)
where:
Base-Base interactions energy: -696.437
where: short stacking energy: -298.572
Base-Backbone interact. energy: -2.593
local terms energy: -299.417205
where:
bonds (distance) C4'-P energy: -43.924
bonds (distance) P-C4' energy: -60.235
flat angles C4'-P-C4' energy: -74.620
flat angles P-C4'-P energy: -42.671
tors. eta vs tors. theta energy: -77.967
Dist. restrs. and SS energy: 5.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -921.347848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.347848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.634619 (E_RNA)
where:
Base-Base interactions energy: -677.799
where: short stacking energy: -249.772
Base-Backbone interact. energy: -1.541
local terms energy: -248.295464
where:
bonds (distance) C4'-P energy: -54.931
bonds (distance) P-C4' energy: -42.740
flat angles C4'-P-C4' energy: -52.577
flat angles P-C4'-P energy: -41.815
tors. eta vs tors. theta energy: -56.232
Dist. restrs. and SS energy: 6.287 (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: 1
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -887.178759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.178759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.235738 (E_RNA)
where:
Base-Base interactions energy: -625.761
where: short stacking energy: -267.159
Base-Backbone interact. energy: -1.513
local terms energy: -268.366412
where:
bonds (distance) C4'-P energy: -56.106
bonds (distance) P-C4' energy: -51.546
flat angles C4'-P-C4' energy: -54.121
flat angles P-C4'-P energy: -43.018
tors. eta vs tors. theta energy: -63.576
Dist. restrs. and SS energy: 8.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -911.401728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.401728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.020319 (E_RNA)
where:
Base-Base interactions energy: -652.544
where: short stacking energy: -253.394
Base-Backbone interact. energy: -0.462
local terms energy: -260.014559
where:
bonds (distance) C4'-P energy: -53.242
bonds (distance) P-C4' energy: -58.276
flat angles C4'-P-C4' energy: -56.225
flat angles P-C4'-P energy: -35.130
tors. eta vs tors. theta energy: -57.141
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: 1, replica: 9
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1206.652616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.652616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.083797 (E_RNA)
where:
Base-Base interactions energy: -851.722
where: short stacking energy: -346.258
Base-Backbone interact. energy: 0.369
local terms energy: -357.729855
where:
bonds (distance) C4'-P energy: -61.177
bonds (distance) P-C4' energy: -74.658
flat angles C4'-P-C4' energy: -69.809
flat angles P-C4'-P energy: -55.695
tors. eta vs tors. theta energy: -96.390
Dist. restrs. and SS energy: 2.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -1236.166765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.166765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.697684 (E_RNA)
where:
Base-Base interactions energy: -876.048
where: short stacking energy: -376.101
Base-Backbone interact. energy: 0.315
local terms energy: -361.079830
where:
bonds (distance) C4'-P energy: -67.523
bonds (distance) P-C4' energy: -65.814
flat angles C4'-P-C4' energy: -76.684
flat angles P-C4'-P energy: -51.038
tors. eta vs tors. theta energy: -100.021
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -1180.737727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.737727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.866400 (E_RNA)
where:
Base-Base interactions energy: -825.843
where: short stacking energy: -334.103
Base-Backbone interact. energy: 1.077
local terms energy: -357.100358
where:
bonds (distance) C4'-P energy: -58.638
bonds (distance) P-C4' energy: -60.930
flat angles C4'-P-C4' energy: -79.451
flat angles P-C4'-P energy: -57.351
tors. eta vs tors. theta energy: -100.731
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -1051.606674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.606674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.546907 (E_RNA)
where:
Base-Base interactions energy: -749.124
where: short stacking energy: -327.356
Base-Backbone interact. energy: -1.668
local terms energy: -304.755004
where:
bonds (distance) C4'-P energy: -58.866
bonds (distance) P-C4' energy: -62.574
flat angles C4'-P-C4' energy: -61.963
flat angles P-C4'-P energy: -38.804
tors. eta vs tors. theta energy: -82.548
Dist. restrs. and SS energy: 3.940 (S_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: 24
Temperature: 1.100000
Total energy: -1094.195564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.195564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.823421 (E_RNA)
where:
Base-Base interactions energy: -769.244
where: short stacking energy: -319.467
Base-Backbone interact. energy: -0.849
local terms energy: -324.730367
where:
bonds (distance) C4'-P energy: -63.871
bonds (distance) P-C4' energy: -49.367
flat angles C4'-P-C4' energy: -77.508
flat angles P-C4'-P energy: -41.577
tors. eta vs tors. theta energy: -92.407
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: 6, replica: 6
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -1021.317967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.317967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.883542 (E_RNA)
where:
Base-Base interactions energy: -728.051
where: short stacking energy: -301.925
Base-Backbone interact. energy: -0.035
local terms energy: -295.797780
where:
bonds (distance) C4'-P energy: -49.450
bonds (distance) P-C4' energy: -63.465
flat angles C4'-P-C4' energy: -66.769
flat angles P-C4'-P energy: -38.336
tors. eta vs tors. theta energy: -77.778
Dist. restrs. and SS energy: 2.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -938.556206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.556206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.595378 (E_RNA)
where:
Base-Base interactions energy: -663.642
where: short stacking energy: -271.705
Base-Backbone interact. energy: 2.004
local terms energy: -283.956770
where:
bonds (distance) C4'-P energy: -54.938
bonds (distance) P-C4' energy: -56.212
flat angles C4'-P-C4' energy: -56.683
flat angles P-C4'-P energy: -41.817
tors. eta vs tors. theta energy: -74.307
Dist. restrs. and SS energy: 7.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -955.251220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.251220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.884971 (E_RNA)
where:
Base-Base interactions energy: -669.837
where: short stacking energy: -280.941
Base-Backbone interact. energy: -0.202
local terms energy: -295.846498
where:
bonds (distance) C4'-P energy: -52.170
bonds (distance) P-C4' energy: -55.249
flat angles C4'-P-C4' energy: -61.771
flat angles P-C4'-P energy: -44.711
tors. eta vs tors. theta energy: -81.945
Dist. restrs. and SS energy: 10.634 (S_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: -921.839331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.839331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.500521 (E_RNA)
where:
Base-Base interactions energy: -643.044
where: short stacking energy: -264.888
Base-Backbone interact. energy: -0.412
local terms energy: -284.045209
where:
bonds (distance) C4'-P energy: -54.455
bonds (distance) P-C4' energy: -54.418
flat angles C4'-P-C4' energy: -65.103
flat angles P-C4'-P energy: -39.894
tors. eta vs tors. theta energy: -70.175
Dist. restrs. and SS energy: 5.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -811.043369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.043369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.339948 (E_RNA)
where:
Base-Base interactions energy: -567.144
where: short stacking energy: -227.233
Base-Backbone interact. energy: -2.017
local terms energy: -250.179382
where:
bonds (distance) C4'-P energy: -45.489
bonds (distance) P-C4' energy: -54.504
flat angles C4'-P-C4' energy: -56.114
flat angles P-C4'-P energy: -44.694
tors. eta vs tors. theta energy: -49.378
Dist. restrs. and SS energy: 8.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1231.724288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.724288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.094867 (E_RNA)
where:
Base-Base interactions energy: -858.386
where: short stacking energy: -355.497
Base-Backbone interact. energy: -0.696
local terms energy: -375.013042
where:
bonds (distance) C4'-P energy: -71.397
bonds (distance) P-C4' energy: -61.721
flat angles C4'-P-C4' energy: -78.445
flat angles P-C4'-P energy: -58.852
tors. eta vs tors. theta energy: -104.598
Dist. restrs. and SS energy: 2.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -1237.995896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.995896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.234222 (E_RNA)
where:
Base-Base interactions energy: -869.951
where: short stacking energy: -382.949
Base-Backbone interact. energy: -2.014
local terms energy: -366.269392
where:
bonds (distance) C4'-P energy: -56.395
bonds (distance) P-C4' energy: -73.058
flat angles C4'-P-C4' energy: -73.074
flat angles P-C4'-P energy: -49.690
tors. eta vs tors. theta energy: -114.052
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -1199.068018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.068018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.989929 (E_RNA)
where:
Base-Base interactions energy: -847.325
where: short stacking energy: -347.956
Base-Backbone interact. energy: -1.364
local terms energy: -351.301135
where:
bonds (distance) C4'-P energy: -63.372
bonds (distance) P-C4' energy: -68.288
flat angles C4'-P-C4' energy: -71.778
flat angles P-C4'-P energy: -45.255
tors. eta vs tors. theta energy: -102.607
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: 4, replica: 4
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -1060.005622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.005622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.081056 (E_RNA)
where:
Base-Base interactions energy: -742.768
where: short stacking energy: -295.447
Base-Backbone interact. energy: 0.403
local terms energy: -321.716318
where:
bonds (distance) C4'-P energy: -57.039
bonds (distance) P-C4' energy: -67.622
flat angles C4'-P-C4' energy: -68.836
flat angles P-C4'-P energy: -48.367
tors. eta vs tors. theta energy: -79.852
Dist. restrs. and SS energy: 4.075 (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: 7
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -1122.405668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.405668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.225446 (E_RNA)
where:
Base-Base interactions energy: -789.880
where: short stacking energy: -337.666
Base-Backbone interact. energy: -0.395
local terms energy: -332.950094
where:
bonds (distance) C4'-P energy: -63.279
bonds (distance) P-C4' energy: -58.892
flat angles C4'-P-C4' energy: -75.818
flat angles P-C4'-P energy: -47.365
tors. eta vs tors. theta energy: -87.597
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: 6, replica: 6
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -1029.021494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.021494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.429919 (E_RNA)
where:
Base-Base interactions energy: -710.581
where: short stacking energy: -302.136
Base-Backbone interact. energy: -0.845
local terms energy: -319.004046
where:
bonds (distance) C4'-P energy: -69.692
bonds (distance) P-C4' energy: -62.236
flat angles C4'-P-C4' energy: -67.193
flat angles P-C4'-P energy: -42.426
tors. eta vs tors. theta energy: -77.457
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -939.105393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.105393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.852454 (E_RNA)
where:
Base-Base interactions energy: -670.906
where: short stacking energy: -259.356
Base-Backbone interact. energy: 6.541
local terms energy: -281.487420
where:
bonds (distance) C4'-P energy: -54.966
bonds (distance) P-C4' energy: -51.217
flat angles C4'-P-C4' energy: -67.059
flat angles P-C4'-P energy: -47.557
tors. eta vs tors. theta energy: -60.688
Dist. restrs. and SS energy: 6.747 (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: 2
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -960.046630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.046630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.978839 (E_RNA)
where:
Base-Base interactions energy: -688.963
where: short stacking energy: -272.414
Base-Backbone interact. energy: -0.272
local terms energy: -276.743958
where:
bonds (distance) C4'-P energy: -49.846
bonds (distance) P-C4' energy: -55.948
flat angles C4'-P-C4' energy: -65.238
flat angles P-C4'-P energy: -35.853
tors. eta vs tors. theta energy: -69.858
Dist. restrs. and SS energy: 5.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -933.265804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.265804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.506842 (E_RNA)
where:
Base-Base interactions energy: -638.549
where: short stacking energy: -263.172
Base-Backbone interact. energy: -0.202
local terms energy: -300.755056
where:
bonds (distance) C4'-P energy: -65.089
bonds (distance) P-C4' energy: -51.681
flat angles C4'-P-C4' energy: -68.908
flat angles P-C4'-P energy: -42.581
tors. eta vs tors. theta energy: -72.496
Dist. restrs. and SS energy: 6.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -825.633571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.633571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.456527 (E_RNA)
where:
Base-Base interactions energy: -576.449
where: short stacking energy: -242.319
Base-Backbone interact. energy: -2.361
local terms energy: -260.647309
where:
bonds (distance) C4'-P energy: -63.685
bonds (distance) P-C4' energy: -51.782
flat angles C4'-P-C4' energy: -55.765
flat angles P-C4'-P energy: -35.397
tors. eta vs tors. theta energy: -54.019
Dist. restrs. and SS energy: 13.823 (S_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: 26
Temperature: 0.900000
Total energy: -1277.544152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.544152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.589359 (E_RNA)
where:
Base-Base interactions energy: -885.794
where: short stacking energy: -390.244
Base-Backbone interact. energy: -0.078
local terms energy: -392.716792
where:
bonds (distance) C4'-P energy: -71.237
bonds (distance) P-C4' energy: -77.392
flat angles C4'-P-C4' energy: -74.932
flat angles P-C4'-P energy: -49.950
tors. eta vs tors. theta energy: -119.205
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: 2, replica: 9
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -1196.282480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.282480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.963153 (E_RNA)
where:
Base-Base interactions energy: -843.202
where: short stacking energy: -353.373
Base-Backbone interact. energy: -2.201
local terms energy: -352.560906
where:
bonds (distance) C4'-P energy: -72.692
bonds (distance) P-C4' energy: -66.033
flat angles C4'-P-C4' energy: -62.566
flat angles P-C4'-P energy: -46.069
tors. eta vs tors. theta energy: -105.201
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: 3, replica: 10
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -1193.037036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.037036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.332544 (E_RNA)
where:
Base-Base interactions energy: -841.892
where: short stacking energy: -365.317
Base-Backbone interact. energy: -0.222
local terms energy: -352.218931
where:
bonds (distance) C4'-P energy: -60.538
bonds (distance) P-C4' energy: -73.322
flat angles C4'-P-C4' energy: -69.161
flat angles P-C4'-P energy: -43.476
tors. eta vs tors. theta energy: -105.722
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: 4, replica: 4
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -1086.281619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.281619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.719632 (E_RNA)
where:
Base-Base interactions energy: -756.699
where: short stacking energy: -335.497
Base-Backbone interact. energy: -0.577
local terms energy: -336.443449
where:
bonds (distance) C4'-P energy: -60.980
bonds (distance) P-C4' energy: -63.691
flat angles C4'-P-C4' energy: -72.171
flat angles P-C4'-P energy: -46.005
tors. eta vs tors. theta energy: -93.597
Dist. restrs. and SS energy: 7.438 (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: 7
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -1112.844572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.844572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.835082 (E_RNA)
where:
Base-Base interactions energy: -779.629
where: short stacking energy: -312.778
Base-Backbone interact. energy: -0.931
local terms energy: -333.274971
where:
bonds (distance) C4'-P energy: -44.127
bonds (distance) P-C4' energy: -75.068
flat angles C4'-P-C4' energy: -73.182
flat angles P-C4'-P energy: -44.371
tors. eta vs tors. theta energy: -96.526
Dist. restrs. and SS energy: 0.991 (S_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: 26
Temperature: 1.150000
Total energy: -1027.398846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.398846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.307078 (E_RNA)
where:
Base-Base interactions energy: -721.617
where: short stacking energy: -285.343
Base-Backbone interact. energy: -1.224
local terms energy: -307.465627
where:
bonds (distance) C4'-P energy: -64.225
bonds (distance) P-C4' energy: -66.351
flat angles C4'-P-C4' energy: -60.994
flat angles P-C4'-P energy: -38.112
tors. eta vs tors. theta energy: -77.783
Dist. restrs. and SS energy: 2.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -963.813311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.813311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.565342 (E_RNA)
where:
Base-Base interactions energy: -685.806
where: short stacking energy: -288.986
Base-Backbone interact. energy: 1.227
local terms energy: -282.987076
where:
bonds (distance) C4'-P energy: -51.849
bonds (distance) P-C4' energy: -57.077
flat angles C4'-P-C4' energy: -71.468
flat angles P-C4'-P energy: -35.546
tors. eta vs tors. theta energy: -67.048
Dist. restrs. and SS energy: 3.752 (S_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: 26
Temperature: 1.250000
Total energy: -890.815682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.815682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.385061 (E_RNA)
where:
Base-Base interactions energy: -623.366
where: short stacking energy: -260.015
Base-Backbone interact. energy: -0.381
local terms energy: -275.638193
where:
bonds (distance) C4'-P energy: -51.728
bonds (distance) P-C4' energy: -52.499
flat angles C4'-P-C4' energy: -72.267
flat angles P-C4'-P energy: -30.759
tors. eta vs tors. theta energy: -68.384
Dist. restrs. and SS energy: 8.569 (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: 26
Temperature: 1.300000
Total energy: -933.488653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.488653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.690964 (E_RNA)
where:
Base-Base interactions energy: -650.432
where: short stacking energy: -267.716
Base-Backbone interact. energy: 0.011
local terms energy: -287.270347
where:
bonds (distance) C4'-P energy: -56.001
bonds (distance) P-C4' energy: -59.198
flat angles C4'-P-C4' energy: -55.841
flat angles P-C4'-P energy: -45.439
tors. eta vs tors. theta energy: -70.791
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: 10, replica: 1
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -884.395332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.395332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.617407 (E_RNA)
where:
Base-Base interactions energy: -622.887
where: short stacking energy: -241.699
Base-Backbone interact. energy: 2.800
local terms energy: -267.530241
where:
bonds (distance) C4'-P energy: -48.838
bonds (distance) P-C4' energy: -49.262
flat angles C4'-P-C4' energy: -60.778
flat angles P-C4'-P energy: -43.153
tors. eta vs tors. theta energy: -65.500
Dist. restrs. and SS energy: 3.222 (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: 8
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -1279.077021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.077021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.970284 (E_RNA)
where:
Base-Base interactions energy: -887.352
where: short stacking energy: -396.122
Base-Backbone interact. energy: -0.607
local terms energy: -393.010846
where:
bonds (distance) C4'-P energy: -64.960
bonds (distance) P-C4' energy: -71.632
flat angles C4'-P-C4' energy: -76.489
flat angles P-C4'-P energy: -58.839
tors. eta vs tors. theta energy: -121.091
Dist. restrs. and SS energy: 1.893 (S_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: 27
Temperature: 0.950000
Total energy: -1192.964826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.964826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.526594 (E_RNA)
where:
Base-Base interactions energy: -825.336
where: short stacking energy: -352.350
Base-Backbone interact. energy: -1.013
local terms energy: -367.177752
where:
bonds (distance) C4'-P energy: -62.082
bonds (distance) P-C4' energy: -68.784
flat angles C4'-P-C4' energy: -78.294
flat angles P-C4'-P energy: -56.868
tors. eta vs tors. theta energy: -101.151
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: 3, replica: 9
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -1182.766782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.766782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.485509 (E_RNA)
where:
Base-Base interactions energy: -821.849
where: short stacking energy: -341.006
Base-Backbone interact. energy: 1.068
local terms energy: -363.704088
where:
bonds (distance) C4'-P energy: -71.914
bonds (distance) P-C4' energy: -75.197
flat angles C4'-P-C4' energy: -70.185
flat angles P-C4'-P energy: -49.345
tors. eta vs tors. theta energy: -97.063
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: 4, replica: 7
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -1174.417777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.417777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.030922 (E_RNA)
where:
Base-Base interactions energy: -849.640
where: short stacking energy: -347.025
Base-Backbone interact. energy: 2.535
local terms energy: -327.926290
where:
bonds (distance) C4'-P energy: -50.784
bonds (distance) P-C4' energy: -59.282
flat angles C4'-P-C4' energy: -71.240
flat angles P-C4'-P energy: -52.034
tors. eta vs tors. theta energy: -94.585
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: 5, replica: 4
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -1008.341775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.341775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.536900 (E_RNA)
where:
Base-Base interactions energy: -700.906
where: short stacking energy: -300.389
Base-Backbone interact. energy: -0.548
local terms energy: -310.083083
where:
bonds (distance) C4'-P energy: -51.179
bonds (distance) P-C4' energy: -65.344
flat angles C4'-P-C4' energy: -69.143
flat angles P-C4'-P energy: -44.277
tors. eta vs tors. theta energy: -80.140
Dist. restrs. and SS energy: 3.195 (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: 6
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -1015.581046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.581046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.582482 (E_RNA)
where:
Base-Base interactions energy: -739.146
where: short stacking energy: -300.158
Base-Backbone interact. energy: -0.575
local terms energy: -276.861369
where:
bonds (distance) C4'-P energy: -51.768
bonds (distance) P-C4' energy: -46.082
flat angles C4'-P-C4' energy: -59.802
flat angles P-C4'-P energy: -47.746
tors. eta vs tors. theta energy: -71.464
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: 7, replica: 2
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -1002.602543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.602543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.850153 (E_RNA)
where:
Base-Base interactions energy: -690.615
where: short stacking energy: -298.183
Base-Backbone interact. energy: 0.505
local terms energy: -318.739996
where:
bonds (distance) C4'-P energy: -60.151
bonds (distance) P-C4' energy: -64.974
flat angles C4'-P-C4' energy: -63.853
flat angles P-C4'-P energy: -48.516
tors. eta vs tors. theta energy: -81.247
Dist. restrs. and SS energy: 6.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -969.014658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.014658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.859765 (E_RNA)
where:
Base-Base interactions energy: -664.993
where: short stacking energy: -271.225
Base-Backbone interact. energy: -1.159
local terms energy: -306.707181
where:
bonds (distance) C4'-P energy: -70.016
bonds (distance) P-C4' energy: -58.503
flat angles C4'-P-C4' energy: -68.402
flat angles P-C4'-P energy: -42.730
tors. eta vs tors. theta energy: -67.057
Dist. restrs. and SS energy: 3.845 (S_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: 27
Temperature: 1.300000
Total energy: -877.638721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.638721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.417713 (E_RNA)
where:
Base-Base interactions energy: -620.854
where: short stacking energy: -254.675
Base-Backbone interact. energy: -0.832
local terms energy: -260.732332
where:
bonds (distance) C4'-P energy: -51.129
bonds (distance) P-C4' energy: -63.239
flat angles C4'-P-C4' energy: -50.708
flat angles P-C4'-P energy: -38.200
tors. eta vs tors. theta energy: -57.457
Dist. restrs. and SS energy: 4.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -924.894268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.894268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.754176 (E_RNA)
where:
Base-Base interactions energy: -650.411
where: short stacking energy: -247.258
Base-Backbone interact. energy: 3.699
local terms energy: -280.042296
where:
bonds (distance) C4'-P energy: -62.130
bonds (distance) P-C4' energy: -55.176
flat angles C4'-P-C4' energy: -56.671
flat angles P-C4'-P energy: -38.049
tors. eta vs tors. theta energy: -68.017
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: 8
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1287.596693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.596693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.927510 (E_RNA)
where:
Base-Base interactions energy: -897.008
where: short stacking energy: -392.072
Base-Backbone interact. energy: -0.602
local terms energy: -390.317403
where:
bonds (distance) C4'-P energy: -55.105
bonds (distance) P-C4' energy: -79.057
flat angles C4'-P-C4' energy: -82.815
flat angles P-C4'-P energy: -55.690
tors. eta vs tors. theta energy: -117.650
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: 10
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -1206.576656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.576656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.103763 (E_RNA)
where:
Base-Base interactions energy: -834.520
where: short stacking energy: -358.400
Base-Backbone interact. energy: -0.391
local terms energy: -372.192817
where:
bonds (distance) C4'-P energy: -63.467
bonds (distance) P-C4' energy: -69.640
flat angles C4'-P-C4' energy: -81.008
flat angles P-C4'-P energy: -55.586
tors. eta vs tors. theta energy: -102.492
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: 7
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -1257.687505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.687505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.835787 (E_RNA)
where:
Base-Base interactions energy: -900.984
where: short stacking energy: -360.704
Base-Backbone interact. energy: -1.125
local terms energy: -356.726805
where:
bonds (distance) C4'-P energy: -68.870
bonds (distance) P-C4' energy: -65.456
flat angles C4'-P-C4' energy: -80.834
flat angles P-C4'-P energy: -40.580
tors. eta vs tors. theta energy: -100.987
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -1146.867079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.867079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.460527 (E_RNA)
where:
Base-Base interactions energy: -817.917
where: short stacking energy: -347.314
Base-Backbone interact. energy: -0.786
local terms energy: -330.757513
where:
bonds (distance) C4'-P energy: -67.853
bonds (distance) P-C4' energy: -63.380
flat angles C4'-P-C4' energy: -69.762
flat angles P-C4'-P energy: -45.541
tors. eta vs tors. theta energy: -84.222
Dist. restrs. and SS energy: 2.593 (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: 6
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -1082.442547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.442547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.851416 (E_RNA)
where:
Base-Base interactions energy: -777.965
where: short stacking energy: -312.159
Base-Backbone interact. energy: -0.253
local terms energy: -306.634291
where:
bonds (distance) C4'-P energy: -65.096
bonds (distance) P-C4' energy: -52.812
flat angles C4'-P-C4' energy: -67.719
flat angles P-C4'-P energy: -33.502
tors. eta vs tors. theta energy: -87.504
Dist. restrs. and SS energy: 2.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -1011.474511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.474511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.747637 (E_RNA)
where:
Base-Base interactions energy: -702.697
where: short stacking energy: -288.365
Base-Backbone interact. energy: -0.708
local terms energy: -311.447038
where:
bonds (distance) C4'-P energy: -62.329
bonds (distance) P-C4' energy: -62.667
flat angles C4'-P-C4' energy: -64.009
flat angles P-C4'-P energy: -41.955
tors. eta vs tors. theta energy: -80.487
Dist. restrs. and SS energy: 3.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -986.905510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.905510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.171407 (E_RNA)
where:
Base-Base interactions energy: -703.759
where: short stacking energy: -288.177
Base-Backbone interact. energy: -1.250
local terms energy: -284.162012
where:
bonds (distance) C4'-P energy: -45.397
bonds (distance) P-C4' energy: -59.601
flat angles C4'-P-C4' energy: -68.413
flat angles P-C4'-P energy: -39.304
tors. eta vs tors. theta energy: -71.447
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -967.085951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.085951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.302302 (E_RNA)
where:
Base-Base interactions energy: -650.025
where: short stacking energy: -264.602
Base-Backbone interact. energy: -0.448
local terms energy: -319.829406
where:
bonds (distance) C4'-P energy: -69.933
bonds (distance) P-C4' energy: -64.194
flat angles C4'-P-C4' energy: -62.300
flat angles P-C4'-P energy: -48.211
tors. eta vs tors. theta energy: -75.191
Dist. restrs. and SS energy: 3.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -931.725768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.725768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.328074 (E_RNA)
where:
Base-Base interactions energy: -656.048
where: short stacking energy: -275.962
Base-Backbone interact. energy: 1.223
local terms energy: -280.503331
where:
bonds (distance) C4'-P energy: -62.332
bonds (distance) P-C4' energy: -48.156
flat angles C4'-P-C4' energy: -66.011
flat angles P-C4'-P energy: -34.350
tors. eta vs tors. theta energy: -69.656
Dist. restrs. and SS energy: 3.602 (S_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: 28
Temperature: 1.350000
Total energy: -884.246519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.246519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.319757 (E_RNA)
where:
Base-Base interactions energy: -608.361
where: short stacking energy: -243.339
Base-Backbone interact. energy: -0.763
local terms energy: -289.195973
where:
bonds (distance) C4'-P energy: -63.493
bonds (distance) P-C4' energy: -53.064
flat angles C4'-P-C4' energy: -56.851
flat angles P-C4'-P energy: -48.399
tors. eta vs tors. theta energy: -67.389
Dist. restrs. and SS energy: 14.073 (S_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: 29
Temperature: 0.900000
Total energy: -1281.956188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.956188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.450189 (E_RNA)
where:
Base-Base interactions energy: -900.340
where: short stacking energy: -390.173
Base-Backbone interact. energy: 1.330
local terms energy: -383.439728
where:
bonds (distance) C4'-P energy: -64.987
bonds (distance) P-C4' energy: -72.588
flat angles C4'-P-C4' energy: -72.713
flat angles P-C4'-P energy: -57.237
tors. eta vs tors. theta energy: -115.915
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: 7
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -1284.325818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.325818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.965355 (E_RNA)
where:
Base-Base interactions energy: -923.678
where: short stacking energy: -363.314
Base-Backbone interact. energy: -0.572
local terms energy: -361.714572
where:
bonds (distance) C4'-P energy: -65.515
bonds (distance) P-C4' energy: -59.798
flat angles C4'-P-C4' energy: -75.001
flat angles P-C4'-P energy: -54.504
tors. eta vs tors. theta energy: -106.897
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: 3, replica: 10
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -1182.314902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.314902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.684253 (E_RNA)
where:
Base-Base interactions energy: -825.635
where: short stacking energy: -352.070
Base-Backbone interact. energy: -1.493
local terms energy: -355.556532
where:
bonds (distance) C4'-P energy: -56.362
bonds (distance) P-C4' energy: -66.383
flat angles C4'-P-C4' energy: -76.966
flat angles P-C4'-P energy: -50.849
tors. eta vs tors. theta energy: -104.997
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: 9
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -1149.630545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.630545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.728153 (E_RNA)
where:
Base-Base interactions energy: -813.691
where: short stacking energy: -325.110
Base-Backbone interact. energy: -1.342
local terms energy: -335.765938
where:
bonds (distance) C4'-P energy: -63.240
bonds (distance) P-C4' energy: -63.626
flat angles C4'-P-C4' energy: -71.749
flat angles P-C4'-P energy: -48.494
tors. eta vs tors. theta energy: -88.657
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -1083.365237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.365237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.124404 (E_RNA)
where:
Base-Base interactions energy: -765.093
where: short stacking energy: -332.581
Base-Backbone interact. energy: -0.563
local terms energy: -319.468372
where:
bonds (distance) C4'-P energy: -58.906
bonds (distance) P-C4' energy: -57.534
flat angles C4'-P-C4' energy: -66.178
flat angles P-C4'-P energy: -43.243
tors. eta vs tors. theta energy: -93.607
Dist. restrs. and SS energy: 1.759 (S_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: -1017.911594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.911594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.014345 (E_RNA)
where:
Base-Base interactions energy: -708.081
where: short stacking energy: -299.496
Base-Backbone interact. energy: -1.165
local terms energy: -312.768329
where:
bonds (distance) C4'-P energy: -57.454
bonds (distance) P-C4' energy: -58.749
flat angles C4'-P-C4' energy: -73.550
flat angles P-C4'-P energy: -51.035
tors. eta vs tors. theta energy: -71.981
Dist. restrs. and SS energy: 4.103 (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: 4
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -933.539147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.539147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.220276 (E_RNA)
where:
Base-Base interactions energy: -648.001
where: short stacking energy: -263.739
Base-Backbone interact. energy: 0.603
local terms energy: -292.821569
where:
bonds (distance) C4'-P energy: -51.586
bonds (distance) P-C4' energy: -58.422
flat angles C4'-P-C4' energy: -69.912
flat angles P-C4'-P energy: -38.616
tors. eta vs tors. theta energy: -74.285
Dist. restrs. and SS energy: 6.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -928.922416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.922416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.420073 (E_RNA)
where:
Base-Base interactions energy: -655.837
where: short stacking energy: -273.370
Base-Backbone interact. energy: -1.802
local terms energy: -277.780986
where:
bonds (distance) C4'-P energy: -45.773
bonds (distance) P-C4' energy: -60.323
flat angles C4'-P-C4' energy: -61.829
flat angles P-C4'-P energy: -38.225
tors. eta vs tors. theta energy: -71.630
Dist. restrs. and SS energy: 6.498 (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: 5
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -920.599198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.599198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.161231 (E_RNA)
where:
Base-Base interactions energy: -650.313
where: short stacking energy: -269.512
Base-Backbone interact. energy: -0.899
local terms energy: -273.949122
where:
bonds (distance) C4'-P energy: -52.904
bonds (distance) P-C4' energy: -57.195
flat angles C4'-P-C4' energy: -52.456
flat angles P-C4'-P energy: -41.997
tors. eta vs tors. theta energy: -69.397
Dist. restrs. and SS energy: 4.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -897.841268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.841268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.771108 (E_RNA)
where:
Base-Base interactions energy: -645.399
where: short stacking energy: -277.163
Base-Backbone interact. energy: 3.612
local terms energy: -262.984161
where:
bonds (distance) C4'-P energy: -47.008
bonds (distance) P-C4' energy: -46.626
flat angles C4'-P-C4' energy: -65.168
flat angles P-C4'-P energy: -37.638
tors. eta vs tors. theta energy: -66.545
Dist. restrs. and SS energy: 6.930 (S_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: 30
Temperature: 0.900000
Total energy: -1285.445930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.445930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.454332 (E_RNA)
where:
Base-Base interactions energy: -912.941
where: short stacking energy: -375.832
Base-Backbone interact. energy: -1.938
local terms energy: -372.575151
where:
bonds (distance) C4'-P energy: -59.409
bonds (distance) P-C4' energy: -70.962
flat angles C4'-P-C4' energy: -80.282
flat angles P-C4'-P energy: -58.086
tors. eta vs tors. theta energy: -103.837
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -1254.032784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.032784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.003171 (E_RNA)
where:
Base-Base interactions energy: -875.771
where: short stacking energy: -383.230
Base-Backbone interact. energy: -0.237
local terms energy: -378.995846
where:
bonds (distance) C4'-P energy: -57.181
bonds (distance) P-C4' energy: -69.194
flat angles C4'-P-C4' energy: -80.922
flat angles P-C4'-P energy: -55.079
tors. eta vs tors. theta energy: -116.619
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: 3, replica: 9
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -1169.930786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.930786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.076383 (E_RNA)
where:
Base-Base interactions energy: -825.717
where: short stacking energy: -338.585
Base-Backbone interact. energy: -1.038
local terms energy: -345.846431
where:
bonds (distance) C4'-P energy: -60.615
bonds (distance) P-C4' energy: -67.597
flat angles C4'-P-C4' energy: -72.443
flat angles P-C4'-P energy: -41.366
tors. eta vs tors. theta energy: -103.825
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -1149.019861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.019861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.348048 (E_RNA)
where:
Base-Base interactions energy: -810.807
where: short stacking energy: -335.091
Base-Backbone interact. energy: -1.118
local terms energy: -338.422310
where:
bonds (distance) C4'-P energy: -50.493
bonds (distance) P-C4' energy: -65.994
flat angles C4'-P-C4' energy: -75.268
flat angles P-C4'-P energy: -51.687
tors. eta vs tors. theta energy: -94.980
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: 5, replica: 6
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -1071.427893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.427893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.429839 (E_RNA)
where:
Base-Base interactions energy: -748.212
where: short stacking energy: -316.456
Base-Backbone interact. energy: 2.089
local terms energy: -327.306827
where:
bonds (distance) C4'-P energy: -60.588
bonds (distance) P-C4' energy: -61.915
flat angles C4'-P-C4' energy: -60.502
flat angles P-C4'-P energy: -49.547
tors. eta vs tors. theta energy: -94.755
Dist. restrs. and SS energy: 2.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -1006.009703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.009703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.154102 (E_RNA)
where:
Base-Base interactions energy: -712.960
where: short stacking energy: -293.263
Base-Backbone interact. energy: -0.677
local terms energy: -295.516718
where:
bonds (distance) C4'-P energy: -54.254
bonds (distance) P-C4' energy: -55.451
flat angles C4'-P-C4' energy: -66.971
flat angles P-C4'-P energy: -45.170
tors. eta vs tors. theta energy: -73.671
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: 7, replica: 1
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -963.028861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.028861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.869373 (E_RNA)
where:
Base-Base interactions energy: -689.999
where: short stacking energy: -270.216
Base-Backbone interact. energy: 2.440
local terms energy: -277.310444
where:
bonds (distance) C4'-P energy: -56.300
bonds (distance) P-C4' energy: -54.345
flat angles C4'-P-C4' energy: -57.985
flat angles P-C4'-P energy: -36.452
tors. eta vs tors. theta energy: -72.229
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -913.063841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.063841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.302705 (E_RNA)
where:
Base-Base interactions energy: -663.594
where: short stacking energy: -279.058
Base-Backbone interact. energy: 5.722
local terms energy: -265.430723
where:
bonds (distance) C4'-P energy: -53.861
bonds (distance) P-C4' energy: -45.296
flat angles C4'-P-C4' energy: -65.913
flat angles P-C4'-P energy: -24.005
tors. eta vs tors. theta energy: -76.356
Dist. restrs. and SS energy: 10.239 (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: 3
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -927.721896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.721896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.485139 (E_RNA)
where:
Base-Base interactions energy: -654.752
where: short stacking energy: -255.173
Base-Backbone interact. energy: -1.509
local terms energy: -276.224182
where:
bonds (distance) C4'-P energy: -52.782
bonds (distance) P-C4' energy: -51.391
flat angles C4'-P-C4' energy: -66.214
flat angles P-C4'-P energy: -40.978
tors. eta vs tors. theta energy: -64.859
Dist. restrs. and SS energy: 4.763 (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: 5
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -901.645199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.645199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.346139 (E_RNA)
where:
Base-Base interactions energy: -656.932
where: short stacking energy: -266.741
Base-Backbone interact. energy: -0.036
local terms energy: -247.374404
where:
bonds (distance) C4'-P energy: -47.525
bonds (distance) P-C4' energy: -69.695
flat angles C4'-P-C4' energy: -32.680
flat angles P-C4'-P energy: -28.264
tors. eta vs tors. theta energy: -69.210
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1307.461063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.461063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.331704 (E_RNA)
where:
Base-Base interactions energy: -931.761
where: short stacking energy: -387.886
Base-Backbone interact. energy: 1.553
local terms energy: -378.123500
where:
bonds (distance) C4'-P energy: -63.156
bonds (distance) P-C4' energy: -72.395
flat angles C4'-P-C4' energy: -78.608
flat angles P-C4'-P energy: -59.690
tors. eta vs tors. theta energy: -104.273
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: 2, replica: 8
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -1267.712146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.712146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.652567 (E_RNA)
where:
Base-Base interactions energy: -899.518
where: short stacking energy: -395.866
Base-Backbone interact. energy: -0.459
local terms energy: -368.675777
where:
bonds (distance) C4'-P energy: -54.289
bonds (distance) P-C4' energy: -65.905
flat angles C4'-P-C4' energy: -71.279
flat angles P-C4'-P energy: -58.548
tors. eta vs tors. theta energy: -118.655
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: 9
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -1194.805816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.805816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.211402 (E_RNA)
where:
Base-Base interactions energy: -840.231
where: short stacking energy: -360.458
Base-Backbone interact. energy: -0.610
local terms energy: -355.370472
where:
bonds (distance) C4'-P energy: -69.284
bonds (distance) P-C4' energy: -65.249
flat angles C4'-P-C4' energy: -77.276
flat angles P-C4'-P energy: -44.466
tors. eta vs tors. theta energy: -99.095
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: 4, replica: 6
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -1089.946974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.946974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.406317 (E_RNA)
where:
Base-Base interactions energy: -772.297
where: short stacking energy: -313.535
Base-Backbone interact. energy: -1.206
local terms energy: -318.904228
where:
bonds (distance) C4'-P energy: -52.392
bonds (distance) P-C4' energy: -58.851
flat angles C4'-P-C4' energy: -69.692
flat angles P-C4'-P energy: -50.688
tors. eta vs tors. theta energy: -87.281
Dist. restrs. and SS energy: 2.459 (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: 31
Temperature: 1.100000
Total energy: -1109.058665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.058665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.338382 (E_RNA)
where:
Base-Base interactions energy: -778.335
where: short stacking energy: -319.830
Base-Backbone interact. energy: -0.775
local terms energy: -331.229043
where:
bonds (distance) C4'-P energy: -58.433
bonds (distance) P-C4' energy: -70.855
flat angles C4'-P-C4' energy: -74.191
flat angles P-C4'-P energy: -45.886
tors. eta vs tors. theta energy: -81.864
Dist. restrs. and SS energy: 1.280 (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: 1
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -1035.949129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.949129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.243742 (E_RNA)
where:
Base-Base interactions energy: -721.630
where: short stacking energy: -275.365
Base-Backbone interact. energy: -0.415
local terms energy: -316.198393
where:
bonds (distance) C4'-P energy: -61.294
bonds (distance) P-C4' energy: -61.527
flat angles C4'-P-C4' energy: -68.441
flat angles P-C4'-P energy: -47.206
tors. eta vs tors. theta energy: -77.730
Dist. restrs. and SS energy: 2.295 (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: 2
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -984.642439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.642439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.534849 (E_RNA)
where:
Base-Base interactions energy: -695.291
where: short stacking energy: -293.135
Base-Backbone interact. energy: -1.026
local terms energy: -292.217486
where:
bonds (distance) C4'-P energy: -53.508
bonds (distance) P-C4' energy: -54.754
flat angles C4'-P-C4' energy: -62.081
flat angles P-C4'-P energy: -38.292
tors. eta vs tors. theta energy: -83.582
Dist. restrs. and SS energy: 3.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -946.470917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.470917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.300249 (E_RNA)
where:
Base-Base interactions energy: -649.268
where: short stacking energy: -262.043
Base-Backbone interact. energy: -0.369
local terms energy: -302.663224
where:
bonds (distance) C4'-P energy: -56.140
bonds (distance) P-C4' energy: -71.098
flat angles C4'-P-C4' energy: -60.419
flat angles P-C4'-P energy: -49.890
tors. eta vs tors. theta energy: -65.117
Dist. restrs. and SS energy: 5.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -882.896147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.896147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.666555 (E_RNA)
where:
Base-Base interactions energy: -628.173
where: short stacking energy: -236.227
Base-Backbone interact. energy: -0.491
local terms energy: -259.002421
where:
bonds (distance) C4'-P energy: -46.064
bonds (distance) P-C4' energy: -56.775
flat angles C4'-P-C4' energy: -69.006
flat angles P-C4'-P energy: -31.767
tors. eta vs tors. theta energy: -55.390
Dist. restrs. and SS energy: 4.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -907.374891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.374891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.178149 (E_RNA)
where:
Base-Base interactions energy: -638.475
where: short stacking energy: -280.366
Base-Backbone interact. energy: -1.139
local terms energy: -285.563977
where:
bonds (distance) C4'-P energy: -52.515
bonds (distance) P-C4' energy: -56.615
flat angles C4'-P-C4' energy: -61.625
flat angles P-C4'-P energy: -40.412
tors. eta vs tors. theta energy: -74.397
Dist. restrs. and SS energy: 17.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1307.452765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.452765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.053377 (E_RNA)
where:
Base-Base interactions energy: -915.129
where: short stacking energy: -385.092
Base-Backbone interact. energy: -1.968
local terms energy: -391.955893
where:
bonds (distance) C4'-P energy: -72.161
bonds (distance) P-C4' energy: -69.182
flat angles C4'-P-C4' energy: -80.180
flat angles P-C4'-P energy: -52.908
tors. eta vs tors. theta energy: -117.525
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -1250.929270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.929270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.632726 (E_RNA)
where:
Base-Base interactions energy: -873.624
where: short stacking energy: -389.045
Base-Backbone interact. energy: -0.882
local terms energy: -377.126408
where:
bonds (distance) C4'-P energy: -52.584
bonds (distance) P-C4' energy: -69.929
flat angles C4'-P-C4' energy: -75.417
flat angles P-C4'-P energy: -61.144
tors. eta vs tors. theta energy: -118.053
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: 3, replica: 6
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -1177.404823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.404823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.760475 (E_RNA)
where:
Base-Base interactions energy: -823.457
where: short stacking energy: -371.238
Base-Backbone interact. energy: -0.510
local terms energy: -353.793572
where:
bonds (distance) C4'-P energy: -49.367
bonds (distance) P-C4' energy: -60.934
flat angles C4'-P-C4' energy: -77.141
flat angles P-C4'-P energy: -59.361
tors. eta vs tors. theta energy: -106.990
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -1150.683239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.683239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.439376 (E_RNA)
where:
Base-Base interactions energy: -812.302
where: short stacking energy: -344.270
Base-Backbone interact. energy: -0.300
local terms energy: -340.243930
where:
bonds (distance) C4'-P energy: -57.340
bonds (distance) P-C4' energy: -64.344
flat angles C4'-P-C4' energy: -69.136
flat angles P-C4'-P energy: -52.134
tors. eta vs tors. theta energy: -97.290
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -1108.361258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.361258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.320690 (E_RNA)
where:
Base-Base interactions energy: -794.964
where: short stacking energy: -318.711
Base-Backbone interact. energy: 5.608
local terms energy: -319.964451
where:
bonds (distance) C4'-P energy: -59.910
bonds (distance) P-C4' energy: -55.128
flat angles C4'-P-C4' energy: -71.606
flat angles P-C4'-P energy: -51.258
tors. eta vs tors. theta energy: -82.062
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: 1
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -1026.458318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.458318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.683541 (E_RNA)
where:
Base-Base interactions energy: -720.737
where: short stacking energy: -296.655
Base-Backbone interact. energy: 0.597
local terms energy: -308.543413
where:
bonds (distance) C4'-P energy: -60.546
bonds (distance) P-C4' energy: -56.326
flat angles C4'-P-C4' energy: -63.564
flat angles P-C4'-P energy: -51.751
tors. eta vs tors. theta energy: -76.356
Dist. restrs. and SS energy: 2.225 (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: 3
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -976.846176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.846176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.009903 (E_RNA)
where:
Base-Base interactions energy: -683.354
where: short stacking energy: -282.032
Base-Backbone interact. energy: -0.940
local terms energy: -299.716549
where:
bonds (distance) C4'-P energy: -59.481
bonds (distance) P-C4' energy: -57.447
flat angles C4'-P-C4' energy: -63.485
flat angles P-C4'-P energy: -43.288
tors. eta vs tors. theta energy: -76.015
Dist. restrs. and SS energy: 7.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -954.950098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.950098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.550013 (E_RNA)
where:
Base-Base interactions energy: -666.215
where: short stacking energy: -291.602
Base-Backbone interact. energy: 2.221
local terms energy: -297.556015
where:
bonds (distance) C4'-P energy: -52.193
bonds (distance) P-C4' energy: -65.838
flat angles C4'-P-C4' energy: -65.904
flat angles P-C4'-P energy: -42.798
tors. eta vs tors. theta energy: -70.823
Dist. restrs. and SS energy: 6.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -983.969039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.969039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.429734 (E_RNA)
where:
Base-Base interactions energy: -702.397
where: short stacking energy: -283.534
Base-Backbone interact. energy: -0.531
local terms energy: -282.501310
where:
bonds (distance) C4'-P energy: -49.001
bonds (distance) P-C4' energy: -63.039
flat angles C4'-P-C4' energy: -62.492
flat angles P-C4'-P energy: -37.492
tors. eta vs tors. theta energy: -70.478
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -891.717972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.717972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.590514 (E_RNA)
where:
Base-Base interactions energy: -635.684
where: short stacking energy: -267.578
Base-Backbone interact. energy: -0.166
local terms energy: -261.740739
where:
bonds (distance) C4'-P energy: -42.475
bonds (distance) P-C4' energy: -61.365
flat angles C4'-P-C4' energy: -68.572
flat angles P-C4'-P energy: -26.781
tors. eta vs tors. theta energy: -62.547
Dist. restrs. and SS energy: 5.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1316.871021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.871021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.404346 (E_RNA)
where:
Base-Base interactions energy: -925.831
where: short stacking energy: -381.614
Base-Backbone interact. energy: -0.444
local terms energy: -391.129538
where:
bonds (distance) C4'-P energy: -72.210
bonds (distance) P-C4' energy: -69.649
flat angles C4'-P-C4' energy: -79.759
flat angles P-C4'-P energy: -56.501
tors. eta vs tors. theta energy: -113.010
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: 8
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -1252.736365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.736365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.666894 (E_RNA)
where:
Base-Base interactions energy: -871.894
where: short stacking energy: -386.441
Base-Backbone interact. energy: -0.877
local terms energy: -380.895927
where:
bonds (distance) C4'-P energy: -69.004
bonds (distance) P-C4' energy: -64.911
flat angles C4'-P-C4' energy: -69.491
flat angles P-C4'-P energy: -62.142
tors. eta vs tors. theta energy: -115.348
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: 3, replica: 6
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -1194.833768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.833768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.410064 (E_RNA)
where:
Base-Base interactions energy: -850.277
where: short stacking energy: -356.421
Base-Backbone interact. energy: -0.853
local terms energy: -345.280782
where:
bonds (distance) C4'-P energy: -65.368
bonds (distance) P-C4' energy: -46.662
flat angles C4'-P-C4' energy: -77.841
flat angles P-C4'-P energy: -55.678
tors. eta vs tors. theta energy: -99.733
Dist. restrs. and SS energy: 1.576 (S_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: -1156.235805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.235805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.909521 (E_RNA)
where:
Base-Base interactions energy: -827.627
where: short stacking energy: -338.617
Base-Backbone interact. energy: -0.707
local terms energy: -328.575612
where:
bonds (distance) C4'-P energy: -57.930
bonds (distance) P-C4' energy: -66.680
flat angles C4'-P-C4' energy: -66.446
flat angles P-C4'-P energy: -44.453
tors. eta vs tors. theta energy: -93.067
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -1100.728408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.728408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.435915 (E_RNA)
where:
Base-Base interactions energy: -767.425
where: short stacking energy: -322.880
Base-Backbone interact. energy: -0.164
local terms energy: -334.847125
where:
bonds (distance) C4'-P energy: -63.781
bonds (distance) P-C4' energy: -60.971
flat angles C4'-P-C4' energy: -70.859
flat angles P-C4'-P energy: -47.774
tors. eta vs tors. theta energy: -91.462
Dist. restrs. and SS energy: 1.708 (S_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: 33
Temperature: 1.150000
Total energy: -1035.935918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.935918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.283676 (E_RNA)
where:
Base-Base interactions energy: -703.053
where: short stacking energy: -301.766
Base-Backbone interact. energy: -1.490
local terms energy: -332.741120
where:
bonds (distance) C4'-P energy: -70.715
bonds (distance) P-C4' energy: -66.167
flat angles C4'-P-C4' energy: -70.871
flat angles P-C4'-P energy: -44.418
tors. eta vs tors. theta energy: -80.570
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: 7, replica: 3
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -999.393615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.393615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.873964 (E_RNA)
where:
Base-Base interactions energy: -703.156
where: short stacking energy: -298.895
Base-Backbone interact. energy: -0.446
local terms energy: -300.272522
where:
bonds (distance) C4'-P energy: -48.992
bonds (distance) P-C4' energy: -58.901
flat angles C4'-P-C4' energy: -69.497
flat angles P-C4'-P energy: -44.556
tors. eta vs tors. theta energy: -78.328
Dist. restrs. and SS energy: 4.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -1040.545981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.545981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.644334 (E_RNA)
where:
Base-Base interactions energy: -746.201
where: short stacking energy: -308.745
Base-Backbone interact. energy: -0.992
local terms energy: -294.451423
where:
bonds (distance) C4'-P energy: -46.092
bonds (distance) P-C4' energy: -56.671
flat angles C4'-P-C4' energy: -67.086
flat angles P-C4'-P energy: -41.287
tors. eta vs tors. theta energy: -83.315
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: 9, replica: 2
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -956.053680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.053680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.387005 (E_RNA)
where:
Base-Base interactions energy: -645.547
where: short stacking energy: -271.356
Base-Backbone interact. energy: 1.920
local terms energy: -319.760180
where:
bonds (distance) C4'-P energy: -61.561
bonds (distance) P-C4' energy: -64.399
flat angles C4'-P-C4' energy: -71.651
flat angles P-C4'-P energy: -44.495
tors. eta vs tors. theta energy: -77.654
Dist. restrs. and SS energy: 7.333 (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: 4
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -860.728063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.728063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.352056 (E_RNA)
where:
Base-Base interactions energy: -632.254
where: short stacking energy: -247.795
Base-Backbone interact. energy: -0.111
local terms energy: -231.987208
where:
bonds (distance) C4'-P energy: -57.017
bonds (distance) P-C4' energy: -30.977
flat angles C4'-P-C4' energy: -53.186
flat angles P-C4'-P energy: -33.091
tors. eta vs tors. theta energy: -57.717
Dist. restrs. and SS energy: 3.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1329.263133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.263133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.782827 (E_RNA)
where:
Base-Base interactions energy: -944.195
where: short stacking energy: -382.467
Base-Backbone interact. energy: -0.605
local terms energy: -385.982271
where:
bonds (distance) C4'-P energy: -67.789
bonds (distance) P-C4' energy: -69.554
flat angles C4'-P-C4' energy: -76.709
flat angles P-C4'-P energy: -53.124
tors. eta vs tors. theta energy: -118.807
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: 2, replica: 8
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -1250.926106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.926106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.502482 (E_RNA)
where:
Base-Base interactions energy: -844.115
where: short stacking energy: -388.049
Base-Backbone interact. energy: -2.613
local terms energy: -404.774724
where:
bonds (distance) C4'-P energy: -73.950
bonds (distance) P-C4' energy: -80.016
flat angles C4'-P-C4' energy: -81.092
flat angles P-C4'-P energy: -58.026
tors. eta vs tors. theta energy: -111.691
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: 3, replica: 6
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -1213.282553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.282553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.253310 (E_RNA)
where:
Base-Base interactions energy: -867.993
where: short stacking energy: -350.125
Base-Backbone interact. energy: -1.151
local terms energy: -345.109506
where:
bonds (distance) C4'-P energy: -58.978
bonds (distance) P-C4' energy: -59.190
flat angles C4'-P-C4' energy: -74.489
flat angles P-C4'-P energy: -49.696
tors. eta vs tors. theta energy: -102.756
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: 9
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -1156.850278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.850278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.250737 (E_RNA)
where:
Base-Base interactions energy: -825.772
where: short stacking energy: -344.681
Base-Backbone interact. energy: 0.789
local terms energy: -333.267720
where:
bonds (distance) C4'-P energy: -54.566
bonds (distance) P-C4' energy: -49.006
flat angles C4'-P-C4' energy: -74.632
flat angles P-C4'-P energy: -52.778
tors. eta vs tors. theta energy: -102.285
Dist. restrs. and SS energy: 1.400 (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: 34
Temperature: 1.100000
Total energy: -1156.274701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.274701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.339142 (E_RNA)
where:
Base-Base interactions energy: -815.843
where: short stacking energy: -343.471
Base-Backbone interact. energy: -0.440
local terms energy: -341.056351
where:
bonds (distance) C4'-P energy: -59.699
bonds (distance) P-C4' energy: -62.188
flat angles C4'-P-C4' energy: -77.055
flat angles P-C4'-P energy: -43.971
tors. eta vs tors. theta energy: -98.143
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: 6, replica: 1
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -1057.791710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.791710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.189298 (E_RNA)
where:
Base-Base interactions energy: -749.357
where: short stacking energy: -305.581
Base-Backbone interact. energy: 1.343
local terms energy: -311.175740
where:
bonds (distance) C4'-P energy: -55.712
bonds (distance) P-C4' energy: -66.408
flat angles C4'-P-C4' energy: -62.577
flat angles P-C4'-P energy: -35.119
tors. eta vs tors. theta energy: -91.360
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: 7, replica: 3
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -966.625627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.625627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.561236 (E_RNA)
where:
Base-Base interactions energy: -690.739
where: short stacking energy: -295.029
Base-Backbone interact. energy: 0.079
local terms energy: -280.901307
where:
bonds (distance) C4'-P energy: -55.039
bonds (distance) P-C4' energy: -51.458
flat angles C4'-P-C4' energy: -59.568
flat angles P-C4'-P energy: -42.726
tors. eta vs tors. theta energy: -72.110
Dist. restrs. and SS energy: 4.936 (S_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: -1038.664500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.664500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.920243 (E_RNA)
where:
Base-Base interactions energy: -745.427
where: short stacking energy: -311.901
Base-Backbone interact. energy: -1.888
local terms energy: -292.606015
where:
bonds (distance) C4'-P energy: -54.489
bonds (distance) P-C4' energy: -57.611
flat angles C4'-P-C4' energy: -64.266
flat angles P-C4'-P energy: -44.691
tors. eta vs tors. theta energy: -71.549
Dist. restrs. and SS energy: 1.256 (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: 4
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -916.336971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.336971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.859004 (E_RNA)
where:
Base-Base interactions energy: -638.045
where: short stacking energy: -263.002
Base-Backbone interact. energy: -1.058
local terms energy: -280.755936
where:
bonds (distance) C4'-P energy: -49.665
bonds (distance) P-C4' energy: -68.771
flat angles C4'-P-C4' energy: -57.530
flat angles P-C4'-P energy: -46.288
tors. eta vs tors. theta energy: -58.503
Dist. restrs. and SS energy: 3.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -900.187883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.187883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.409469 (E_RNA)
where:
Base-Base interactions energy: -651.596
where: short stacking energy: -258.058
Base-Backbone interact. energy: 1.185
local terms energy: -256.997930
where:
bonds (distance) C4'-P energy: -48.274
bonds (distance) P-C4' energy: -54.734
flat angles C4'-P-C4' energy: -64.716
flat angles P-C4'-P energy: -29.639
tors. eta vs tors. theta energy: -59.635
Dist. restrs. and SS energy: 7.222 (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: 7
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1334.948361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.948361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.213992 (E_RNA)
where:
Base-Base interactions energy: -947.735
where: short stacking energy: -384.174
Base-Backbone interact. energy: -1.283
local terms energy: -387.196427
where:
bonds (distance) C4'-P energy: -66.067
bonds (distance) P-C4' energy: -67.083
flat angles C4'-P-C4' energy: -83.741
flat angles P-C4'-P energy: -57.156
tors. eta vs tors. theta energy: -113.151
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: 6
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -1250.328676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.328676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.954155 (E_RNA)
where:
Base-Base interactions energy: -892.700
where: short stacking energy: -360.819
Base-Backbone interact. energy: 0.118
local terms energy: -358.371877
where:
bonds (distance) C4'-P energy: -59.381
bonds (distance) P-C4' energy: -62.994
flat angles C4'-P-C4' energy: -72.267
flat angles P-C4'-P energy: -52.042
tors. eta vs tors. theta energy: -111.687
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: 3, replica: 8
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -1245.326995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.326995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.495161 (E_RNA)
where:
Base-Base interactions energy: -870.757
where: short stacking energy: -387.298
Base-Backbone interact. energy: -1.295
local terms energy: -374.443441
where:
bonds (distance) C4'-P energy: -60.338
bonds (distance) P-C4' energy: -64.080
flat angles C4'-P-C4' energy: -78.619
flat angles P-C4'-P energy: -52.435
tors. eta vs tors. theta energy: -118.971
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: 4, replica: 10
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -1200.176378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.176378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.255352 (E_RNA)
where:
Base-Base interactions energy: -847.996
where: short stacking energy: -351.919
Base-Backbone interact. energy: -0.468
local terms energy: -352.790629
where:
bonds (distance) C4'-P energy: -64.752
bonds (distance) P-C4' energy: -62.606
flat angles C4'-P-C4' energy: -74.632
flat angles P-C4'-P energy: -51.592
tors. eta vs tors. theta energy: -99.209
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -1130.811154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.811154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.036706 (E_RNA)
where:
Base-Base interactions energy: -798.847
where: short stacking energy: -336.124
Base-Backbone interact. energy: -0.354
local terms energy: -332.836270
where:
bonds (distance) C4'-P energy: -60.285
bonds (distance) P-C4' energy: -66.399
flat angles C4'-P-C4' energy: -70.917
flat angles P-C4'-P energy: -39.141
tors. eta vs tors. theta energy: -96.094
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: 6, replica: 1
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -1029.058284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.058284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.260747 (E_RNA)
where:
Base-Base interactions energy: -720.314
where: short stacking energy: -313.665
Base-Backbone interact. energy: -2.402
local terms energy: -308.544855
where:
bonds (distance) C4'-P energy: -47.230
bonds (distance) P-C4' energy: -65.201
flat angles C4'-P-C4' energy: -70.226
flat angles P-C4'-P energy: -46.614
tors. eta vs tors. theta energy: -79.273
Dist. restrs. and SS energy: 2.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -956.448822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.448822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.699092 (E_RNA)
where:
Base-Base interactions energy: -680.556
where: short stacking energy: -280.377
Base-Backbone interact. energy: 0.158
local terms energy: -283.300555
where:
bonds (distance) C4'-P energy: -44.176
bonds (distance) P-C4' energy: -57.399
flat angles C4'-P-C4' energy: -67.485
flat angles P-C4'-P energy: -46.244
tors. eta vs tors. theta energy: -67.997
Dist. restrs. and SS energy: 7.250 (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: 35
Temperature: 1.250000
Total energy: -1028.453391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.453391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.638708 (E_RNA)
where:
Base-Base interactions energy: -736.705
where: short stacking energy: -294.952
Base-Backbone interact. energy: 0.734
local terms energy: -293.668332
where:
bonds (distance) C4'-P energy: -59.696
bonds (distance) P-C4' energy: -56.006
flat angles C4'-P-C4' energy: -52.334
flat angles P-C4'-P energy: -44.412
tors. eta vs tors. theta energy: -81.219
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -907.469627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.469627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.092853 (E_RNA)
where:
Base-Base interactions energy: -656.369
where: short stacking energy: -281.819
Base-Backbone interact. energy: 0.236
local terms energy: -254.960234
where:
bonds (distance) C4'-P energy: -34.901
bonds (distance) P-C4' energy: -52.804
flat angles C4'-P-C4' energy: -66.616
flat angles P-C4'-P energy: -32.982
tors. eta vs tors. theta energy: -67.657
Dist. restrs. and SS energy: 3.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -893.241496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.241496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.023755 (E_RNA)
where:
Base-Base interactions energy: -615.205
where: short stacking energy: -252.068
Base-Backbone interact. energy: 0.118
local terms energy: -283.936645
where:
bonds (distance) C4'-P energy: -60.979
bonds (distance) P-C4' energy: -47.097
flat angles C4'-P-C4' energy: -67.366
flat angles P-C4'-P energy: -46.409
tors. eta vs tors. theta energy: -62.086
Dist. restrs. and SS energy: 5.782 (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: 36
Temperature: 0.900000
Total energy: -1289.146408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.146408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.477760 (E_RNA)
where:
Base-Base interactions energy: -898.858
where: short stacking energy: -371.650
Base-Backbone interact. energy: 0.658
local terms energy: -391.277102
where:
bonds (distance) C4'-P energy: -74.310
bonds (distance) P-C4' energy: -71.384
flat angles C4'-P-C4' energy: -79.618
flat angles P-C4'-P energy: -58.959
tors. eta vs tors. theta energy: -107.005
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: 7
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -1307.078289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.078289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.993025 (E_RNA)
where:
Base-Base interactions energy: -920.360
where: short stacking energy: -367.640
Base-Backbone interact. energy: -1.538
local terms energy: -386.094852
where:
bonds (distance) C4'-P energy: -61.803
bonds (distance) P-C4' energy: -75.716
flat angles C4'-P-C4' energy: -78.992
flat angles P-C4'-P energy: -51.370
tors. eta vs tors. theta energy: -118.214
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: 3, replica: 8
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -1210.523569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.523569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.249048 (E_RNA)
where:
Base-Base interactions energy: -851.963
where: short stacking energy: -369.363
Base-Backbone interact. energy: -0.800
local terms energy: -358.485255
where:
bonds (distance) C4'-P energy: -62.351
bonds (distance) P-C4' energy: -59.847
flat angles C4'-P-C4' energy: -76.421
flat angles P-C4'-P energy: -55.671
tors. eta vs tors. theta energy: -104.195
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: 4, replica: 10
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -1193.965103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.965103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.221937 (E_RNA)
where:
Base-Base interactions energy: -827.099
where: short stacking energy: -321.777
Base-Backbone interact. energy: -0.445
local terms energy: -367.677954
where:
bonds (distance) C4'-P energy: -68.370
bonds (distance) P-C4' energy: -66.820
flat angles C4'-P-C4' energy: -77.863
flat angles P-C4'-P energy: -57.836
tors. eta vs tors. theta energy: -96.789
Dist. restrs. and SS energy: 1.257 (S_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: 36
Temperature: 1.100000
Total energy: -1129.429795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.429795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.047690 (E_RNA)
where:
Base-Base interactions energy: -809.968
where: short stacking energy: -324.836
Base-Backbone interact. energy: -1.494
local terms energy: -318.586257
where:
bonds (distance) C4'-P energy: -67.734
bonds (distance) P-C4' energy: -58.982
flat angles C4'-P-C4' energy: -66.824
flat angles P-C4'-P energy: -45.612
tors. eta vs tors. theta energy: -79.433
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: 36
Temperature: 1.150000
Total energy: -1063.488135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.488135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.804813 (E_RNA)
where:
Base-Base interactions energy: -755.261
where: short stacking energy: -323.613
Base-Backbone interact. energy: 0.173
local terms energy: -309.716934
where:
bonds (distance) C4'-P energy: -55.808
bonds (distance) P-C4' energy: -48.888
flat angles C4'-P-C4' energy: -75.257
flat angles P-C4'-P energy: -36.722
tors. eta vs tors. theta energy: -93.041
Dist. restrs. and SS energy: 1.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -1073.684222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.684222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.883019 (E_RNA)
where:
Base-Base interactions energy: -748.309
where: short stacking energy: -303.563
Base-Backbone interact. energy: -0.010
local terms energy: -326.563667
where:
bonds (distance) C4'-P energy: -63.685
bonds (distance) P-C4' energy: -65.831
flat angles C4'-P-C4' energy: -69.456
flat angles P-C4'-P energy: -44.284
tors. eta vs tors. theta energy: -83.308
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -919.850317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.850317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.644668 (E_RNA)
where:
Base-Base interactions energy: -648.316
where: short stacking energy: -264.005
Base-Backbone interact. energy: 0.541
local terms energy: -276.868937
where:
bonds (distance) C4'-P energy: -56.370
bonds (distance) P-C4' energy: -56.238
flat angles C4'-P-C4' energy: -56.478
flat angles P-C4'-P energy: -43.241
tors. eta vs tors. theta energy: -64.542
Dist. restrs. and SS energy: 4.794 (S_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: 36
Temperature: 1.300000
Total energy: -927.800193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.800193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.342144 (E_RNA)
where:
Base-Base interactions energy: -653.038
where: short stacking energy: -262.884
Base-Backbone interact. energy: 0.921
local terms energy: -280.225166
where:
bonds (distance) C4'-P energy: -43.026
bonds (distance) P-C4' energy: -58.739
flat angles C4'-P-C4' energy: -60.941
flat angles P-C4'-P energy: -44.200
tors. eta vs tors. theta energy: -73.320
Dist. restrs. and SS energy: 4.542 (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: 2
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -877.441758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.441758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.233723 (E_RNA)
where:
Base-Base interactions energy: -635.914
where: short stacking energy: -257.713
Base-Backbone interact. energy: 2.393
local terms energy: -245.712650
where:
bonds (distance) C4'-P energy: -46.673
bonds (distance) P-C4' energy: -41.637
flat angles C4'-P-C4' energy: -60.111
flat angles P-C4'-P energy: -38.469
tors. eta vs tors. theta energy: -58.823
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: 1, replica: 6
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1270.254041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.254041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.949617 (E_RNA)
where:
Base-Base interactions energy: -904.969
where: short stacking energy: -374.508
Base-Backbone interact. energy: -1.490
local terms energy: -364.490701
where:
bonds (distance) C4'-P energy: -62.707
bonds (distance) P-C4' energy: -62.712
flat angles C4'-P-C4' energy: -79.169
flat angles P-C4'-P energy: -50.497
tors. eta vs tors. theta energy: -109.406
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: 7
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -1278.969263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.969263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.333913 (E_RNA)
where:
Base-Base interactions energy: -913.477
where: short stacking energy: -376.936
Base-Backbone interact. energy: -0.600
local terms energy: -366.257712
where:
bonds (distance) C4'-P energy: -55.015
bonds (distance) P-C4' energy: -70.407
flat angles C4'-P-C4' energy: -74.387
flat angles P-C4'-P energy: -52.292
tors. eta vs tors. theta energy: -114.157
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: 3, replica: 8
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -1197.898930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.898930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.996799 (E_RNA)
where:
Base-Base interactions energy: -819.299
where: short stacking energy: -348.021
Base-Backbone interact. energy: -0.399
local terms energy: -379.299249
where:
bonds (distance) C4'-P energy: -77.178
bonds (distance) P-C4' energy: -70.033
flat angles C4'-P-C4' energy: -78.079
flat angles P-C4'-P energy: -49.895
tors. eta vs tors. theta energy: -104.113
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: 4, replica: 10
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -1184.742195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.742195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.680404 (E_RNA)
where:
Base-Base interactions energy: -833.466
where: short stacking energy: -334.284
Base-Backbone interact. energy: -1.461
local terms energy: -350.753608
where:
bonds (distance) C4'-P energy: -70.149
bonds (distance) P-C4' energy: -64.824
flat angles C4'-P-C4' energy: -72.278
flat angles P-C4'-P energy: -47.243
tors. eta vs tors. theta energy: -96.259
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: 5, replica: 9
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -1136.488828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.488828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.640843 (E_RNA)
where:
Base-Base interactions energy: -812.865
where: short stacking energy: -341.357
Base-Backbone interact. energy: -2.569
local terms energy: -324.423599
where:
bonds (distance) C4'-P energy: -54.843
bonds (distance) P-C4' energy: -56.216
flat angles C4'-P-C4' energy: -65.062
flat angles P-C4'-P energy: -46.641
tors. eta vs tors. theta energy: -101.662
Dist. restrs. and SS energy: 1.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -1090.627797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.627797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.658555 (E_RNA)
where:
Base-Base interactions energy: -779.963
where: short stacking energy: -335.211
Base-Backbone interact. energy: 0.640
local terms energy: -312.335096
where:
bonds (distance) C4'-P energy: -53.924
bonds (distance) P-C4' energy: -51.435
flat angles C4'-P-C4' energy: -72.263
flat angles P-C4'-P energy: -45.239
tors. eta vs tors. theta energy: -89.475
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: 7, replica: 1
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -1016.144137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.144137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.476799 (E_RNA)
where:
Base-Base interactions energy: -699.608
where: short stacking energy: -289.362
Base-Backbone interact. energy: -0.077
local terms energy: -318.792173
where:
bonds (distance) C4'-P energy: -45.590
bonds (distance) P-C4' energy: -69.788
flat angles C4'-P-C4' energy: -68.141
flat angles P-C4'-P energy: -47.834
tors. eta vs tors. theta energy: -87.439
Dist. restrs. and SS energy: 2.333 (S_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: 37
Temperature: 1.250000
Total energy: -952.245070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.245070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.820533 (E_RNA)
where:
Base-Base interactions energy: -665.659
where: short stacking energy: -276.197
Base-Backbone interact. energy: -0.719
local terms energy: -288.443113
where:
bonds (distance) C4'-P energy: -56.887
bonds (distance) P-C4' energy: -62.164
flat angles C4'-P-C4' energy: -57.453
flat angles P-C4'-P energy: -42.771
tors. eta vs tors. theta energy: -69.168
Dist. restrs. and SS energy: 2.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -892.440833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.440833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.684726 (E_RNA)
where:
Base-Base interactions energy: -630.974
where: short stacking energy: -267.537
Base-Backbone interact. energy: -1.497
local terms energy: -267.213698
where:
bonds (distance) C4'-P energy: -47.510
bonds (distance) P-C4' energy: -59.996
flat angles C4'-P-C4' energy: -52.064
flat angles P-C4'-P energy: -45.292
tors. eta vs tors. theta energy: -62.353
Dist. restrs. and SS energy: 7.244 (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: 37
Temperature: 1.350000
Total energy: -895.849977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.849977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.969539 (E_RNA)
where:
Base-Base interactions energy: -621.734
where: short stacking energy: -257.512
Base-Backbone interact. energy: 1.293
local terms energy: -280.528584
where:
bonds (distance) C4'-P energy: -48.970
bonds (distance) P-C4' energy: -60.656
flat angles C4'-P-C4' energy: -61.652
flat angles P-C4'-P energy: -43.749
tors. eta vs tors. theta energy: -65.502
Dist. restrs. and SS energy: 5.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1297.087584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.087584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.907963 (E_RNA)
where:
Base-Base interactions energy: -916.947
where: short stacking energy: -373.880
Base-Backbone interact. energy: 0.173
local terms energy: -381.133960
where:
bonds (distance) C4'-P energy: -69.381
bonds (distance) P-C4' energy: -71.305
flat angles C4'-P-C4' energy: -79.129
flat angles P-C4'-P energy: -52.705
tors. eta vs tors. theta energy: -108.614
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: 2, replica: 6
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -1256.071583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.071583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.207298 (E_RNA)
where:
Base-Base interactions energy: -881.005
where: short stacking energy: -383.497
Base-Backbone interact. energy: -1.336
local terms energy: -374.866729
where:
bonds (distance) C4'-P energy: -60.855
bonds (distance) P-C4' energy: -77.416
flat angles C4'-P-C4' energy: -74.218
flat angles P-C4'-P energy: -59.487
tors. eta vs tors. theta energy: -102.891
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -1213.041922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.041922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.685548 (E_RNA)
where:
Base-Base interactions energy: -855.430
where: short stacking energy: -360.137
Base-Backbone interact. energy: -0.042
local terms energy: -358.213067
where:
bonds (distance) C4'-P energy: -66.032
bonds (distance) P-C4' energy: -57.195
flat angles C4'-P-C4' energy: -77.366
flat angles P-C4'-P energy: -53.832
tors. eta vs tors. theta energy: -103.787
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: 4, replica: 8
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -1183.612602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.612602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.692838 (E_RNA)
where:
Base-Base interactions energy: -841.559
where: short stacking energy: -356.793
Base-Backbone interact. energy: 1.262
local terms energy: -344.395547
where:
bonds (distance) C4'-P energy: -57.262
bonds (distance) P-C4' energy: -67.110
flat angles C4'-P-C4' energy: -67.699
flat angles P-C4'-P energy: -55.904
tors. eta vs tors. theta energy: -96.421
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: 5, replica: 5
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -1101.411433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.411433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.799860 (E_RNA)
where:
Base-Base interactions energy: -773.047
where: short stacking energy: -334.378
Base-Backbone interact. energy: -0.322
local terms energy: -330.431123
where:
bonds (distance) C4'-P energy: -55.236
bonds (distance) P-C4' energy: -58.323
flat angles C4'-P-C4' energy: -66.743
flat angles P-C4'-P energy: -57.968
tors. eta vs tors. theta energy: -92.162
Dist. restrs. and SS energy: 2.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -1138.395715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.395715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.628446 (E_RNA)
where:
Base-Base interactions energy: -819.499
where: short stacking energy: -330.115
Base-Backbone interact. energy: -0.787
local terms energy: -319.988386
where:
bonds (distance) C4'-P energy: -47.412
bonds (distance) P-C4' energy: -51.665
flat angles C4'-P-C4' energy: -76.332
flat angles P-C4'-P energy: -46.432
tors. eta vs tors. theta energy: -98.148
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -974.055515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.055515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.240521 (E_RNA)
where:
Base-Base interactions energy: -725.274
where: short stacking energy: -287.667
Base-Backbone interact. energy: 5.086
local terms energy: -260.053004
where:
bonds (distance) C4'-P energy: -56.238
bonds (distance) P-C4' energy: -38.494
flat angles C4'-P-C4' energy: -57.085
flat angles P-C4'-P energy: -35.461
tors. eta vs tors. theta energy: -72.775
Dist. restrs. and SS energy: 6.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -1002.129728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.129728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.905624 (E_RNA)
where:
Base-Base interactions energy: -700.884
where: short stacking energy: -280.989
Base-Backbone interact. energy: 0.330
local terms energy: -304.351905
where:
bonds (distance) C4'-P energy: -53.485
bonds (distance) P-C4' energy: -68.819
flat angles C4'-P-C4' energy: -64.062
flat angles P-C4'-P energy: -47.195
tors. eta vs tors. theta energy: -70.791
Dist. restrs. and SS energy: 2.776 (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: 38
Temperature: 1.300000
Total energy: -920.742546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.742546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.179479 (E_RNA)
where:
Base-Base interactions energy: -650.521
where: short stacking energy: -246.919
Base-Backbone interact. energy: 0.251
local terms energy: -274.908795
where:
bonds (distance) C4'-P energy: -59.477
bonds (distance) P-C4' energy: -52.684
flat angles C4'-P-C4' energy: -59.032
flat angles P-C4'-P energy: -37.941
tors. eta vs tors. theta energy: -65.775
Dist. restrs. and SS energy: 4.437 (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: 3
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -869.056916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.056916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.376370 (E_RNA)
where:
Base-Base interactions energy: -620.018
where: short stacking energy: -254.599
Base-Backbone interact. energy: -0.994
local terms energy: -259.364719
where:
bonds (distance) C4'-P energy: -48.532
bonds (distance) P-C4' energy: -47.746
flat angles C4'-P-C4' energy: -62.675
flat angles P-C4'-P energy: -36.063
tors. eta vs tors. theta energy: -64.348
Dist. restrs. and SS energy: 11.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -1288.664441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.664441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.003415 (E_RNA)
where:
Base-Base interactions energy: -919.309
where: short stacking energy: -376.776
Base-Backbone interact. energy: 1.046
local terms energy: -371.740615
where:
bonds (distance) C4'-P energy: -62.503
bonds (distance) P-C4' energy: -78.260
flat angles C4'-P-C4' energy: -73.493
flat angles P-C4'-P energy: -53.401
tors. eta vs tors. theta energy: -104.084
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: 2, replica: 6
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -1245.083867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.083867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.842168 (E_RNA)
where:
Base-Base interactions energy: -882.701
where: short stacking energy: -376.267
Base-Backbone interact. energy: -0.412
local terms energy: -363.728950
where:
bonds (distance) C4'-P energy: -69.576
bonds (distance) P-C4' energy: -66.730
flat angles C4'-P-C4' energy: -70.670
flat angles P-C4'-P energy: -51.546
tors. eta vs tors. theta energy: -105.207
Dist. restrs. and SS energy: 1.758 (S_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: 39
Temperature: 1.000000
Total energy: -1214.105096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.105096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.238224 (E_RNA)
where:
Base-Base interactions energy: -870.819
where: short stacking energy: -358.244
Base-Backbone interact. energy: -0.599
local terms energy: -343.820811
where:
bonds (distance) C4'-P energy: -66.920
bonds (distance) P-C4' energy: -48.058
flat angles C4'-P-C4' energy: -77.848
flat angles P-C4'-P energy: -51.976
tors. eta vs tors. theta energy: -99.019
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: 4, replica: 8
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -1172.705034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.705034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.982453 (E_RNA)
where:
Base-Base interactions energy: -836.370
where: short stacking energy: -336.594
Base-Backbone interact. energy: -0.258
local terms energy: -337.354286
where:
bonds (distance) C4'-P energy: -55.052
bonds (distance) P-C4' energy: -68.599
flat angles C4'-P-C4' energy: -71.572
flat angles P-C4'-P energy: -47.441
tors. eta vs tors. theta energy: -94.691
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: 5, replica: 5
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -1149.886314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.886314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.429391 (E_RNA)
where:
Base-Base interactions energy: -830.112
where: short stacking energy: -347.969
Base-Backbone interact. energy: -2.728
local terms energy: -317.588528
where:
bonds (distance) C4'-P energy: -57.344
bonds (distance) P-C4' energy: -58.875
flat angles C4'-P-C4' energy: -69.759
flat angles P-C4'-P energy: -36.168
tors. eta vs tors. theta energy: -95.443
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -1126.276864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.276864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.845430 (E_RNA)
where:
Base-Base interactions energy: -786.971
where: short stacking energy: -333.693
Base-Backbone interact. energy: -0.257
local terms energy: -340.616628
where:
bonds (distance) C4'-P energy: -54.744
bonds (distance) P-C4' energy: -60.375
flat angles C4'-P-C4' energy: -79.580
flat angles P-C4'-P energy: -54.182
tors. eta vs tors. theta energy: -91.736
Dist. restrs. and SS energy: 1.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -973.093826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.093826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.635182 (E_RNA)
where:
Base-Base interactions energy: -698.286
where: short stacking energy: -311.859
Base-Backbone interact. energy: -0.970
local terms energy: -280.378955
where:
bonds (distance) C4'-P energy: -62.483
bonds (distance) P-C4' energy: -39.850
flat angles C4'-P-C4' energy: -63.453
flat angles P-C4'-P energy: -39.872
tors. eta vs tors. theta energy: -74.722
Dist. restrs. and SS energy: 6.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -968.094432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.094432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.285520 (E_RNA)
where:
Base-Base interactions energy: -682.968
where: short stacking energy: -281.904
Base-Backbone interact. energy: 2.257
local terms energy: -289.573946
where:
bonds (distance) C4'-P energy: -50.869
bonds (distance) P-C4' energy: -67.297
flat angles C4'-P-C4' energy: -52.975
flat angles P-C4'-P energy: -46.438
tors. eta vs tors. theta energy: -71.995
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -948.086044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.086044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.322202 (E_RNA)
where:
Base-Base interactions energy: -704.571
where: short stacking energy: -287.424
Base-Backbone interact. energy: -0.964
local terms energy: -245.786882
where:
bonds (distance) C4'-P energy: -46.197
bonds (distance) P-C4' energy: -50.345
flat angles C4'-P-C4' energy: -54.328
flat angles P-C4'-P energy: -30.456
tors. eta vs tors. theta energy: -64.461
Dist. restrs. and SS energy: 3.236 (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: 3
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -857.904367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.904367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.839561 (E_RNA)
where:
Base-Base interactions energy: -592.631
where: short stacking energy: -241.308
Base-Backbone interact. energy: -0.283
local terms energy: -274.925369
where:
bonds (distance) C4'-P energy: -46.458
bonds (distance) P-C4' energy: -56.802
flat angles C4'-P-C4' energy: -62.845
flat angles P-C4'-P energy: -44.182
tors. eta vs tors. theta energy: -64.640
Dist. restrs. and SS energy: 9.935 (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: 7
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1307.911240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.911240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.009659 (E_RNA)
where:
Base-Base interactions energy: -926.755
where: short stacking energy: -377.902
Base-Backbone interact. energy: -1.118
local terms energy: -381.136777
where:
bonds (distance) C4'-P energy: -56.523
bonds (distance) P-C4' energy: -73.979
flat angles C4'-P-C4' energy: -85.215
flat angles P-C4'-P energy: -52.656
tors. eta vs tors. theta energy: -112.764
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: 6
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -1261.341167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.341167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.665132 (E_RNA)
where:
Base-Base interactions energy: -901.186
where: short stacking energy: -385.033
Base-Backbone interact. energy: -0.270
local terms energy: -360.208784
where:
bonds (distance) C4'-P energy: -58.460
bonds (distance) P-C4' energy: -69.722
flat angles C4'-P-C4' energy: -78.152
flat angles P-C4'-P energy: -49.613
tors. eta vs tors. theta energy: -104.262
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -1234.114730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.114730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.779778 (E_RNA)
where:
Base-Base interactions energy: -868.887
where: short stacking energy: -357.812
Base-Backbone interact. energy: 1.086
local terms energy: -367.979336
where:
bonds (distance) C4'-P energy: -66.910
bonds (distance) P-C4' energy: -58.565
flat angles C4'-P-C4' energy: -74.603
flat angles P-C4'-P energy: -57.608
tors. eta vs tors. theta energy: -110.293
Dist. restrs. and SS energy: 1.665 (S_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: 40
Temperature: 1.050000
Total energy: -1167.868528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.868528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.646033 (E_RNA)
where:
Base-Base interactions energy: -841.177
where: short stacking energy: -366.044
Base-Backbone interact. energy: -0.994
local terms energy: -326.475088
where:
bonds (distance) C4'-P energy: -38.760
bonds (distance) P-C4' energy: -60.000
flat angles C4'-P-C4' energy: -74.490
flat angles P-C4'-P energy: -52.577
tors. eta vs tors. theta energy: -100.648
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: 5, replica: 5
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -1173.567383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.567383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.711031 (E_RNA)
where:
Base-Base interactions energy: -841.442
where: short stacking energy: -347.426
Base-Backbone interact. energy: -0.145
local terms energy: -333.123455
where:
bonds (distance) C4'-P energy: -60.707
bonds (distance) P-C4' energy: -54.155
flat angles C4'-P-C4' energy: -65.852
flat angles P-C4'-P energy: -51.072
tors. eta vs tors. theta energy: -101.337
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -1118.012752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.012752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.984552 (E_RNA)
where:
Base-Base interactions energy: -800.255
where: short stacking energy: -335.047
Base-Backbone interact. energy: -1.281
local terms energy: -318.448238
where:
bonds (distance) C4'-P energy: -63.140
bonds (distance) P-C4' energy: -55.272
flat angles C4'-P-C4' energy: -69.272
flat angles P-C4'-P energy: -45.601
tors. eta vs tors. theta energy: -85.163
Dist. restrs. and SS energy: 1.972 (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: 1
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -1017.829705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.829705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.029270 (E_RNA)
where:
Base-Base interactions energy: -716.113
where: short stacking energy: -296.124
Base-Backbone interact. energy: -0.929
local terms energy: -302.987255
where:
bonds (distance) C4'-P energy: -57.269
bonds (distance) P-C4' energy: -62.362
flat angles C4'-P-C4' energy: -64.952
flat angles P-C4'-P energy: -39.754
tors. eta vs tors. theta energy: -78.650
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -939.767285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.767285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.101179 (E_RNA)
where:
Base-Base interactions energy: -653.734
where: short stacking energy: -266.499
Base-Backbone interact. energy: -0.597
local terms energy: -289.769847
where:
bonds (distance) C4'-P energy: -59.297
bonds (distance) P-C4' energy: -61.835
flat angles C4'-P-C4' energy: -62.016
flat angles P-C4'-P energy: -36.656
tors. eta vs tors. theta energy: -69.966
Dist. restrs. and SS energy: 4.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -943.273900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.273900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.402571 (E_RNA)
where:
Base-Base interactions energy: -656.282
where: short stacking energy: -272.819
Base-Backbone interact. energy: 0.026
local terms energy: -293.146773
where:
bonds (distance) C4'-P energy: -56.407
bonds (distance) P-C4' energy: -57.172
flat angles C4'-P-C4' energy: -66.729
flat angles P-C4'-P energy: -40.804
tors. eta vs tors. theta energy: -72.034
Dist. restrs. and SS energy: 6.129 (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: 3
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -822.117481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.117481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.761191 (E_RNA)
where:
Base-Base interactions energy: -600.644
where: short stacking energy: -239.725
Base-Backbone interact. energy: -1.410
local terms energy: -223.706846
where:
bonds (distance) C4'-P energy: -43.167
bonds (distance) P-C4' energy: -57.347
flat angles C4'-P-C4' energy: -46.025
flat angles P-C4'-P energy: -19.739
tors. eta vs tors. theta energy: -57.428
Dist. restrs. and SS energy: 3.644 (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: 7
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1303.601796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.601796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.050704 (E_RNA)
where:
Base-Base interactions energy: -904.710
where: short stacking energy: -372.790
Base-Backbone interact. energy: -1.241
local terms energy: -399.099514
where:
bonds (distance) C4'-P energy: -68.268
bonds (distance) P-C4' energy: -74.340
flat angles C4'-P-C4' energy: -83.733
flat angles P-C4'-P energy: -56.987
tors. eta vs tors. theta energy: -115.771
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: 2, replica: 10
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -1267.290061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.290061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.533300 (E_RNA)
where:
Base-Base interactions energy: -897.883
where: short stacking energy: -378.292
Base-Backbone interact. energy: -1.255
local terms energy: -368.394757
where:
bonds (distance) C4'-P energy: -70.178
bonds (distance) P-C4' energy: -64.779
flat angles C4'-P-C4' energy: -78.515
flat angles P-C4'-P energy: -51.594
tors. eta vs tors. theta energy: -103.328
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -1217.490337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.490337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.444260 (E_RNA)
where:
Base-Base interactions energy: -861.511
where: short stacking energy: -365.631
Base-Backbone interact. energy: -0.434
local terms energy: -356.499412
where:
bonds (distance) C4'-P energy: -69.368
bonds (distance) P-C4' energy: -62.359
flat angles C4'-P-C4' energy: -66.206
flat angles P-C4'-P energy: -51.398
tors. eta vs tors. theta energy: -107.169
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: 4, replica: 5
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -1204.085633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.085633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.603663 (E_RNA)
where:
Base-Base interactions energy: -854.442
where: short stacking energy: -344.934
Base-Backbone interact. energy: 4.290
local terms energy: -355.846539
where:
bonds (distance) C4'-P energy: -61.134
bonds (distance) P-C4' energy: -75.036
flat angles C4'-P-C4' energy: -71.188
flat angles P-C4'-P energy: -49.857
tors. eta vs tors. theta energy: -98.630
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -1144.414997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.414997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.265582 (E_RNA)
where:
Base-Base interactions energy: -810.152
where: short stacking energy: -329.853
Base-Backbone interact. energy: -0.684
local terms energy: -334.429669
where:
bonds (distance) C4'-P energy: -66.541
bonds (distance) P-C4' energy: -63.063
flat angles C4'-P-C4' energy: -70.201
flat angles P-C4'-P energy: -49.520
tors. eta vs tors. theta energy: -85.105
Dist. restrs. and SS energy: 0.851 (S_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: 41
Temperature: 1.150000
Total energy: -1101.392041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.392041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.431517 (E_RNA)
where:
Base-Base interactions energy: -781.132
where: short stacking energy: -319.288
Base-Backbone interact. energy: -0.762
local terms energy: -321.537651
where:
bonds (distance) C4'-P energy: -54.818
bonds (distance) P-C4' energy: -51.581
flat angles C4'-P-C4' energy: -71.322
flat angles P-C4'-P energy: -46.953
tors. eta vs tors. theta energy: -96.865
Dist. restrs. and SS energy: 2.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -1013.903124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.903124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.578968 (E_RNA)
where:
Base-Base interactions energy: -707.444
where: short stacking energy: -289.433
Base-Backbone interact. energy: -1.119
local terms energy: -309.016767
where:
bonds (distance) C4'-P energy: -63.373
bonds (distance) P-C4' energy: -54.258
flat angles C4'-P-C4' energy: -69.198
flat angles P-C4'-P energy: -42.299
tors. eta vs tors. theta energy: -79.889
Dist. restrs. and SS energy: 3.676 (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: 4
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -937.177861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.177861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.225316 (E_RNA)
where:
Base-Base interactions energy: -675.320
where: short stacking energy: -281.002
Base-Backbone interact. energy: -1.499
local terms energy: -266.406477
where:
bonds (distance) C4'-P energy: -49.920
bonds (distance) P-C4' energy: -56.320
flat angles C4'-P-C4' energy: -52.415
flat angles P-C4'-P energy: -37.963
tors. eta vs tors. theta energy: -69.789
Dist. restrs. and SS energy: 6.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -914.935943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.935943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.777324 (E_RNA)
where:
Base-Base interactions energy: -649.493
where: short stacking energy: -260.321
Base-Backbone interact. energy: 0.221
local terms energy: -268.505104
where:
bonds (distance) C4'-P energy: -69.235
bonds (distance) P-C4' energy: -43.246
flat angles C4'-P-C4' energy: -67.153
flat angles P-C4'-P energy: -29.178
tors. eta vs tors. theta energy: -59.694
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -858.585664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.585664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.095322 (E_RNA)
where:
Base-Base interactions energy: -603.428
where: short stacking energy: -236.991
Base-Backbone interact. energy: -1.165
local terms energy: -260.502558
where:
bonds (distance) C4'-P energy: -59.946
bonds (distance) P-C4' energy: -56.681
flat angles C4'-P-C4' energy: -61.028
flat angles P-C4'-P energy: -33.922
tors. eta vs tors. theta energy: -48.925
Dist. restrs. and SS energy: 6.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -1291.495666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.495666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.235377 (E_RNA)
where:
Base-Base interactions energy: -912.088
where: short stacking energy: -393.893
Base-Backbone interact. energy: -0.338
local terms energy: -379.808911
where:
bonds (distance) C4'-P energy: -57.643
bonds (distance) P-C4' energy: -71.387
flat angles C4'-P-C4' energy: -81.864
flat angles P-C4'-P energy: -54.775
tors. eta vs tors. theta energy: -114.139
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: 2, replica: 7
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -1268.352513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.352513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.887472 (E_RNA)
where:
Base-Base interactions energy: -913.518
where: short stacking energy: -375.840
Base-Backbone interact. energy: -1.498
local terms energy: -353.871864
where:
bonds (distance) C4'-P energy: -65.189
bonds (distance) P-C4' energy: -61.694
flat angles C4'-P-C4' energy: -71.919
flat angles P-C4'-P energy: -48.503
tors. eta vs tors. theta energy: -106.567
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: 3, replica: 5
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -1219.862554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.862554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.554567 (E_RNA)
where:
Base-Base interactions energy: -868.687
where: short stacking energy: -361.000
Base-Backbone interact. energy: -0.901
local terms energy: -351.966848
where:
bonds (distance) C4'-P energy: -72.016
bonds (distance) P-C4' energy: -68.646
flat angles C4'-P-C4' energy: -66.476
flat angles P-C4'-P energy: -46.992
tors. eta vs tors. theta energy: -97.837
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -1193.750213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.750213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.228300 (E_RNA)
where:
Base-Base interactions energy: -842.222
where: short stacking energy: -352.690
Base-Backbone interact. energy: 0.866
local terms energy: -353.872491
where:
bonds (distance) C4'-P energy: -67.050
bonds (distance) P-C4' energy: -68.535
flat angles C4'-P-C4' energy: -75.789
flat angles P-C4'-P energy: -48.334
tors. eta vs tors. theta energy: -94.164
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -1129.706953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.706953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.825426 (E_RNA)
where:
Base-Base interactions energy: -808.399
where: short stacking energy: -354.184
Base-Backbone interact. energy: -0.004
local terms energy: -322.422613
where:
bonds (distance) C4'-P energy: -52.628
bonds (distance) P-C4' energy: -59.075
flat angles C4'-P-C4' energy: -69.103
flat angles P-C4'-P energy: -40.792
tors. eta vs tors. theta energy: -100.825
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -1091.705754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.705754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.253604 (E_RNA)
where:
Base-Base interactions energy: -786.409
where: short stacking energy: -331.973
Base-Backbone interact. energy: -1.336
local terms energy: -305.568885
where:
bonds (distance) C4'-P energy: -53.096
bonds (distance) P-C4' energy: -44.602
flat angles C4'-P-C4' energy: -66.671
flat angles P-C4'-P energy: -49.053
tors. eta vs tors. theta energy: -92.148
Dist. restrs. and SS energy: 1.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -1056.865848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.865848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.641172 (E_RNA)
where:
Base-Base interactions energy: -752.322
where: short stacking energy: -318.131
Base-Backbone interact. energy: -0.440
local terms energy: -306.879247
where:
bonds (distance) C4'-P energy: -69.149
bonds (distance) P-C4' energy: -44.413
flat angles C4'-P-C4' energy: -61.217
flat angles P-C4'-P energy: -46.142
tors. eta vs tors. theta energy: -85.959
Dist. restrs. and SS energy: 2.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -972.685677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.685677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.125928 (E_RNA)
where:
Base-Base interactions energy: -681.392
where: short stacking energy: -275.188
Base-Backbone interact. energy: 0.096
local terms energy: -294.830437
where:
bonds (distance) C4'-P energy: -54.623
bonds (distance) P-C4' energy: -57.847
flat angles C4'-P-C4' energy: -64.770
flat angles P-C4'-P energy: -46.273
tors. eta vs tors. theta energy: -71.318
Dist. restrs. and SS energy: 3.440 (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: 3
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -917.891602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.891602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.074630 (E_RNA)
where:
Base-Base interactions energy: -633.589
where: short stacking energy: -252.589
Base-Backbone interact. energy: 0.975
local terms energy: -289.460774
where:
bonds (distance) C4'-P energy: -54.979
bonds (distance) P-C4' energy: -68.275
flat angles C4'-P-C4' energy: -59.766
flat angles P-C4'-P energy: -44.912
tors. eta vs tors. theta energy: -61.530
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: 10, replica: 2
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -879.376826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.376826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.147612 (E_RNA)
where:
Base-Base interactions energy: -641.028
where: short stacking energy: -251.781
Base-Backbone interact. energy: 2.070
local terms energy: -248.189701
where:
bonds (distance) C4'-P energy: -52.508
bonds (distance) P-C4' energy: -54.606
flat angles C4'-P-C4' energy: -59.948
flat angles P-C4'-P energy: -24.100
tors. eta vs tors. theta energy: -57.028
Dist. restrs. and SS energy: 7.771 (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: 10
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1293.489748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.489748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.229658 (E_RNA)
where:
Base-Base interactions energy: -899.507
where: short stacking energy: -392.970
Base-Backbone interact. energy: 1.687
local terms energy: -396.409809
where:
bonds (distance) C4'-P energy: -69.546
bonds (distance) P-C4' energy: -77.853
flat angles C4'-P-C4' energy: -73.424
flat angles P-C4'-P energy: -59.158
tors. eta vs tors. theta energy: -116.429
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: 2, replica: 5
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -1252.440591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.440591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.484340 (E_RNA)
where:
Base-Base interactions energy: -898.371
where: short stacking energy: -368.570
Base-Backbone interact. energy: -0.705
local terms energy: -354.408079
where:
bonds (distance) C4'-P energy: -63.668
bonds (distance) P-C4' energy: -65.399
flat angles C4'-P-C4' energy: -68.773
flat angles P-C4'-P energy: -49.954
tors. eta vs tors. theta energy: -106.613
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: 7
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -1249.840035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.840035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.705095 (E_RNA)
where:
Base-Base interactions energy: -884.758
where: short stacking energy: -363.349
Base-Backbone interact. energy: -0.431
local terms energy: -365.516000
where:
bonds (distance) C4'-P energy: -57.665
bonds (distance) P-C4' energy: -64.951
flat angles C4'-P-C4' energy: -79.223
flat angles P-C4'-P energy: -54.453
tors. eta vs tors. theta energy: -109.224
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: 4, replica: 6
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -1175.883823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.883823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.817635 (E_RNA)
where:
Base-Base interactions energy: -828.688
where: short stacking energy: -346.264
Base-Backbone interact. energy: -1.056
local terms energy: -347.074091
where:
bonds (distance) C4'-P energy: -59.997
bonds (distance) P-C4' energy: -59.510
flat angles C4'-P-C4' energy: -73.003
flat angles P-C4'-P energy: -50.987
tors. eta vs tors. theta energy: -103.577
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: 5, replica: 8
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -1162.884296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.884296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.911768 (E_RNA)
where:
Base-Base interactions energy: -805.697
where: short stacking energy: -337.178
Base-Backbone interact. energy: -0.978
local terms energy: -358.236829
where:
bonds (distance) C4'-P energy: -67.160
bonds (distance) P-C4' energy: -65.462
flat angles C4'-P-C4' energy: -78.093
flat angles P-C4'-P energy: -48.489
tors. eta vs tors. theta energy: -99.033
Dist. restrs. and SS energy: 2.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -1069.842727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.842727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.905422 (E_RNA)
where:
Base-Base interactions energy: -764.020
where: short stacking energy: -317.939
Base-Backbone interact. energy: 0.788
local terms energy: -308.674052
where:
bonds (distance) C4'-P energy: -53.213
bonds (distance) P-C4' energy: -64.055
flat angles C4'-P-C4' energy: -67.681
flat angles P-C4'-P energy: -42.521
tors. eta vs tors. theta energy: -81.204
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -994.322313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.322313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.365238 (E_RNA)
where:
Base-Base interactions energy: -696.541
where: short stacking energy: -280.650
Base-Backbone interact. energy: -0.449
local terms energy: -300.375459
where:
bonds (distance) C4'-P energy: -57.461
bonds (distance) P-C4' energy: -63.358
flat angles C4'-P-C4' energy: -56.105
flat angles P-C4'-P energy: -43.639
tors. eta vs tors. theta energy: -79.813
Dist. restrs. and SS energy: 3.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -1001.015318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.015318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.529297 (E_RNA)
where:
Base-Base interactions energy: -711.718
where: short stacking energy: -287.315
Base-Backbone interact. energy: -1.710
local terms energy: -289.101817
where:
bonds (distance) C4'-P energy: -54.730
bonds (distance) P-C4' energy: -59.092
flat angles C4'-P-C4' energy: -57.353
flat angles P-C4'-P energy: -43.854
tors. eta vs tors. theta energy: -74.073
Dist. restrs. and SS energy: 1.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -912.509380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.509380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.098577 (E_RNA)
where:
Base-Base interactions energy: -631.875
where: short stacking energy: -255.013
Base-Backbone interact. energy: -1.609
local terms energy: -283.614320
where:
bonds (distance) C4'-P energy: -56.201
bonds (distance) P-C4' energy: -69.574
flat angles C4'-P-C4' energy: -60.146
flat angles P-C4'-P energy: -31.196
tors. eta vs tors. theta energy: -66.497
Dist. restrs. and SS energy: 4.589 (S_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: 43
Temperature: 1.350000
Total energy: -892.525544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.525544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.415321 (E_RNA)
where:
Base-Base interactions energy: -617.475
where: short stacking energy: -248.896
Base-Backbone interact. energy: -0.742
local terms energy: -278.198910
where:
bonds (distance) C4'-P energy: -46.062
bonds (distance) P-C4' energy: -54.047
flat angles C4'-P-C4' energy: -69.641
flat angles P-C4'-P energy: -35.373
tors. eta vs tors. theta energy: -73.076
Dist. restrs. and SS energy: 3.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -1277.853035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.853035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.118806 (E_RNA)
where:
Base-Base interactions energy: -900.617
where: short stacking energy: -371.324
Base-Backbone interact. energy: -0.875
local terms energy: -376.627466
where:
bonds (distance) C4'-P energy: -71.428
bonds (distance) P-C4' energy: -65.583
flat angles C4'-P-C4' energy: -78.984
flat angles P-C4'-P energy: -54.711
tors. eta vs tors. theta energy: -105.921
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: 44
Temperature: 0.950000
Total energy: -1275.540107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.540107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.330789 (E_RNA)
where:
Base-Base interactions energy: -897.515
where: short stacking energy: -371.604
Base-Backbone interact. energy: -1.160
local terms energy: -377.656152
where:
bonds (distance) C4'-P energy: -72.988
bonds (distance) P-C4' energy: -66.510
flat angles C4'-P-C4' energy: -77.448
flat angles P-C4'-P energy: -49.898
tors. eta vs tors. theta energy: -110.813
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: 3, replica: 7
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -1260.128074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.128074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.504445 (E_RNA)
where:
Base-Base interactions energy: -896.901
where: short stacking energy: -359.434
Base-Backbone interact. energy: 0.334
local terms energy: -364.937089
where:
bonds (distance) C4'-P energy: -66.822
bonds (distance) P-C4' energy: -70.594
flat angles C4'-P-C4' energy: -71.584
flat angles P-C4'-P energy: -47.771
tors. eta vs tors. theta energy: -108.167
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: 4, replica: 6
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -1203.984794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.984794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.999036 (E_RNA)
where:
Base-Base interactions energy: -850.072
where: short stacking energy: -363.541
Base-Backbone interact. energy: -0.267
local terms energy: -354.659856
where:
bonds (distance) C4'-P energy: -62.807
bonds (distance) P-C4' energy: -62.589
flat angles C4'-P-C4' energy: -77.446
flat angles P-C4'-P energy: -54.569
tors. eta vs tors. theta energy: -97.249
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -1140.426736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.426736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.561250 (E_RNA)
where:
Base-Base interactions energy: -801.972
where: short stacking energy: -344.397
Base-Backbone interact. energy: 0.821
local terms energy: -340.410383
where:
bonds (distance) C4'-P energy: -58.394
bonds (distance) P-C4' energy: -63.692
flat angles C4'-P-C4' energy: -67.943
flat angles P-C4'-P energy: -55.741
tors. eta vs tors. theta energy: -94.641
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -1093.688313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.688313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.318093 (E_RNA)
where:
Base-Base interactions energy: -781.550
where: short stacking energy: -321.188
Base-Backbone interact. energy: 0.385
local terms energy: -313.152899
where:
bonds (distance) C4'-P energy: -46.636
bonds (distance) P-C4' energy: -58.518
flat angles C4'-P-C4' energy: -71.390
flat angles P-C4'-P energy: -43.891
tors. eta vs tors. theta energy: -92.718
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: 4
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -1030.100026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.100026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.807820 (E_RNA)
where:
Base-Base interactions energy: -728.117
where: short stacking energy: -299.972
Base-Backbone interact. energy: -0.716
local terms energy: -303.974172
where:
bonds (distance) C4'-P energy: -60.265
bonds (distance) P-C4' energy: -57.238
flat angles C4'-P-C4' energy: -61.389
flat angles P-C4'-P energy: -46.697
tors. eta vs tors. theta energy: -78.386
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: 8, replica: 1
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -976.202256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.202256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.914965 (E_RNA)
where:
Base-Base interactions energy: -668.821
where: short stacking energy: -277.700
Base-Backbone interact. energy: 0.977
local terms energy: -312.071304
where:
bonds (distance) C4'-P energy: -69.018
bonds (distance) P-C4' energy: -61.060
flat angles C4'-P-C4' energy: -66.402
flat angles P-C4'-P energy: -43.063
tors. eta vs tors. theta energy: -72.528
Dist. restrs. and SS energy: 3.713 (S_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: 44
Temperature: 1.300000
Total energy: -904.652400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.652400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.995280 (E_RNA)
where:
Base-Base interactions energy: -646.390
where: short stacking energy: -276.838
Base-Backbone interact. energy: -0.222
local terms energy: -264.383138
where:
bonds (distance) C4'-P energy: -38.085
bonds (distance) P-C4' energy: -59.796
flat angles C4'-P-C4' energy: -53.811
flat angles P-C4'-P energy: -42.303
tors. eta vs tors. theta energy: -70.389
Dist. restrs. and SS energy: 6.343 (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: 2
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -919.643645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.643645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.448868 (E_RNA)
where:
Base-Base interactions energy: -664.672
where: short stacking energy: -266.509
Base-Backbone interact. energy: 0.260
local terms energy: -261.036843
where:
bonds (distance) C4'-P energy: -38.942
bonds (distance) P-C4' energy: -60.430
flat angles C4'-P-C4' energy: -53.579
flat angles P-C4'-P energy: -43.976
tors. eta vs tors. theta energy: -64.110
Dist. restrs. and SS energy: 5.805 (S_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: 45
Temperature: 0.900000
Total energy: -1278.281978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.281978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.124676 (E_RNA)
where:
Base-Base interactions energy: -894.386
where: short stacking energy: -371.496
Base-Backbone interact. energy: -0.255
local terms energy: -384.483937
where:
bonds (distance) C4'-P energy: -69.201
bonds (distance) P-C4' energy: -64.047
flat angles C4'-P-C4' energy: -79.149
flat angles P-C4'-P energy: -59.328
tors. eta vs tors. theta energy: -112.759
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: 2, replica: 5
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -1264.853489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.853489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.873986 (E_RNA)
where:
Base-Base interactions energy: -898.967
where: short stacking energy: -377.118
Base-Backbone interact. energy: -0.598
local terms energy: -367.010139
where:
bonds (distance) C4'-P energy: -66.331
bonds (distance) P-C4' energy: -73.016
flat angles C4'-P-C4' energy: -76.808
flat angles P-C4'-P energy: -43.621
tors. eta vs tors. theta energy: -107.234
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -1240.233795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.233795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.490039 (E_RNA)
where:
Base-Base interactions energy: -864.229
where: short stacking energy: -349.423
Base-Backbone interact. energy: -0.514
local terms energy: -376.746883
where:
bonds (distance) C4'-P energy: -70.782
bonds (distance) P-C4' energy: -69.792
flat angles C4'-P-C4' energy: -80.739
flat angles P-C4'-P energy: -52.492
tors. eta vs tors. theta energy: -102.941
Dist. restrs. and SS energy: 1.256 (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: 6
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -1180.647281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.647281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.744165 (E_RNA)
where:
Base-Base interactions energy: -845.840
where: short stacking energy: -360.174
Base-Backbone interact. energy: -0.918
local terms energy: -334.985420
where:
bonds (distance) C4'-P energy: -63.010
bonds (distance) P-C4' energy: -54.918
flat angles C4'-P-C4' energy: -66.359
flat angles P-C4'-P energy: -49.691
tors. eta vs tors. theta energy: -101.007
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: 5, replica: 8
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -1121.331214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.331214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.735875 (E_RNA)
where:
Base-Base interactions energy: -793.318
where: short stacking energy: -334.064
Base-Backbone interact. energy: -0.628
local terms energy: -327.790076
where:
bonds (distance) C4'-P energy: -67.406
bonds (distance) P-C4' energy: -51.844
flat angles C4'-P-C4' energy: -65.591
flat angles P-C4'-P energy: -44.961
tors. eta vs tors. theta energy: -97.988
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -1095.851991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.851991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.938785 (E_RNA)
where:
Base-Base interactions energy: -772.615
where: short stacking energy: -321.187
Base-Backbone interact. energy: -0.869
local terms energy: -323.454822
where:
bonds (distance) C4'-P energy: -55.072
bonds (distance) P-C4' energy: -72.553
flat angles C4'-P-C4' energy: -63.367
flat angles P-C4'-P energy: -44.454
tors. eta vs tors. theta energy: -88.008
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: 7, replica: 4
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -1019.268980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.268980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.493833 (E_RNA)
where:
Base-Base interactions energy: -726.529
where: short stacking energy: -308.477
Base-Backbone interact. energy: 1.564
local terms energy: -297.528682
where:
bonds (distance) C4'-P energy: -60.757
bonds (distance) P-C4' energy: -50.743
flat angles C4'-P-C4' energy: -59.062
flat angles P-C4'-P energy: -44.823
tors. eta vs tors. theta energy: -82.143
Dist. restrs. and SS energy: 3.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -985.360697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.360697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.683896 (E_RNA)
where:
Base-Base interactions energy: -707.458
where: short stacking energy: -283.872
Base-Backbone interact. energy: -0.541
local terms energy: -278.684679
where:
bonds (distance) C4'-P energy: -46.825
bonds (distance) P-C4' energy: -56.384
flat angles C4'-P-C4' energy: -65.209
flat angles P-C4'-P energy: -40.438
tors. eta vs tors. theta energy: -69.828
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: 9, replica: 3
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -888.415199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.415199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.292671 (E_RNA)
where:
Base-Base interactions energy: -627.627
where: short stacking energy: -247.593
Base-Backbone interact. energy: 1.561
local terms energy: -267.226207
where:
bonds (distance) C4'-P energy: -47.308
bonds (distance) P-C4' energy: -44.803
flat angles C4'-P-C4' energy: -69.434
flat angles P-C4'-P energy: -41.566
tors. eta vs tors. theta energy: -64.115
Dist. restrs. and SS energy: 4.877 (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: 2
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -911.110616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.110616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.503921 (E_RNA)
where:
Base-Base interactions energy: -638.645
where: short stacking energy: -261.723
Base-Backbone interact. energy: -0.086
local terms energy: -275.772503
where:
bonds (distance) C4'-P energy: -64.833
bonds (distance) P-C4' energy: -51.210
flat angles C4'-P-C4' energy: -55.352
flat angles P-C4'-P energy: -37.881
tors. eta vs tors. theta energy: -66.497
Dist. restrs. and SS energy: 3.393 (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: 46
Temperature: 0.900000
Total energy: -1276.102869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.102869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.418155 (E_RNA)
where:
Base-Base interactions energy: -890.571
where: short stacking energy: -370.148
Base-Backbone interact. energy: -0.287
local terms energy: -385.560537
where:
bonds (distance) C4'-P energy: -68.402
bonds (distance) P-C4' energy: -68.197
flat angles C4'-P-C4' energy: -84.060
flat angles P-C4'-P energy: -61.585
tors. eta vs tors. theta energy: -103.317
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: 5
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -1244.770662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.770662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.184779 (E_RNA)
where:
Base-Base interactions energy: -870.871
where: short stacking energy: -379.734
Base-Backbone interact. energy: -1.269
local terms energy: -373.045022
where:
bonds (distance) C4'-P energy: -64.501
bonds (distance) P-C4' energy: -63.745
flat angles C4'-P-C4' energy: -79.925
flat angles P-C4'-P energy: -53.629
tors. eta vs tors. theta energy: -111.245
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: 46
Temperature: 1.000000
Total energy: -1256.354197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.354197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.476435 (E_RNA)
where:
Base-Base interactions energy: -887.264
where: short stacking energy: -348.272
Base-Backbone interact. energy: -0.106
local terms energy: -370.105993
where:
bonds (distance) C4'-P energy: -63.429
bonds (distance) P-C4' energy: -68.258
flat angles C4'-P-C4' energy: -81.817
flat angles P-C4'-P energy: -49.957
tors. eta vs tors. theta energy: -106.644
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: 4, replica: 6
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -1174.494806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.494806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.475204 (E_RNA)
where:
Base-Base interactions energy: -830.795
where: short stacking energy: -352.278
Base-Backbone interact. energy: -0.242
local terms energy: -344.438475
where:
bonds (distance) C4'-P energy: -54.808
bonds (distance) P-C4' energy: -64.997
flat angles C4'-P-C4' energy: -75.704
flat angles P-C4'-P energy: -49.516
tors. eta vs tors. theta energy: -99.413
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: 5, replica: 9
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -1151.739451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.739451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.166964 (E_RNA)
where:
Base-Base interactions energy: -819.952
where: short stacking energy: -339.444
Base-Backbone interact. energy: -0.185
local terms energy: -332.030066
where:
bonds (distance) C4'-P energy: -49.872
bonds (distance) P-C4' energy: -57.241
flat angles C4'-P-C4' energy: -71.780
flat angles P-C4'-P energy: -47.807
tors. eta vs tors. theta energy: -105.330
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -1117.913985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.913985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.967398 (E_RNA)
where:
Base-Base interactions energy: -790.619
where: short stacking energy: -324.631
Base-Backbone interact. energy: -0.862
local terms energy: -327.486548
where:
bonds (distance) C4'-P energy: -47.202
bonds (distance) P-C4' energy: -68.880
flat angles C4'-P-C4' energy: -68.168
flat angles P-C4'-P energy: -49.385
tors. eta vs tors. theta energy: -93.851
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: 7, replica: 1
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -1019.144343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.144343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.976488 (E_RNA)
where:
Base-Base interactions energy: -721.079
where: short stacking energy: -298.645
Base-Backbone interact. energy: -1.100
local terms energy: -298.798134
where:
bonds (distance) C4'-P energy: -54.864
bonds (distance) P-C4' energy: -49.946
flat angles C4'-P-C4' energy: -70.488
flat angles P-C4'-P energy: -48.590
tors. eta vs tors. theta energy: -74.910
Dist. restrs. and SS energy: 1.832 (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: 46
Temperature: 1.250000
Total energy: -973.937159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.937159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.504285 (E_RNA)
where:
Base-Base interactions energy: -693.215
where: short stacking energy: -278.210
Base-Backbone interact. energy: 1.429
local terms energy: -285.717550
where:
bonds (distance) C4'-P energy: -60.881
bonds (distance) P-C4' energy: -46.182
flat angles C4'-P-C4' energy: -65.298
flat angles P-C4'-P energy: -45.225
tors. eta vs tors. theta energy: -68.132
Dist. restrs. and SS energy: 3.567 (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: 2
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -981.420757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.420757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.078632 (E_RNA)
where:
Base-Base interactions energy: -686.717
where: short stacking energy: -273.975
Base-Backbone interact. energy: -1.615
local terms energy: -295.745990
where:
bonds (distance) C4'-P energy: -46.361
bonds (distance) P-C4' energy: -62.343
flat angles C4'-P-C4' energy: -65.629
flat angles P-C4'-P energy: -39.964
tors. eta vs tors. theta energy: -81.449
Dist. restrs. and SS energy: 2.658 (S_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: 46
Temperature: 1.350000
Total energy: -900.169212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.169212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.789784 (E_RNA)
where:
Base-Base interactions energy: -639.163
where: short stacking energy: -260.306
Base-Backbone interact. energy: 1.960
local terms energy: -271.586938
where:
bonds (distance) C4'-P energy: -55.310
bonds (distance) P-C4' energy: -51.300
flat angles C4'-P-C4' energy: -62.570
flat angles P-C4'-P energy: -41.271
tors. eta vs tors. theta energy: -61.137
Dist. restrs. and SS energy: 8.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -1272.760427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.760427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.576720 (E_RNA)
where:
Base-Base interactions energy: -887.098
where: short stacking energy: -360.281
Base-Backbone interact. energy: 0.626
local terms energy: -387.104844
where:
bonds (distance) C4'-P energy: -67.979
bonds (distance) P-C4' energy: -66.669
flat angles C4'-P-C4' energy: -82.014
flat angles P-C4'-P energy: -64.876
tors. eta vs tors. theta energy: -105.568
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: 2, replica: 5
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -1240.060250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.060250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.639908 (E_RNA)
where:
Base-Base interactions energy: -860.517
where: short stacking energy: -373.373
Base-Backbone interact. energy: -1.243
local terms energy: -378.880163
where:
bonds (distance) C4'-P energy: -76.729
bonds (distance) P-C4' energy: -66.584
flat angles C4'-P-C4' energy: -73.658
flat angles P-C4'-P energy: -51.340
tors. eta vs tors. theta energy: -110.569
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -1263.973628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.973628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.921542 (E_RNA)
where:
Base-Base interactions energy: -895.952
where: short stacking energy: -356.147
Base-Backbone interact. energy: -0.249
local terms energy: -368.720004
where:
bonds (distance) C4'-P energy: -68.321
bonds (distance) P-C4' energy: -70.337
flat angles C4'-P-C4' energy: -75.637
flat angles P-C4'-P energy: -48.421
tors. eta vs tors. theta energy: -106.004
Dist. restrs. and SS energy: 0.948 (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: 6
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -1192.441017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.441017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.656704 (E_RNA)
where:
Base-Base interactions energy: -840.026
where: short stacking energy: -351.420
Base-Backbone interact. energy: -0.336
local terms energy: -352.294301
where:
bonds (distance) C4'-P energy: -71.186
bonds (distance) P-C4' energy: -65.468
flat angles C4'-P-C4' energy: -71.799
flat angles P-C4'-P energy: -49.142
tors. eta vs tors. theta energy: -94.699
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: 47
Temperature: 1.100000
Total energy: -1149.323147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.323147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.236003 (E_RNA)
where:
Base-Base interactions energy: -816.223
where: short stacking energy: -347.163
Base-Backbone interact. energy: -0.380
local terms energy: -333.633316
where:
bonds (distance) C4'-P energy: -63.135
bonds (distance) P-C4' energy: -53.632
flat angles C4'-P-C4' energy: -66.346
flat angles P-C4'-P energy: -56.522
tors. eta vs tors. theta energy: -93.998
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: 6, replica: 8
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -1121.202661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.202661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.749526 (E_RNA)
where:
Base-Base interactions energy: -778.160
where: short stacking energy: -324.714
Base-Backbone interact. energy: 0.877
local terms energy: -345.467279
where:
bonds (distance) C4'-P energy: -55.404
bonds (distance) P-C4' energy: -68.037
flat angles C4'-P-C4' energy: -80.627
flat angles P-C4'-P energy: -50.068
tors. eta vs tors. theta energy: -91.331
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -1022.597944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.597944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.811371 (E_RNA)
where:
Base-Base interactions energy: -733.013
where: short stacking energy: -307.152
Base-Backbone interact. energy: 0.120
local terms energy: -290.918436
where:
bonds (distance) C4'-P energy: -60.703
bonds (distance) P-C4' energy: -57.194
flat angles C4'-P-C4' energy: -61.258
flat angles P-C4'-P energy: -32.746
tors. eta vs tors. theta energy: -79.017
Dist. restrs. and SS energy: 1.213 (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: 2
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -950.082894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.082894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.801312 (E_RNA)
where:
Base-Base interactions energy: -675.208
where: short stacking energy: -269.472
Base-Backbone interact. energy: 2.983
local terms energy: -281.576292
where:
bonds (distance) C4'-P energy: -55.931
bonds (distance) P-C4' energy: -46.470
flat angles C4'-P-C4' energy: -66.394
flat angles P-C4'-P energy: -48.626
tors. eta vs tors. theta energy: -64.155
Dist. restrs. and SS energy: 3.718 (S_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: 47
Temperature: 1.300000
Total energy: -944.597369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.597369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.740654 (E_RNA)
where:
Base-Base interactions energy: -666.036
where: short stacking energy: -267.237
Base-Backbone interact. energy: -0.410
local terms energy: -280.294178
where:
bonds (distance) C4'-P energy: -51.978
bonds (distance) P-C4' energy: -51.137
flat angles C4'-P-C4' energy: -62.974
flat angles P-C4'-P energy: -29.194
tors. eta vs tors. theta energy: -85.011
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -920.020781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.020781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.367226 (E_RNA)
where:
Base-Base interactions energy: -656.949
where: short stacking energy: -258.259
Base-Backbone interact. energy: 0.472
local terms energy: -268.890381
where:
bonds (distance) C4'-P energy: -48.915
bonds (distance) P-C4' energy: -52.611
flat angles C4'-P-C4' energy: -60.484
flat angles P-C4'-P energy: -38.659
tors. eta vs tors. theta energy: -68.221
Dist. restrs. and SS energy: 5.346 (S_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: -1262.579089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.579089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.418400 (E_RNA)
where:
Base-Base interactions energy: -899.318
where: short stacking energy: -369.322
Base-Backbone interact. energy: -0.706
local terms energy: -363.394955
where:
bonds (distance) C4'-P energy: -60.786
bonds (distance) P-C4' energy: -65.415
flat angles C4'-P-C4' energy: -76.854
flat angles P-C4'-P energy: -54.137
tors. eta vs tors. theta energy: -106.203
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: 2, replica: 5
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -1249.414107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.414107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.764569 (E_RNA)
where:
Base-Base interactions energy: -877.358
where: short stacking energy: -368.138
Base-Backbone interact. energy: -1.034
local terms energy: -371.372771
where:
bonds (distance) C4'-P energy: -62.292
bonds (distance) P-C4' energy: -62.212
flat angles C4'-P-C4' energy: -80.972
flat angles P-C4'-P energy: -58.911
tors. eta vs tors. theta energy: -106.986
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: 48
Temperature: 1.000000
Total energy: -1258.956346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.956346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.268582 (E_RNA)
where:
Base-Base interactions energy: -901.519
where: short stacking energy: -370.109
Base-Backbone interact. energy: 0.358
local terms energy: -359.107213
where:
bonds (distance) C4'-P energy: -64.854
bonds (distance) P-C4' energy: -64.304
flat angles C4'-P-C4' energy: -68.928
flat angles P-C4'-P energy: -43.230
tors. eta vs tors. theta energy: -117.791
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -1198.974484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.974484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.485369 (E_RNA)
where:
Base-Base interactions energy: -850.470
where: short stacking energy: -352.145
Base-Backbone interact. energy: -0.132
local terms energy: -350.252991
where:
bonds (distance) C4'-P energy: -62.848
bonds (distance) P-C4' energy: -65.555
flat angles C4'-P-C4' energy: -77.167
flat angles P-C4'-P energy: -46.573
tors. eta vs tors. theta energy: -98.110
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -1167.833086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.833086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.784508 (E_RNA)
where:
Base-Base interactions energy: -813.293
where: short stacking energy: -331.343
Base-Backbone interact. energy: -0.547
local terms energy: -354.944655
where:
bonds (distance) C4'-P energy: -76.389
bonds (distance) P-C4' energy: -65.516
flat angles C4'-P-C4' energy: -72.259
flat angles P-C4'-P energy: -53.548
tors. eta vs tors. theta energy: -87.232
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: 6, replica: 8
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -1098.689535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.689535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.265084 (E_RNA)
where:
Base-Base interactions energy: -772.184
where: short stacking energy: -314.296
Base-Backbone interact. energy: -0.449
local terms energy: -326.632269
where:
bonds (distance) C4'-P energy: -53.188
bonds (distance) P-C4' energy: -53.760
flat angles C4'-P-C4' energy: -76.055
flat angles P-C4'-P energy: -53.260
tors. eta vs tors. theta energy: -90.369
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: 1
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -1008.160464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.160464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.204850 (E_RNA)
where:
Base-Base interactions energy: -710.543
where: short stacking energy: -289.487
Base-Backbone interact. energy: -3.005
local terms energy: -299.446531
where:
bonds (distance) C4'-P energy: -54.733
bonds (distance) P-C4' energy: -61.335
flat angles C4'-P-C4' energy: -59.613
flat angles P-C4'-P energy: -49.331
tors. eta vs tors. theta energy: -74.434
Dist. restrs. and SS energy: 4.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -1002.773557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.773557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.370867 (E_RNA)
where:
Base-Base interactions energy: -712.868
where: short stacking energy: -288.608
Base-Backbone interact. energy: 1.124
local terms energy: -292.626587
where:
bonds (distance) C4'-P energy: -45.844
bonds (distance) P-C4' energy: -62.802
flat angles C4'-P-C4' energy: -64.569
flat angles P-C4'-P energy: -42.714
tors. eta vs tors. theta energy: -76.698
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: 9, replica: 3
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -932.139037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.139037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.589452 (E_RNA)
where:
Base-Base interactions energy: -658.993
where: short stacking energy: -268.474
Base-Backbone interact. energy: -0.310
local terms energy: -277.286253
where:
bonds (distance) C4'-P energy: -55.780
bonds (distance) P-C4' energy: -46.945
flat angles C4'-P-C4' energy: -57.962
flat angles P-C4'-P energy: -50.972
tors. eta vs tors. theta energy: -65.627
Dist. restrs. and SS energy: 4.450 (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: 4
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -914.062425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.062425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.134192 (E_RNA)
where:
Base-Base interactions energy: -648.267
where: short stacking energy: -272.037
Base-Backbone interact. energy: -1.625
local terms energy: -267.241844
where:
bonds (distance) C4'-P energy: -52.576
bonds (distance) P-C4' energy: -58.914
flat angles C4'-P-C4' energy: -57.156
flat angles P-C4'-P energy: -33.874
tors. eta vs tors. theta energy: -64.722
Dist. restrs. and SS energy: 3.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1281.584724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.584724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.401153 (E_RNA)
where:
Base-Base interactions energy: -907.626
where: short stacking energy: -377.158
Base-Backbone interact. energy: -0.113
local terms energy: -374.661787
where:
bonds (distance) C4'-P energy: -59.429
bonds (distance) P-C4' energy: -71.908
flat angles C4'-P-C4' energy: -82.934
flat angles P-C4'-P energy: -56.801
tors. eta vs tors. theta energy: -103.588
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: 2, replica: 7
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -1316.462321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.462321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.748313 (E_RNA)
where:
Base-Base interactions energy: -936.469
where: short stacking energy: -387.394
Base-Backbone interact. energy: -0.741
local terms energy: -380.552876
where:
bonds (distance) C4'-P energy: -68.864
bonds (distance) P-C4' energy: -69.750
flat angles C4'-P-C4' energy: -69.462
flat angles P-C4'-P energy: -57.625
tors. eta vs tors. theta energy: -114.851
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -1245.061770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.061770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.877949 (E_RNA)
where:
Base-Base interactions energy: -888.310
where: short stacking energy: -371.266
Base-Backbone interact. energy: 0.271
local terms energy: -358.839736
where:
bonds (distance) C4'-P energy: -51.902
bonds (distance) P-C4' energy: -70.493
flat angles C4'-P-C4' energy: -78.992
flat angles P-C4'-P energy: -56.815
tors. eta vs tors. theta energy: -100.638
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: 4, replica: 9
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -1193.842717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.842717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.924811 (E_RNA)
where:
Base-Base interactions energy: -854.297
where: short stacking energy: -362.098
Base-Backbone interact. energy: -1.017
local terms energy: -339.610744
where:
bonds (distance) C4'-P energy: -64.735
bonds (distance) P-C4' energy: -50.656
flat angles C4'-P-C4' energy: -77.159
flat angles P-C4'-P energy: -53.408
tors. eta vs tors. theta energy: -93.653
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -1158.850622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.850622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.336696 (E_RNA)
where:
Base-Base interactions energy: -821.519
where: short stacking energy: -349.057
Base-Backbone interact. energy: -0.722
local terms energy: -338.395043
where:
bonds (distance) C4'-P energy: -62.346
bonds (distance) P-C4' energy: -62.396
flat angles C4'-P-C4' energy: -73.324
flat angles P-C4'-P energy: -47.124
tors. eta vs tors. theta energy: -93.205
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -1089.449186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.449186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.740692 (E_RNA)
where:
Base-Base interactions energy: -766.486
where: short stacking energy: -309.335
Base-Backbone interact. energy: 0.007
local terms energy: -324.261852
where:
bonds (distance) C4'-P energy: -61.362
bonds (distance) P-C4' energy: -63.692
flat angles C4'-P-C4' energy: -71.100
flat angles P-C4'-P energy: -45.271
tors. eta vs tors. theta energy: -82.837
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -995.102662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.102662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.305419 (E_RNA)
where:
Base-Base interactions energy: -687.920
where: short stacking energy: -286.585
Base-Backbone interact. energy: 0.839
local terms energy: -311.224198
where:
bonds (distance) C4'-P energy: -66.216
bonds (distance) P-C4' energy: -59.937
flat angles C4'-P-C4' energy: -71.777
flat angles P-C4'-P energy: -42.157
tors. eta vs tors. theta energy: -71.138
Dist. restrs. and SS energy: 3.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -956.699510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.699510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.898306 (E_RNA)
where:
Base-Base interactions energy: -695.068
where: short stacking energy: -270.483
Base-Backbone interact. energy: 1.677
local terms energy: -264.507854
where:
bonds (distance) C4'-P energy: -56.471
bonds (distance) P-C4' energy: -41.365
flat angles C4'-P-C4' energy: -59.970
flat angles P-C4'-P energy: -34.236
tors. eta vs tors. theta energy: -72.466
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -959.330097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.330097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.417744 (E_RNA)
where:
Base-Base interactions energy: -665.951
where: short stacking energy: -271.844
Base-Backbone interact. energy: -0.123
local terms energy: -296.343635
where:
bonds (distance) C4'-P energy: -51.948
bonds (distance) P-C4' energy: -55.378
flat angles C4'-P-C4' energy: -69.726
flat angles P-C4'-P energy: -48.256
tors. eta vs tors. theta energy: -71.035
Dist. restrs. and SS energy: 3.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -935.838032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.838032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.377224 (E_RNA)
where:
Base-Base interactions energy: -656.711
where: short stacking energy: -264.162
Base-Backbone interact. energy: 0.893
local terms energy: -281.559278
where:
bonds (distance) C4'-P energy: -56.146
bonds (distance) P-C4' energy: -59.010
flat angles C4'-P-C4' energy: -54.428
flat angles P-C4'-P energy: -47.486
tors. eta vs tors. theta energy: -64.489
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1323.313963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.313963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.236320 (E_RNA)
where:
Base-Base interactions energy: -931.293
where: short stacking energy: -375.275
Base-Backbone interact. energy: -0.852
local terms energy: -393.091367
where:
bonds (distance) C4'-P energy: -74.317
bonds (distance) P-C4' energy: -71.630
flat angles C4'-P-C4' energy: -81.555
flat angles P-C4'-P energy: -59.125
tors. eta vs tors. theta energy: -106.464
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: 2, replica: 7
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -1287.652863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.652863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.929916 (E_RNA)
where:
Base-Base interactions energy: -916.740
where: short stacking energy: -375.235
Base-Backbone interact. energy: -1.448
local terms energy: -369.742242
where:
bonds (distance) C4'-P energy: -62.358
bonds (distance) P-C4' energy: -71.843
flat angles C4'-P-C4' energy: -72.402
flat angles P-C4'-P energy: -52.356
tors. eta vs tors. theta energy: -110.783
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: 5
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -1230.705456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.705456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.603487 (E_RNA)
where:
Base-Base interactions energy: -884.902
where: short stacking energy: -369.177
Base-Backbone interact. energy: -0.899
local terms energy: -345.802640
where:
bonds (distance) C4'-P energy: -49.890
bonds (distance) P-C4' energy: -65.174
flat angles C4'-P-C4' energy: -73.401
flat angles P-C4'-P energy: -55.466
tors. eta vs tors. theta energy: -101.871
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: 4, replica: 9
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -1176.712301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.712301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.252817 (E_RNA)
where:
Base-Base interactions energy: -837.100
where: short stacking energy: -346.969
Base-Backbone interact. energy: -0.910
local terms energy: -339.243056
where:
bonds (distance) C4'-P energy: -59.918
bonds (distance) P-C4' energy: -48.788
flat angles C4'-P-C4' energy: -78.438
flat angles P-C4'-P energy: -53.601
tors. eta vs tors. theta energy: -98.499
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: 6
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -1159.954500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.954500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.517073 (E_RNA)
where:
Base-Base interactions energy: -835.164
where: short stacking energy: -354.291
Base-Backbone interact. energy: -0.266
local terms energy: -326.087876
where:
bonds (distance) C4'-P energy: -57.032
bonds (distance) P-C4' energy: -52.913
flat angles C4'-P-C4' energy: -67.260
flat angles P-C4'-P energy: -45.388
tors. eta vs tors. theta energy: -103.494
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -1106.573183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.573183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.297964 (E_RNA)
where:
Base-Base interactions energy: -783.621
where: short stacking energy: -322.455
Base-Backbone interact. energy: -2.089
local terms energy: -321.588163
where:
bonds (distance) C4'-P energy: -56.214
bonds (distance) P-C4' energy: -57.096
flat angles C4'-P-C4' energy: -66.123
flat angles P-C4'-P energy: -46.413
tors. eta vs tors. theta energy: -95.743
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: 7, replica: 3
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -977.955446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.955446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.419378 (E_RNA)
where:
Base-Base interactions energy: -696.665
where: short stacking energy: -275.834
Base-Backbone interact. energy: -0.996
local terms energy: -284.758380
where:
bonds (distance) C4'-P energy: -60.542
bonds (distance) P-C4' energy: -56.091
flat angles C4'-P-C4' energy: -62.504
flat angles P-C4'-P energy: -37.399
tors. eta vs tors. theta energy: -68.222
Dist. restrs. and SS energy: 4.464 (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: 1
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -1005.669556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.669556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.581729 (E_RNA)
where:
Base-Base interactions energy: -718.343
where: short stacking energy: -284.569
Base-Backbone interact. energy: -0.053
local terms energy: -289.185219
where:
bonds (distance) C4'-P energy: -52.674
bonds (distance) P-C4' energy: -52.769
flat angles C4'-P-C4' energy: -76.258
flat angles P-C4'-P energy: -40.503
tors. eta vs tors. theta energy: -66.981
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: 9, replica: 4
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -925.305787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.305787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.781620 (E_RNA)
where:
Base-Base interactions energy: -659.193
where: short stacking energy: -268.465
Base-Backbone interact. energy: 4.199
local terms energy: -273.788275
where:
bonds (distance) C4'-P energy: -61.056
bonds (distance) P-C4' energy: -52.152
flat angles C4'-P-C4' energy: -61.816
flat angles P-C4'-P energy: -36.000
tors. eta vs tors. theta energy: -62.764
Dist. restrs. and SS energy: 3.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -956.109967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.109967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.778264 (E_RNA)
where:
Base-Base interactions energy: -687.396
where: short stacking energy: -289.606
Base-Backbone interact. energy: 8.016
local terms energy: -279.398744
where:
bonds (distance) C4'-P energy: -40.164
bonds (distance) P-C4' energy: -61.442
flat angles C4'-P-C4' energy: -62.454
flat angles P-C4'-P energy: -43.457
tors. eta vs tors. theta energy: -71.881
Dist. restrs. and SS energy: 2.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1308.014332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.014332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.447841 (E_RNA)
where:
Base-Base interactions energy: -935.903
where: short stacking energy: -374.201
Base-Backbone interact. energy: -0.504
local terms energy: -372.040591
where:
bonds (distance) C4'-P energy: -59.779
bonds (distance) P-C4' energy: -72.610
flat angles C4'-P-C4' energy: -76.345
flat angles P-C4'-P energy: -55.096
tors. eta vs tors. theta energy: -108.210
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: 2, replica: 7
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -1282.126353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.126353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.699678 (E_RNA)
where:
Base-Base interactions energy: -914.139
where: short stacking energy: -380.101
Base-Backbone interact. energy: -0.590
local terms energy: -368.970617
where:
bonds (distance) C4'-P energy: -60.959
bonds (distance) P-C4' energy: -75.819
flat angles C4'-P-C4' energy: -66.513
flat angles P-C4'-P energy: -55.691
tors. eta vs tors. theta energy: -109.988
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -1248.795038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.795038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.230827 (E_RNA)
where:
Base-Base interactions energy: -905.167
where: short stacking energy: -383.806
Base-Backbone interact. energy: -0.450
local terms energy: -345.051552
where:
bonds (distance) C4'-P energy: -57.000
bonds (distance) P-C4' energy: -63.452
flat angles C4'-P-C4' energy: -72.138
flat angles P-C4'-P energy: -47.532
tors. eta vs tors. theta energy: -104.930
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -1201.367325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.367325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.704768 (E_RNA)
where:
Base-Base interactions energy: -845.441
where: short stacking energy: -373.986
Base-Backbone interact. energy: -0.423
local terms energy: -356.840825
where:
bonds (distance) C4'-P energy: -63.746
bonds (distance) P-C4' energy: -57.009
flat angles C4'-P-C4' energy: -78.378
flat angles P-C4'-P energy: -53.365
tors. eta vs tors. theta energy: -104.343
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -1202.722648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.722648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.256022 (E_RNA)
where:
Base-Base interactions energy: -864.476
where: short stacking energy: -357.141
Base-Backbone interact. energy: 1.039
local terms energy: -339.819004
where:
bonds (distance) C4'-P energy: -61.460
bonds (distance) P-C4' energy: -58.398
flat angles C4'-P-C4' energy: -73.435
flat angles P-C4'-P energy: -44.650
tors. eta vs tors. theta energy: -101.876
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: 6, replica: 8
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -1107.202641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.202641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.950800 (E_RNA)
where:
Base-Base interactions energy: -772.152
where: short stacking energy: -326.849
Base-Backbone interact. energy: -1.098
local terms energy: -334.700460
where:
bonds (distance) C4'-P energy: -63.840
bonds (distance) P-C4' energy: -64.478
flat angles C4'-P-C4' energy: -72.746
flat angles P-C4'-P energy: -46.608
tors. eta vs tors. theta energy: -87.028
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: 7, replica: 3
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -988.044527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.044527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.692198 (E_RNA)
where:
Base-Base interactions energy: -706.968
where: short stacking energy: -291.945
Base-Backbone interact. energy: 3.765
local terms energy: -289.488569
where:
bonds (distance) C4'-P energy: -62.532
bonds (distance) P-C4' energy: -60.626
flat angles C4'-P-C4' energy: -61.825
flat angles P-C4'-P energy: -26.657
tors. eta vs tors. theta energy: -77.849
Dist. restrs. and SS energy: 4.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -998.815154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.815154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.227865 (E_RNA)
where:
Base-Base interactions energy: -708.830
where: short stacking energy: -306.555
Base-Backbone interact. energy: 1.142
local terms energy: -295.539260
where:
bonds (distance) C4'-P energy: -52.308
bonds (distance) P-C4' energy: -61.860
flat angles C4'-P-C4' energy: -61.465
flat angles P-C4'-P energy: -46.128
tors. eta vs tors. theta energy: -73.778
Dist. restrs. and SS energy: 4.413 (S_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: 51
Temperature: 1.300000
Total energy: -929.022194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.022194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.600389 (E_RNA)
where:
Base-Base interactions energy: -664.769
where: short stacking energy: -264.364
Base-Backbone interact. energy: 0.493
local terms energy: -267.325256
where:
bonds (distance) C4'-P energy: -42.984
bonds (distance) P-C4' energy: -58.644
flat angles C4'-P-C4' energy: -62.559
flat angles P-C4'-P energy: -37.640
tors. eta vs tors. theta energy: -65.499
Dist. restrs. and SS energy: 2.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -902.628021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.628021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.918631 (E_RNA)
where:
Base-Base interactions energy: -653.827
where: short stacking energy: -267.576
Base-Backbone interact. energy: 0.113
local terms energy: -252.204017
where:
bonds (distance) C4'-P energy: -44.548
bonds (distance) P-C4' energy: -60.719
flat angles C4'-P-C4' energy: -50.096
flat angles P-C4'-P energy: -31.756
tors. eta vs tors. theta energy: -65.085
Dist. restrs. and SS energy: 3.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1299.755061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.755061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.127300 (E_RNA)
where:
Base-Base interactions energy: -930.619
where: short stacking energy: -363.107
Base-Backbone interact. energy: -0.967
local terms energy: -369.541658
where:
bonds (distance) C4'-P energy: -68.715
bonds (distance) P-C4' energy: -76.317
flat angles C4'-P-C4' energy: -74.882
flat angles P-C4'-P energy: -51.375
tors. eta vs tors. theta energy: -98.253
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: 2, replica: 7
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -1304.926953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.926953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.196823 (E_RNA)
where:
Base-Base interactions energy: -938.842
where: short stacking energy: -380.697
Base-Backbone interact. energy: -1.737
local terms energy: -364.618504
where:
bonds (distance) C4'-P energy: -63.268
bonds (distance) P-C4' energy: -62.412
flat angles C4'-P-C4' energy: -71.866
flat angles P-C4'-P energy: -55.470
tors. eta vs tors. theta energy: -111.603
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -1253.106490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.106490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.617988 (E_RNA)
where:
Base-Base interactions energy: -891.527
where: short stacking energy: -367.784
Base-Backbone interact. energy: -0.363
local terms energy: -361.728062
where:
bonds (distance) C4'-P energy: -62.217
bonds (distance) P-C4' energy: -61.013
flat angles C4'-P-C4' energy: -74.871
flat angles P-C4'-P energy: -46.016
tors. eta vs tors. theta energy: -117.611
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: 4, replica: 9
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -1165.943885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.943885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.672960 (E_RNA)
where:
Base-Base interactions energy: -828.051
where: short stacking energy: -354.359
Base-Backbone interact. energy: -0.221
local terms energy: -338.401371
where:
bonds (distance) C4'-P energy: -61.152
bonds (distance) P-C4' energy: -59.711
flat angles C4'-P-C4' energy: -72.845
flat angles P-C4'-P energy: -45.910
tors. eta vs tors. theta energy: -98.783
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: 5, replica: 6
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -1183.699894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.699894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.466025 (E_RNA)
where:
Base-Base interactions energy: -853.667
where: short stacking energy: -364.453
Base-Backbone interact. energy: -0.724
local terms energy: -331.926563
where:
bonds (distance) C4'-P energy: -59.993
bonds (distance) P-C4' energy: -46.876
flat angles C4'-P-C4' energy: -74.757
flat angles P-C4'-P energy: -48.908
tors. eta vs tors. theta energy: -101.392
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -1152.286113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.286113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.395995 (E_RNA)
where:
Base-Base interactions energy: -802.476
where: short stacking energy: -340.667
Base-Backbone interact. energy: -0.308
local terms energy: -350.611839
where:
bonds (distance) C4'-P energy: -65.058
bonds (distance) P-C4' energy: -57.823
flat angles C4'-P-C4' energy: -73.950
flat angles P-C4'-P energy: -51.520
tors. eta vs tors. theta energy: -102.261
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -1023.212407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.212407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.897575 (E_RNA)
where:
Base-Base interactions energy: -718.034
where: short stacking energy: -296.655
Base-Backbone interact. energy: -0.948
local terms energy: -306.915294
where:
bonds (distance) C4'-P energy: -59.050
bonds (distance) P-C4' energy: -59.807
flat angles C4'-P-C4' energy: -67.809
flat angles P-C4'-P energy: -46.511
tors. eta vs tors. theta energy: -73.739
Dist. restrs. and SS energy: 2.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -983.222787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.222787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.284126 (E_RNA)
where:
Base-Base interactions energy: -701.427
where: short stacking energy: -285.657
Base-Backbone interact. energy: -1.467
local terms energy: -281.389445
where:
bonds (distance) C4'-P energy: -60.738
bonds (distance) P-C4' energy: -52.747
flat angles C4'-P-C4' energy: -55.329
flat angles P-C4'-P energy: -44.850
tors. eta vs tors. theta energy: -67.726
Dist. restrs. and SS energy: 1.061 (S_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: 52
Temperature: 1.300000
Total energy: -955.245437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.245437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.824655 (E_RNA)
where:
Base-Base interactions energy: -666.034
where: short stacking energy: -258.165
Base-Backbone interact. energy: -1.065
local terms energy: -289.726584
where:
bonds (distance) C4'-P energy: -53.728
bonds (distance) P-C4' energy: -62.601
flat angles C4'-P-C4' energy: -60.217
flat angles P-C4'-P energy: -41.025
tors. eta vs tors. theta energy: -72.155
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -919.291058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.291058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.244253 (E_RNA)
where:
Base-Base interactions energy: -655.521
where: short stacking energy: -256.330
Base-Backbone interact. energy: -1.270
local terms energy: -264.453548
where:
bonds (distance) C4'-P energy: -55.135
bonds (distance) P-C4' energy: -59.881
flat angles C4'-P-C4' energy: -66.814
flat angles P-C4'-P energy: -25.249
tors. eta vs tors. theta energy: -57.375
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: 1, replica: 10
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1302.078603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.078603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.882621 (E_RNA)
where:
Base-Base interactions energy: -923.379
where: short stacking energy: -370.606
Base-Backbone interact. energy: -0.616
local terms energy: -378.888294
where:
bonds (distance) C4'-P energy: -69.555
bonds (distance) P-C4' energy: -70.121
flat angles C4'-P-C4' energy: -81.184
flat angles P-C4'-P energy: -51.055
tors. eta vs tors. theta energy: -106.975
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: 53
Temperature: 0.950000
Total energy: -1287.517320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.517320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.257239 (E_RNA)
where:
Base-Base interactions energy: -919.200
where: short stacking energy: -378.237
Base-Backbone interact. energy: -0.674
local terms energy: -368.382963
where:
bonds (distance) C4'-P energy: -64.592
bonds (distance) P-C4' energy: -67.224
flat angles C4'-P-C4' energy: -73.231
flat angles P-C4'-P energy: -50.917
tors. eta vs tors. theta energy: -112.419
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: 3, replica: 5
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -1245.560946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.560946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.795610 (E_RNA)
where:
Base-Base interactions energy: -874.987
where: short stacking energy: -373.601
Base-Backbone interact. energy: -0.255
local terms energy: -370.553965
where:
bonds (distance) C4'-P energy: -60.877
bonds (distance) P-C4' energy: -65.042
flat angles C4'-P-C4' energy: -73.426
flat angles P-C4'-P energy: -58.951
tors. eta vs tors. theta energy: -112.258
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -1207.472052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.472052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.512976 (E_RNA)
where:
Base-Base interactions energy: -837.217
where: short stacking energy: -349.557
Base-Backbone interact. energy: -0.602
local terms energy: -370.693951
where:
bonds (distance) C4'-P energy: -65.322
bonds (distance) P-C4' energy: -71.742
flat angles C4'-P-C4' energy: -74.957
flat angles P-C4'-P energy: -54.893
tors. eta vs tors. theta energy: -103.780
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -1142.738405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.738405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.061171 (E_RNA)
where:
Base-Base interactions energy: -799.822
where: short stacking energy: -332.488
Base-Backbone interact. energy: -1.677
local terms energy: -342.562662
where:
bonds (distance) C4'-P energy: -59.156
bonds (distance) P-C4' energy: -67.508
flat angles C4'-P-C4' energy: -73.733
flat angles P-C4'-P energy: -49.395
tors. eta vs tors. theta energy: -92.770
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: 6, replica: 8
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -1158.409279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.409279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.479370 (E_RNA)
where:
Base-Base interactions energy: -805.994
where: short stacking energy: -353.025
Base-Backbone interact. energy: -0.088
local terms energy: -353.397142
where:
bonds (distance) C4'-P energy: -55.934
bonds (distance) P-C4' energy: -64.829
flat angles C4'-P-C4' energy: -72.908
flat angles P-C4'-P energy: -54.057
tors. eta vs tors. theta energy: -105.670
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: 7, replica: 4
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -1005.244079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.244079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.490223 (E_RNA)
where:
Base-Base interactions energy: -707.909
where: short stacking energy: -274.589
Base-Backbone interact. energy: -0.741
local terms energy: -302.895305
where:
bonds (distance) C4'-P energy: -51.442
bonds (distance) P-C4' energy: -64.357
flat angles C4'-P-C4' energy: -69.261
flat angles P-C4'-P energy: -45.387
tors. eta vs tors. theta energy: -72.448
Dist. restrs. and SS energy: 3.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.055 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -971.263937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.263937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.741397 (E_RNA)
where:
Base-Base interactions energy: -668.403
where: short stacking energy: -271.584
Base-Backbone interact. energy: -1.048
local terms energy: -304.289956
where:
bonds (distance) C4'-P energy: -62.669
bonds (distance) P-C4' energy: -56.992
flat angles C4'-P-C4' energy: -57.514
flat angles P-C4'-P energy: -49.436
tors. eta vs tors. theta energy: -77.680
Dist. restrs. and SS energy: 2.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -991.310621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.310621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.501609 (E_RNA)
where:
Base-Base interactions energy: -710.365
where: short stacking energy: -300.306
Base-Backbone interact. energy: 0.048
local terms energy: -283.184676
where:
bonds (distance) C4'-P energy: -47.243
bonds (distance) P-C4' energy: -48.678
flat angles C4'-P-C4' energy: -62.465
flat angles P-C4'-P energy: -50.201
tors. eta vs tors. theta energy: -74.599
Dist. restrs. and SS energy: 2.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -908.264935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.264935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.326697 (E_RNA)
where:
Base-Base interactions energy: -628.498
where: short stacking energy: -256.177
Base-Backbone interact. energy: -0.342
local terms energy: -281.486311
where:
bonds (distance) C4'-P energy: -55.843
bonds (distance) P-C4' energy: -62.724
flat angles C4'-P-C4' energy: -60.519
flat angles P-C4'-P energy: -36.152
tors. eta vs tors. theta energy: -66.249
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1308.938897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.938897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.467444 (E_RNA)
where:
Base-Base interactions energy: -930.511
where: short stacking energy: -378.380
Base-Backbone interact. energy: -0.398
local terms energy: -378.558412
where:
bonds (distance) C4'-P energy: -68.863
bonds (distance) P-C4' energy: -67.223
flat angles C4'-P-C4' energy: -74.574
flat angles P-C4'-P energy: -59.908
tors. eta vs tors. theta energy: -107.992
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: 2, replica: 7
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -1252.194154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.194154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.256068 (E_RNA)
where:
Base-Base interactions energy: -908.026
where: short stacking energy: -363.405
Base-Backbone interact. energy: -0.567
local terms energy: -345.662920
where:
bonds (distance) C4'-P energy: -61.655
bonds (distance) P-C4' energy: -58.127
flat angles C4'-P-C4' energy: -73.654
flat angles P-C4'-P energy: -50.050
tors. eta vs tors. theta energy: -102.177
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -1258.212190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.212190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.202572 (E_RNA)
where:
Base-Base interactions energy: -881.690
where: short stacking energy: -383.940
Base-Backbone interact. energy: -0.739
local terms energy: -376.772821
where:
bonds (distance) C4'-P energy: -53.875
bonds (distance) P-C4' energy: -72.650
flat angles C4'-P-C4' energy: -80.010
flat angles P-C4'-P energy: -51.672
tors. eta vs tors. theta energy: -118.567
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: 4, replica: 6
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -1235.576077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.576077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.750564 (E_RNA)
where:
Base-Base interactions energy: -878.339
where: short stacking energy: -359.073
Base-Backbone interact. energy: 1.925
local terms energy: -360.336709
where:
bonds (distance) C4'-P energy: -64.128
bonds (distance) P-C4' energy: -59.322
flat angles C4'-P-C4' energy: -75.267
flat angles P-C4'-P energy: -51.610
tors. eta vs tors. theta energy: -110.010
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: 5, replica: 9
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -1185.280835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.280835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.670704 (E_RNA)
where:
Base-Base interactions energy: -856.438
where: short stacking energy: -360.389
Base-Backbone interact. energy: 0.358
local terms energy: -331.590726
where:
bonds (distance) C4'-P energy: -52.604
bonds (distance) P-C4' energy: -56.593
flat angles C4'-P-C4' energy: -68.617
flat angles P-C4'-P energy: -47.016
tors. eta vs tors. theta energy: -106.760
Dist. restrs. and SS energy: 2.390 (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: 8
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -1132.152686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.152686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.398558 (E_RNA)
where:
Base-Base interactions energy: -789.966
where: short stacking energy: -334.669
Base-Backbone interact. energy: -0.468
local terms energy: -343.964798
where:
bonds (distance) C4'-P energy: -59.290
bonds (distance) P-C4' energy: -59.942
flat angles C4'-P-C4' energy: -71.258
flat angles P-C4'-P energy: -54.037
tors. eta vs tors. theta energy: -99.437
Dist. restrs. and SS energy: 2.246 (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: 1
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -978.438368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.438368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.580841 (E_RNA)
where:
Base-Base interactions energy: -669.077
where: short stacking energy: -266.764
Base-Backbone interact. energy: -0.829
local terms energy: -313.674693
where:
bonds (distance) C4'-P energy: -64.232
bonds (distance) P-C4' energy: -66.228
flat angles C4'-P-C4' energy: -66.911
flat angles P-C4'-P energy: -45.418
tors. eta vs tors. theta energy: -70.886
Dist. restrs. and SS energy: 5.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -980.628213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.628213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.649750 (E_RNA)
where:
Base-Base interactions energy: -697.705
where: short stacking energy: -280.742
Base-Backbone interact. energy: 2.734
local terms energy: -288.370279
where:
bonds (distance) C4'-P energy: -62.233
bonds (distance) P-C4' energy: -45.375
flat angles C4'-P-C4' energy: -60.407
flat angles P-C4'-P energy: -50.304
tors. eta vs tors. theta energy: -70.051
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -959.564228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.564228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.359520 (E_RNA)
where:
Base-Base interactions energy: -667.247
where: short stacking energy: -275.141
Base-Backbone interact. energy: -0.735
local terms energy: -294.377024
where:
bonds (distance) C4'-P energy: -45.311
bonds (distance) P-C4' energy: -65.082
flat angles C4'-P-C4' energy: -61.856
flat angles P-C4'-P energy: -54.780
tors. eta vs tors. theta energy: -67.347
Dist. restrs. and SS energy: 2.795 (S_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: 54
Temperature: 1.350000
Total energy: -923.907257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.907257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.325323 (E_RNA)
where:
Base-Base interactions energy: -665.714
where: short stacking energy: -254.649
Base-Backbone interact. energy: -1.691
local terms energy: -261.919708
where:
bonds (distance) C4'-P energy: -53.165
bonds (distance) P-C4' energy: -48.841
flat angles C4'-P-C4' energy: -59.584
flat angles P-C4'-P energy: -38.986
tors. eta vs tors. theta energy: -61.344
Dist. restrs. and SS energy: 5.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1303.662375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.662375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.187474 (E_RNA)
where:
Base-Base interactions energy: -925.408
where: short stacking energy: -366.492
Base-Backbone interact. energy: -1.525
local terms energy: -377.254929
where:
bonds (distance) C4'-P energy: -73.820
bonds (distance) P-C4' energy: -63.797
flat angles C4'-P-C4' energy: -82.225
flat angles P-C4'-P energy: -57.062
tors. eta vs tors. theta energy: -100.351
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: 2, replica: 5
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -1269.362757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.362757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.887791 (E_RNA)
where:
Base-Base interactions energy: -904.628
where: short stacking energy: -378.099
Base-Backbone interact. energy: -0.410
local terms energy: -364.849538
where:
bonds (distance) C4'-P energy: -54.078
bonds (distance) P-C4' energy: -67.008
flat angles C4'-P-C4' energy: -76.013
flat angles P-C4'-P energy: -55.745
tors. eta vs tors. theta energy: -112.005
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: 7
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -1249.145784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.145784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.693083 (E_RNA)
where:
Base-Base interactions energy: -880.102
where: short stacking energy: -360.980
Base-Backbone interact. energy: -0.467
local terms energy: -369.123606
where:
bonds (distance) C4'-P energy: -65.592
bonds (distance) P-C4' energy: -72.354
flat angles C4'-P-C4' energy: -73.234
flat angles P-C4'-P energy: -52.533
tors. eta vs tors. theta energy: -105.410
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: 9
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -1213.193683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.193683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.737671 (E_RNA)
where:
Base-Base interactions energy: -862.367
where: short stacking energy: -360.027
Base-Backbone interact. energy: -0.117
local terms energy: -352.254211
where:
bonds (distance) C4'-P energy: -61.088
bonds (distance) P-C4' energy: -58.213
flat angles C4'-P-C4' energy: -68.241
flat angles P-C4'-P energy: -53.683
tors. eta vs tors. theta energy: -111.030
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: 5, replica: 6
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -1190.014736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.014736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.305651 (E_RNA)
where:
Base-Base interactions energy: -829.085
where: short stacking energy: -355.029
Base-Backbone interact. energy: -0.699
local terms energy: -361.521520
where:
bonds (distance) C4'-P energy: -70.227
bonds (distance) P-C4' energy: -56.848
flat angles C4'-P-C4' energy: -78.944
flat angles P-C4'-P energy: -49.884
tors. eta vs tors. theta energy: -105.617
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: 8
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -1125.606882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.606882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.210300 (E_RNA)
where:
Base-Base interactions energy: -800.148
where: short stacking energy: -343.622
Base-Backbone interact. energy: -0.546
local terms energy: -325.516308
where:
bonds (distance) C4'-P energy: -53.526
bonds (distance) P-C4' energy: -59.945
flat angles C4'-P-C4' energy: -67.273
flat angles P-C4'-P energy: -44.837
tors. eta vs tors. theta energy: -99.936
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: 7, replica: 1
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -984.097179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.097179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.245081 (E_RNA)
where:
Base-Base interactions energy: -698.775
where: short stacking energy: -275.237
Base-Backbone interact. energy: 0.069
local terms energy: -287.538330
where:
bonds (distance) C4'-P energy: -58.822
bonds (distance) P-C4' energy: -59.046
flat angles C4'-P-C4' energy: -58.582
flat angles P-C4'-P energy: -40.832
tors. eta vs tors. theta energy: -70.257
Dist. restrs. and SS energy: 2.148 (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: 4
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -1004.076257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.076257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.725948 (E_RNA)
where:
Base-Base interactions energy: -699.835
where: short stacking energy: -297.268
Base-Backbone interact. energy: -0.712
local terms energy: -306.178513
where:
bonds (distance) C4'-P energy: -59.895
bonds (distance) P-C4' energy: -57.560
flat angles C4'-P-C4' energy: -68.705
flat angles P-C4'-P energy: -45.003
tors. eta vs tors. theta energy: -75.016
Dist. restrs. and SS energy: 2.650 (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: 2
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -968.328613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.328613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.385734 (E_RNA)
where:
Base-Base interactions energy: -688.321
where: short stacking energy: -287.671
Base-Backbone interact. energy: 4.738
local terms energy: -286.802962
where:
bonds (distance) C4'-P energy: -58.299
bonds (distance) P-C4' energy: -54.503
flat angles C4'-P-C4' energy: -61.665
flat angles P-C4'-P energy: -42.147
tors. eta vs tors. theta energy: -70.189
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: 10, replica: 3
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -919.933983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.933983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.147430 (E_RNA)
where:
Base-Base interactions energy: -658.338
where: short stacking energy: -269.821
Base-Backbone interact. energy: -2.016
local terms energy: -263.793542
where:
bonds (distance) C4'-P energy: -44.656
bonds (distance) P-C4' energy: -57.664
flat angles C4'-P-C4' energy: -58.452
flat angles P-C4'-P energy: -41.680
tors. eta vs tors. theta energy: -61.340
Dist. restrs. and SS energy: 4.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1286.196924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.196924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.445334 (E_RNA)
where:
Base-Base interactions energy: -904.709
where: short stacking energy: -385.163
Base-Backbone interact. energy: -0.921
local terms energy: -381.815291
where:
bonds (distance) C4'-P energy: -64.735
bonds (distance) P-C4' energy: -70.029
flat angles C4'-P-C4' energy: -77.175
flat angles P-C4'-P energy: -56.756
tors. eta vs tors. theta energy: -113.121
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: 2, replica: 10
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -1277.204916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.204916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.753152 (E_RNA)
where:
Base-Base interactions energy: -914.883
where: short stacking energy: -366.999
Base-Backbone interact. energy: -0.690
local terms energy: -362.180077
where:
bonds (distance) C4'-P energy: -63.515
bonds (distance) P-C4' energy: -66.722
flat angles C4'-P-C4' energy: -73.989
flat angles P-C4'-P energy: -54.865
tors. eta vs tors. theta energy: -103.089
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: 3, replica: 9
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -1236.941939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.941939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.205066 (E_RNA)
where:
Base-Base interactions energy: -862.534
where: short stacking energy: -369.518
Base-Backbone interact. energy: -1.528
local terms energy: -374.142670
where:
bonds (distance) C4'-P energy: -68.532
bonds (distance) P-C4' energy: -61.436
flat angles C4'-P-C4' energy: -74.410
flat angles P-C4'-P energy: -63.470
tors. eta vs tors. theta energy: -106.295
Dist. restrs. and SS energy: 1.263 (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: 7
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -1229.858649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.858649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.217830 (E_RNA)
where:
Base-Base interactions energy: -868.366
where: short stacking energy: -361.966
Base-Backbone interact. energy: -1.111
local terms energy: -361.741463
where:
bonds (distance) C4'-P energy: -62.280
bonds (distance) P-C4' energy: -59.734
flat angles C4'-P-C4' energy: -74.373
flat angles P-C4'-P energy: -61.492
tors. eta vs tors. theta energy: -103.863
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: 5, replica: 6
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -1207.939586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.939586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.812231 (E_RNA)
where:
Base-Base interactions energy: -856.167
where: short stacking energy: -340.822
Base-Backbone interact. energy: 0.179
local terms energy: -352.823400
where:
bonds (distance) C4'-P energy: -72.237
bonds (distance) P-C4' energy: -68.212
flat angles C4'-P-C4' energy: -70.138
flat angles P-C4'-P energy: -40.867
tors. eta vs tors. theta energy: -101.370
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -1136.673286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.673286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.763855 (E_RNA)
where:
Base-Base interactions energy: -782.569
where: short stacking energy: -337.630
Base-Backbone interact. energy: 4.247
local terms energy: -359.441603
where:
bonds (distance) C4'-P energy: -63.780
bonds (distance) P-C4' energy: -67.349
flat angles C4'-P-C4' energy: -73.242
flat angles P-C4'-P energy: -51.409
tors. eta vs tors. theta energy: -103.662
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -1006.531652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.531652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.462877 (E_RNA)
where:
Base-Base interactions energy: -698.926
where: short stacking energy: -278.238
Base-Backbone interact. energy: -0.618
local terms energy: -310.918803
where:
bonds (distance) C4'-P energy: -63.683
bonds (distance) P-C4' energy: -61.816
flat angles C4'-P-C4' energy: -67.298
flat angles P-C4'-P energy: -41.748
tors. eta vs tors. theta energy: -76.373
Dist. restrs. and SS energy: 3.931 (S_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: 56
Temperature: 1.250000
Total energy: -933.866918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.866918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.762135 (E_RNA)
where:
Base-Base interactions energy: -659.246
where: short stacking energy: -268.937
Base-Backbone interact. energy: 0.387
local terms energy: -278.902975
where:
bonds (distance) C4'-P energy: -43.988
bonds (distance) P-C4' energy: -55.490
flat angles C4'-P-C4' energy: -52.337
flat angles P-C4'-P energy: -47.687
tors. eta vs tors. theta energy: -79.401
Dist. restrs. and SS energy: 3.895 (S_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: 56
Temperature: 1.300000
Total energy: -947.803316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.803316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.395293 (E_RNA)
where:
Base-Base interactions energy: -657.479
where: short stacking energy: -259.193
Base-Backbone interact. energy: 0.020
local terms energy: -291.937159
where:
bonds (distance) C4'-P energy: -56.462
bonds (distance) P-C4' energy: -64.448
flat angles C4'-P-C4' energy: -58.096
flat angles P-C4'-P energy: -37.223
tors. eta vs tors. theta energy: -75.708
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: 2
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -943.523906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.523906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.190715 (E_RNA)
where:
Base-Base interactions energy: -672.501
where: short stacking energy: -268.726
Base-Backbone interact. energy: 1.192
local terms energy: -276.881066
where:
bonds (distance) C4'-P energy: -41.986
bonds (distance) P-C4' energy: -51.173
flat angles C4'-P-C4' energy: -67.094
flat angles P-C4'-P energy: -44.890
tors. eta vs tors. theta energy: -71.738
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: 5
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -1291.433311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.433311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.513119 (E_RNA)
where:
Base-Base interactions energy: -908.371
where: short stacking energy: -393.156
Base-Backbone interact. energy: -1.338
local terms energy: -382.804068
where:
bonds (distance) C4'-P energy: -66.224
bonds (distance) P-C4' energy: -65.418
flat angles C4'-P-C4' energy: -83.222
flat angles P-C4'-P energy: -56.045
tors. eta vs tors. theta energy: -111.895
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: 2, replica: 10
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -1284.835309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.835309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.776518 (E_RNA)
where:
Base-Base interactions energy: -922.745
where: short stacking energy: -375.550
Base-Backbone interact. energy: -1.331
local terms energy: -361.700953
where:
bonds (distance) C4'-P energy: -68.062
bonds (distance) P-C4' energy: -61.663
flat angles C4'-P-C4' energy: -72.127
flat angles P-C4'-P energy: -55.921
tors. eta vs tors. theta energy: -103.928
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -1210.269794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.269794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.535424 (E_RNA)
where:
Base-Base interactions energy: -844.387
where: short stacking energy: -345.157
Base-Backbone interact. energy: -0.713
local terms energy: -366.435307
where:
bonds (distance) C4'-P energy: -67.436
bonds (distance) P-C4' energy: -64.297
flat angles C4'-P-C4' energy: -78.139
flat angles P-C4'-P energy: -51.747
tors. eta vs tors. theta energy: -104.816
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: 4, replica: 7
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -1192.013003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.013003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.234065 (E_RNA)
where:
Base-Base interactions energy: -836.457
where: short stacking energy: -333.655
Base-Backbone interact. energy: 0.886
local terms energy: -357.663107
where:
bonds (distance) C4'-P energy: -67.722
bonds (distance) P-C4' energy: -67.996
flat angles C4'-P-C4' energy: -76.104
flat angles P-C4'-P energy: -51.218
tors. eta vs tors. theta energy: -94.623
Dist. restrs. and SS energy: 1.221 (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: 6
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -1208.289903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.289903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.570402 (E_RNA)
where:
Base-Base interactions energy: -852.927
where: short stacking energy: -356.739
Base-Backbone interact. energy: 0.406
local terms energy: -357.048650
where:
bonds (distance) C4'-P energy: -57.901
bonds (distance) P-C4' energy: -62.449
flat angles C4'-P-C4' energy: -75.009
flat angles P-C4'-P energy: -57.751
tors. eta vs tors. theta energy: -103.939
Dist. restrs. and SS energy: 1.280 (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: 8
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -1143.937470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.937470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.824751 (E_RNA)
where:
Base-Base interactions energy: -820.538
where: short stacking energy: -360.727
Base-Backbone interact. energy: -0.884
local terms energy: -323.402110
where:
bonds (distance) C4'-P energy: -49.932
bonds (distance) P-C4' energy: -58.771
flat angles C4'-P-C4' energy: -70.419
flat angles P-C4'-P energy: -41.049
tors. eta vs tors. theta energy: -103.231
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: 7, replica: 4
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -998.912989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.912989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.346318 (E_RNA)
where:
Base-Base interactions energy: -710.333
where: short stacking energy: -285.135
Base-Backbone interact. energy: -0.359
local terms energy: -289.654386
where:
bonds (distance) C4'-P energy: -61.553
bonds (distance) P-C4' energy: -49.005
flat angles C4'-P-C4' energy: -60.245
flat angles P-C4'-P energy: -48.035
tors. eta vs tors. theta energy: -70.816
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: 3
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -988.848881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.848881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.041073 (E_RNA)
where:
Base-Base interactions energy: -697.914
where: short stacking energy: -272.163
Base-Backbone interact. energy: -0.656
local terms energy: -293.471099
where:
bonds (distance) C4'-P energy: -49.645
bonds (distance) P-C4' energy: -62.760
flat angles C4'-P-C4' energy: -75.172
flat angles P-C4'-P energy: -37.072
tors. eta vs tors. theta energy: -68.822
Dist. restrs. and SS energy: 3.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -945.853211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.853211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.256212 (E_RNA)
where:
Base-Base interactions energy: -669.430
where: short stacking energy: -267.919
Base-Backbone interact. energy: -1.710
local terms energy: -278.116475
where:
bonds (distance) C4'-P energy: -48.295
bonds (distance) P-C4' energy: -54.828
flat angles C4'-P-C4' energy: -63.514
flat angles P-C4'-P energy: -38.202
tors. eta vs tors. theta energy: -73.277
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: 10, replica: 2
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -922.996735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.996735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.240921 (E_RNA)
where:
Base-Base interactions energy: -650.026
where: short stacking energy: -251.540
Base-Backbone interact. energy: 1.939
local terms energy: -277.154639
where:
bonds (distance) C4'-P energy: -59.380
bonds (distance) P-C4' energy: -56.134
flat angles C4'-P-C4' energy: -52.053
flat angles P-C4'-P energy: -45.716
tors. eta vs tors. theta energy: -63.872
Dist. restrs. and SS energy: 2.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1302.257693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.257693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.927977 (E_RNA)
where:
Base-Base interactions energy: -925.156
where: short stacking energy: -370.803
Base-Backbone interact. energy: -1.121
local terms energy: -376.650648
where:
bonds (distance) C4'-P energy: -74.606
bonds (distance) P-C4' energy: -66.894
flat angles C4'-P-C4' energy: -76.761
flat angles P-C4'-P energy: -57.906
tors. eta vs tors. theta energy: -100.483
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: 2, replica: 5
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -1260.018596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.018596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.305564 (E_RNA)
where:
Base-Base interactions energy: -891.853
where: short stacking energy: -386.321
Base-Backbone interact. energy: -0.293
local terms energy: -369.159714
where:
bonds (distance) C4'-P energy: -63.906
bonds (distance) P-C4' energy: -57.419
flat angles C4'-P-C4' energy: -71.651
flat angles P-C4'-P energy: -61.349
tors. eta vs tors. theta energy: -114.835
Dist. restrs. and SS energy: 1.287 (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: 9
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -1223.294147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.294147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.519164 (E_RNA)
where:
Base-Base interactions energy: -871.618
where: short stacking energy: -381.182
Base-Backbone interact. energy: -0.024
local terms energy: -351.877149
where:
bonds (distance) C4'-P energy: -65.105
bonds (distance) P-C4' energy: -65.650
flat angles C4'-P-C4' energy: -70.257
flat angles P-C4'-P energy: -48.952
tors. eta vs tors. theta energy: -101.914
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -1170.256591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.256591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.711996 (E_RNA)
where:
Base-Base interactions energy: -820.727
where: short stacking energy: -340.937
Base-Backbone interact. energy: 1.554
local terms energy: -351.538842
where:
bonds (distance) C4'-P energy: -58.819
bonds (distance) P-C4' energy: -68.119
flat angles C4'-P-C4' energy: -72.105
flat angles P-C4'-P energy: -52.673
tors. eta vs tors. theta energy: -99.824
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: 6
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -1222.286383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.286383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.908546 (E_RNA)
where:
Base-Base interactions energy: -870.951
where: short stacking energy: -361.964
Base-Backbone interact. energy: 0.298
local terms energy: -353.310197
where:
bonds (distance) C4'-P energy: -62.251
bonds (distance) P-C4' energy: -56.757
flat angles C4'-P-C4' energy: -81.793
flat angles P-C4'-P energy: -51.954
tors. eta vs tors. theta energy: -100.555
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -1094.747433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.747433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.694640 (E_RNA)
where:
Base-Base interactions energy: -757.475
where: short stacking energy: -318.295
Base-Backbone interact. energy: -2.686
local terms energy: -335.533331
where:
bonds (distance) C4'-P energy: -63.645
bonds (distance) P-C4' energy: -61.189
flat angles C4'-P-C4' energy: -71.444
flat angles P-C4'-P energy: -44.335
tors. eta vs tors. theta energy: -94.921
Dist. restrs. and SS energy: 0.947 (S_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: 58
Temperature: 1.200000
Total energy: -1014.334042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.334042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.327242 (E_RNA)
where:
Base-Base interactions energy: -722.154
where: short stacking energy: -291.317
Base-Backbone interact. energy: -0.719
local terms energy: -298.453752
where:
bonds (distance) C4'-P energy: -47.698
bonds (distance) P-C4' energy: -56.127
flat angles C4'-P-C4' energy: -69.912
flat angles P-C4'-P energy: -45.518
tors. eta vs tors. theta energy: -79.199
Dist. restrs. and SS energy: 6.993 (S_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: 58
Temperature: 1.250000
Total energy: -977.940659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.940659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.461582 (E_RNA)
where:
Base-Base interactions energy: -696.579
where: short stacking energy: -276.590
Base-Backbone interact. energy: -0.681
local terms energy: -283.201280
where:
bonds (distance) C4'-P energy: -54.515
bonds (distance) P-C4' energy: -57.208
flat angles C4'-P-C4' energy: -64.024
flat angles P-C4'-P energy: -39.227
tors. eta vs tors. theta energy: -68.228
Dist. restrs. and SS energy: 2.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -935.065986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.065986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.949738 (E_RNA)
where:
Base-Base interactions energy: -649.214
where: short stacking energy: -263.435
Base-Backbone interact. energy: -0.209
local terms energy: -292.526055
where:
bonds (distance) C4'-P energy: -53.028
bonds (distance) P-C4' energy: -59.631
flat angles C4'-P-C4' energy: -59.597
flat angles P-C4'-P energy: -46.107
tors. eta vs tors. theta energy: -74.163
Dist. restrs. and SS energy: 6.884 (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: 2
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -933.214028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.214028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.954958 (E_RNA)
where:
Base-Base interactions energy: -669.749
where: short stacking energy: -276.205
Base-Backbone interact. energy: 0.152
local terms energy: -267.357939
where:
bonds (distance) C4'-P energy: -41.302
bonds (distance) P-C4' energy: -68.851
flat angles C4'-P-C4' energy: -59.755
flat angles P-C4'-P energy: -33.564
tors. eta vs tors. theta energy: -63.886
Dist. restrs. and SS energy: 3.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -1304.355047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.355047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.919844 (E_RNA)
where:
Base-Base interactions energy: -920.908
where: short stacking energy: -376.444
Base-Backbone interact. energy: -1.174
local terms energy: -383.837152
where:
bonds (distance) C4'-P energy: -63.298
bonds (distance) P-C4' energy: -75.313
flat angles C4'-P-C4' energy: -81.376
flat angles P-C4'-P energy: -61.666
tors. eta vs tors. theta energy: -102.185
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: 2, replica: 5
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -1273.207854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.207854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.656473 (E_RNA)
where:
Base-Base interactions energy: -894.839
where: short stacking energy: -379.675
Base-Backbone interact. energy: -0.333
local terms energy: -379.483610
where:
bonds (distance) C4'-P energy: -70.502
bonds (distance) P-C4' energy: -68.354
flat angles C4'-P-C4' energy: -73.836
flat angles P-C4'-P energy: -54.788
tors. eta vs tors. theta energy: -112.004
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: 3, replica: 9
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -1218.610542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.610542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.755426 (E_RNA)
where:
Base-Base interactions energy: -853.095
where: short stacking energy: -361.991
Base-Backbone interact. energy: -0.369
local terms energy: -366.291878
where:
bonds (distance) C4'-P energy: -66.000
bonds (distance) P-C4' energy: -71.842
flat angles C4'-P-C4' energy: -75.767
flat angles P-C4'-P energy: -49.919
tors. eta vs tors. theta energy: -102.764
Dist. restrs. and SS energy: 1.145 (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: 7
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -1194.498648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.498648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.553175 (E_RNA)
where:
Base-Base interactions energy: -828.176
where: short stacking energy: -352.567
Base-Backbone interact. energy: -1.034
local terms energy: -366.343600
where:
bonds (distance) C4'-P energy: -65.180
bonds (distance) P-C4' energy: -75.361
flat angles C4'-P-C4' energy: -76.762
flat angles P-C4'-P energy: -44.311
tors. eta vs tors. theta energy: -104.729
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: 5, replica: 6
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -1173.960122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.960122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.864242 (E_RNA)
where:
Base-Base interactions energy: -844.274
where: short stacking energy: -351.486
Base-Backbone interact. energy: -0.470
local terms energy: -330.121094
where:
bonds (distance) C4'-P energy: -56.952
bonds (distance) P-C4' energy: -58.186
flat angles C4'-P-C4' energy: -73.359
flat angles P-C4'-P energy: -42.811
tors. eta vs tors. theta energy: -98.813
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: 6, replica: 8
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -1120.912661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.912661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.018168 (E_RNA)
where:
Base-Base interactions energy: -809.164
where: short stacking energy: -337.211
Base-Backbone interact. energy: -1.249
local terms energy: -311.604882
where:
bonds (distance) C4'-P energy: -55.952
bonds (distance) P-C4' energy: -42.898
flat angles C4'-P-C4' energy: -69.907
flat angles P-C4'-P energy: -44.380
tors. eta vs tors. theta energy: -98.468
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: 7, replica: 3
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -1038.900426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.900426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.347908 (E_RNA)
where:
Base-Base interactions energy: -727.542
where: short stacking energy: -300.431
Base-Backbone interact. energy: 0.250
local terms energy: -314.589505
where:
bonds (distance) C4'-P energy: -58.631
bonds (distance) P-C4' energy: -72.848
flat angles C4'-P-C4' energy: -66.043
flat angles P-C4'-P energy: -44.718
tors. eta vs tors. theta energy: -72.350
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -1024.570050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.570050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.977143 (E_RNA)
where:
Base-Base interactions energy: -727.714
where: short stacking energy: -301.154
Base-Backbone interact. energy: 0.451
local terms energy: -299.714127
where:
bonds (distance) C4'-P energy: -55.425
bonds (distance) P-C4' energy: -65.976
flat angles C4'-P-C4' energy: -64.429
flat angles P-C4'-P energy: -39.934
tors. eta vs tors. theta energy: -73.950
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -909.250687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.250687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.580935 (E_RNA)
where:
Base-Base interactions energy: -639.121
where: short stacking energy: -257.676
Base-Backbone interact. energy: -1.247
local terms energy: -275.212556
where:
bonds (distance) C4'-P energy: -50.544
bonds (distance) P-C4' energy: -50.477
flat angles C4'-P-C4' energy: -64.880
flat angles P-C4'-P energy: -43.648
tors. eta vs tors. theta energy: -65.664
Dist. restrs. and SS energy: 6.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -910.631131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.631131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.031502 (E_RNA)
where:
Base-Base interactions energy: -632.073
where: short stacking energy: -274.548
Base-Backbone interact. energy: 4.456
local terms energy: -288.414442
where:
bonds (distance) C4'-P energy: -54.472
bonds (distance) P-C4' energy: -58.631
flat angles C4'-P-C4' energy: -59.290
flat angles P-C4'-P energy: -46.761
tors. eta vs tors. theta energy: -69.260
Dist. restrs. and SS energy: 5.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1308.453595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.453595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.789416 (E_RNA)
where:
Base-Base interactions energy: -932.839
where: short stacking energy: -385.468
Base-Backbone interact. energy: 3.013
local terms energy: -379.963448
where:
bonds (distance) C4'-P energy: -64.699
bonds (distance) P-C4' energy: -69.102
flat angles C4'-P-C4' energy: -82.174
flat angles P-C4'-P energy: -57.939
tors. eta vs tors. theta energy: -106.048
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: 2, replica: 5
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -1268.618041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.618041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.443998 (E_RNA)
where:
Base-Base interactions energy: -882.858
where: short stacking energy: -378.640
Base-Backbone interact. energy: -0.249
local terms energy: -386.336289
where:
bonds (distance) C4'-P energy: -74.869
bonds (distance) P-C4' energy: -68.379
flat angles C4'-P-C4' energy: -74.931
flat angles P-C4'-P energy: -54.982
tors. eta vs tors. theta energy: -113.175
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: 9
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -1239.937723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.937723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.672112 (E_RNA)
where:
Base-Base interactions energy: -885.299
where: short stacking energy: -371.674
Base-Backbone interact. energy: -0.684
local terms energy: -354.689030
where:
bonds (distance) C4'-P energy: -56.697
bonds (distance) P-C4' energy: -65.537
flat angles C4'-P-C4' energy: -71.151
flat angles P-C4'-P energy: -52.638
tors. eta vs tors. theta energy: -108.667
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: 4, replica: 7
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -1193.630422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.630422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.984171 (E_RNA)
where:
Base-Base interactions energy: -835.598
where: short stacking energy: -348.112
Base-Backbone interact. energy: -1.333
local terms energy: -359.053240
where:
bonds (distance) C4'-P energy: -67.664
bonds (distance) P-C4' energy: -62.636
flat angles C4'-P-C4' energy: -75.935
flat angles P-C4'-P energy: -43.176
tors. eta vs tors. theta energy: -109.642
Dist. restrs. and SS energy: 2.354 (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: 8
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -1142.238338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.238338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.073234 (E_RNA)
where:
Base-Base interactions energy: -805.689
where: short stacking energy: -338.870
Base-Backbone interact. energy: 0.424
local terms energy: -337.807892
where:
bonds (distance) C4'-P energy: -59.476
bonds (distance) P-C4' energy: -55.103
flat angles C4'-P-C4' energy: -72.024
flat angles P-C4'-P energy: -52.591
tors. eta vs tors. theta energy: -98.614
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: 6, replica: 6
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -1126.035878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.035878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.334913 (E_RNA)
where:
Base-Base interactions energy: -800.170
where: short stacking energy: -330.779
Base-Backbone interact. energy: -1.205
local terms energy: -324.960317
where:
bonds (distance) C4'-P energy: -58.108
bonds (distance) P-C4' energy: -70.189
flat angles C4'-P-C4' energy: -65.881
flat angles P-C4'-P energy: -43.001
tors. eta vs tors. theta energy: -87.782
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: 60
Temperature: 1.200000
Total energy: -1021.475394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.475394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.186740 (E_RNA)
where:
Base-Base interactions energy: -728.083
where: short stacking energy: -280.354
Base-Backbone interact. energy: -1.382
local terms energy: -296.721837
where:
bonds (distance) C4'-P energy: -59.908
bonds (distance) P-C4' energy: -61.042
flat angles C4'-P-C4' energy: -63.493
flat angles P-C4'-P energy: -41.720
tors. eta vs tors. theta energy: -70.559
Dist. restrs. and SS energy: 4.711 (S_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: 60
Temperature: 1.250000
Total energy: -1022.450721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.450721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.553315 (E_RNA)
where:
Base-Base interactions energy: -731.513
where: short stacking energy: -293.075
Base-Backbone interact. energy: 2.649
local terms energy: -295.688903
where:
bonds (distance) C4'-P energy: -60.092
bonds (distance) P-C4' energy: -64.820
flat angles C4'-P-C4' energy: -51.697
flat angles P-C4'-P energy: -39.896
tors. eta vs tors. theta energy: -79.183
Dist. restrs. and SS energy: 2.103 (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: 1
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -986.211929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.211929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.346897 (E_RNA)
where:
Base-Base interactions energy: -703.978
where: short stacking energy: -295.805
Base-Backbone interact. energy: -0.468
local terms energy: -282.900741
where:
bonds (distance) C4'-P energy: -53.360
bonds (distance) P-C4' energy: -41.289
flat angles C4'-P-C4' energy: -64.446
flat angles P-C4'-P energy: -46.254
tors. eta vs tors. theta energy: -77.551
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -895.677007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.677007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.855779 (E_RNA)
where:
Base-Base interactions energy: -633.107
where: short stacking energy: -263.388
Base-Backbone interact. energy: -1.306
local terms energy: -268.442704
where:
bonds (distance) C4'-P energy: -63.429
bonds (distance) P-C4' energy: -46.115
flat angles C4'-P-C4' energy: -69.343
flat angles P-C4'-P energy: -29.531
tors. eta vs tors. theta energy: -60.025
Dist. restrs. and SS energy: 7.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -1299.388169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.388169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.577144 (E_RNA)
where:
Base-Base interactions energy: -912.462
where: short stacking energy: -383.651
Base-Backbone interact. energy: -0.478
local terms energy: -387.637131
where:
bonds (distance) C4'-P energy: -71.811
bonds (distance) P-C4' energy: -68.152
flat angles C4'-P-C4' energy: -82.932
flat angles P-C4'-P energy: -53.727
tors. eta vs tors. theta energy: -111.015
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -1274.425566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.425566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.576900 (E_RNA)
where:
Base-Base interactions energy: -905.241
where: short stacking energy: -366.375
Base-Backbone interact. energy: 0.232
local terms energy: -370.567686
where:
bonds (distance) C4'-P energy: -58.762
bonds (distance) P-C4' energy: -60.952
flat angles C4'-P-C4' energy: -77.226
flat angles P-C4'-P energy: -64.733
tors. eta vs tors. theta energy: -108.894
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: 3, replica: 5
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -1264.501202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.501202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.136693 (E_RNA)
where:
Base-Base interactions energy: -907.848
where: short stacking energy: -380.513
Base-Backbone interact. energy: -0.181
local terms energy: -357.107856
where:
bonds (distance) C4'-P energy: -59.692
bonds (distance) P-C4' energy: -63.793
flat angles C4'-P-C4' energy: -74.171
flat angles P-C4'-P energy: -46.285
tors. eta vs tors. theta energy: -113.167
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: 4, replica: 7
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -1218.147111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.147111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.806248 (E_RNA)
where:
Base-Base interactions energy: -864.740
where: short stacking energy: -368.326
Base-Backbone interact. energy: -0.436
local terms energy: -353.630112
where:
bonds (distance) C4'-P energy: -60.211
bonds (distance) P-C4' energy: -57.646
flat angles C4'-P-C4' energy: -77.489
flat angles P-C4'-P energy: -52.243
tors. eta vs tors. theta energy: -106.041
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: 5, replica: 8
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -1150.336819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.336819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.332872 (E_RNA)
where:
Base-Base interactions energy: -817.596
where: short stacking energy: -357.343
Base-Backbone interact. energy: -0.774
local terms energy: -332.962628
where:
bonds (distance) C4'-P energy: -51.115
bonds (distance) P-C4' energy: -53.345
flat angles C4'-P-C4' energy: -70.836
flat angles P-C4'-P energy: -50.678
tors. eta vs tors. theta energy: -106.989
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: 6, replica: 6
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -1082.521508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.521508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.490071 (E_RNA)
where:
Base-Base interactions energy: -772.425
where: short stacking energy: -304.192
Base-Backbone interact. energy: -0.557
local terms energy: -310.508991
where:
bonds (distance) C4'-P energy: -63.165
bonds (distance) P-C4' energy: -52.832
flat angles C4'-P-C4' energy: -70.838
flat angles P-C4'-P energy: -44.263
tors. eta vs tors. theta energy: -79.412
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: 7, replica: 3
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -1023.077872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.077872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.568566 (E_RNA)
where:
Base-Base interactions energy: -712.689
where: short stacking energy: -293.399
Base-Backbone interact. energy: 1.483
local terms energy: -313.362211
where:
bonds (distance) C4'-P energy: -51.208
bonds (distance) P-C4' energy: -67.112
flat angles C4'-P-C4' energy: -72.274
flat angles P-C4'-P energy: -46.119
tors. eta vs tors. theta energy: -76.649
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: 8, replica: 1
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -1014.564090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.564090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.128588 (E_RNA)
where:
Base-Base interactions energy: -718.510
where: short stacking energy: -287.426
Base-Backbone interact. energy: -1.937
local terms energy: -296.681767
where:
bonds (distance) C4'-P energy: -57.481
bonds (distance) P-C4' energy: -61.392
flat angles C4'-P-C4' energy: -68.690
flat angles P-C4'-P energy: -32.829
tors. eta vs tors. theta energy: -76.289
Dist. restrs. and SS energy: 2.564 (S_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: 61
Temperature: 1.300000
Total energy: -971.128435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.128435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.407653 (E_RNA)
where:
Base-Base interactions energy: -691.810
where: short stacking energy: -275.403
Base-Backbone interact. energy: 1.804
local terms energy: -282.401492
where:
bonds (distance) C4'-P energy: -51.536
bonds (distance) P-C4' energy: -63.420
flat angles C4'-P-C4' energy: -63.398
flat angles P-C4'-P energy: -32.599
tors. eta vs tors. theta energy: -71.448
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: 10, replica: 2
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -909.862309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.862309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.740197 (E_RNA)
where:
Base-Base interactions energy: -639.473
where: short stacking energy: -270.573
Base-Backbone interact. energy: 3.477
local terms energy: -278.745068
where:
bonds (distance) C4'-P energy: -50.098
bonds (distance) P-C4' energy: -50.426
flat angles C4'-P-C4' energy: -64.153
flat angles P-C4'-P energy: -42.989
tors. eta vs tors. theta energy: -71.078
Dist. restrs. and SS energy: 4.878 (S_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: 62
Temperature: 0.900000
Total energy: -1292.110466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.110466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.230910 (E_RNA)
where:
Base-Base interactions energy: -923.038
where: short stacking energy: -382.740
Base-Backbone interact. energy: -0.959
local terms energy: -369.234305
where:
bonds (distance) C4'-P energy: -68.366
bonds (distance) P-C4' energy: -58.800
flat angles C4'-P-C4' energy: -80.421
flat angles P-C4'-P energy: -56.323
tors. eta vs tors. theta energy: -105.325
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: 9
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -1284.953016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.953016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.754180 (E_RNA)
where:
Base-Base interactions energy: -900.874
where: short stacking energy: -380.310
Base-Backbone interact. energy: 0.067
local terms energy: -384.946501
where:
bonds (distance) C4'-P energy: -67.971
bonds (distance) P-C4' energy: -68.074
flat angles C4'-P-C4' energy: -76.780
flat angles P-C4'-P energy: -59.273
tors. eta vs tors. theta energy: -112.849
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: 3, replica: 5
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -1264.115220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.115220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.286726 (E_RNA)
where:
Base-Base interactions energy: -898.827
where: short stacking energy: -385.530
Base-Backbone interact. energy: 0.031
local terms energy: -366.490454
where:
bonds (distance) C4'-P energy: -63.865
bonds (distance) P-C4' energy: -58.324
flat angles C4'-P-C4' energy: -78.512
flat angles P-C4'-P energy: -46.247
tors. eta vs tors. theta energy: -119.544
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: 4, replica: 7
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -1202.423668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.423668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.848987 (E_RNA)
where:
Base-Base interactions energy: -834.442
where: short stacking energy: -345.798
Base-Backbone interact. energy: -1.546
local terms energy: -366.861259
where:
bonds (distance) C4'-P energy: -69.073
bonds (distance) P-C4' energy: -73.248
flat angles C4'-P-C4' energy: -71.132
flat angles P-C4'-P energy: -48.082
tors. eta vs tors. theta energy: -105.326
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -1156.948834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.948834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.488998 (E_RNA)
where:
Base-Base interactions energy: -813.891
where: short stacking energy: -343.195
Base-Backbone interact. energy: -0.553
local terms energy: -343.044382
where:
bonds (distance) C4'-P energy: -59.474
bonds (distance) P-C4' energy: -65.198
flat angles C4'-P-C4' energy: -72.654
flat angles P-C4'-P energy: -46.912
tors. eta vs tors. theta energy: -98.807
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: 6
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -1091.667978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.667978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.941464 (E_RNA)
where:
Base-Base interactions energy: -765.848
where: short stacking energy: -307.162
Base-Backbone interact. energy: 0.451
local terms energy: -327.544598
where:
bonds (distance) C4'-P energy: -58.342
bonds (distance) P-C4' energy: -64.474
flat angles C4'-P-C4' energy: -74.254
flat angles P-C4'-P energy: -38.886
tors. eta vs tors. theta energy: -91.589
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -1020.231327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.231327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.250857 (E_RNA)
where:
Base-Base interactions energy: -730.799
where: short stacking energy: -297.054
Base-Backbone interact. energy: -1.543
local terms energy: -290.909762
where:
bonds (distance) C4'-P energy: -48.479
bonds (distance) P-C4' energy: -58.876
flat angles C4'-P-C4' energy: -67.624
flat angles P-C4'-P energy: -36.683
tors. eta vs tors. theta energy: -79.248
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: 8, replica: 1
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -1006.221946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.221946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.160407 (E_RNA)
where:
Base-Base interactions energy: -701.471
where: short stacking energy: -268.871
Base-Backbone interact. energy: -1.470
local terms energy: -306.219061
where:
bonds (distance) C4'-P energy: -60.028
bonds (distance) P-C4' energy: -59.401
flat angles C4'-P-C4' energy: -73.057
flat angles P-C4'-P energy: -43.442
tors. eta vs tors. theta energy: -70.291
Dist. restrs. and SS energy: 2.938 (S_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: 62
Temperature: 1.300000
Total energy: -940.051466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.051466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.432967 (E_RNA)
where:
Base-Base interactions energy: -669.019
where: short stacking energy: -279.668
Base-Backbone interact. energy: 1.768
local terms energy: -276.181921
where:
bonds (distance) C4'-P energy: -50.058
bonds (distance) P-C4' energy: -48.707
flat angles C4'-P-C4' energy: -63.244
flat angles P-C4'-P energy: -42.011
tors. eta vs tors. theta energy: -72.162
Dist. restrs. and SS energy: 3.382 (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: 62
Temperature: 1.350000
Total energy: -905.766260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.766260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.291922 (E_RNA)
where:
Base-Base interactions energy: -639.122
where: short stacking energy: -240.267
Base-Backbone interact. energy: 0.584
local terms energy: -268.754099
where:
bonds (distance) C4'-P energy: -52.621
bonds (distance) P-C4' energy: -56.159
flat angles C4'-P-C4' energy: -53.400
flat angles P-C4'-P energy: -51.774
tors. eta vs tors. theta energy: -54.799
Dist. restrs. and SS energy: 1.526 (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: 10
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1301.197716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.197716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.563359 (E_RNA)
where:
Base-Base interactions energy: -917.828
where: short stacking energy: -371.549
Base-Backbone interact. energy: -0.843
local terms energy: -382.892040
where:
bonds (distance) C4'-P energy: -67.403
bonds (distance) P-C4' energy: -73.867
flat angles C4'-P-C4' energy: -77.286
flat angles P-C4'-P energy: -57.633
tors. eta vs tors. theta energy: -106.702
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: 2, replica: 9
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -1269.513080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.513080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.648207 (E_RNA)
where:
Base-Base interactions energy: -898.058
where: short stacking energy: -375.170
Base-Backbone interact. energy: -0.262
local terms energy: -372.328798
where:
bonds (distance) C4'-P energy: -70.674
bonds (distance) P-C4' energy: -57.818
flat angles C4'-P-C4' energy: -77.440
flat angles P-C4'-P energy: -55.136
tors. eta vs tors. theta energy: -111.260
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -1250.683296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.683296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.525671 (E_RNA)
where:
Base-Base interactions energy: -874.361
where: short stacking energy: -365.719
Base-Backbone interact. energy: -0.675
local terms energy: -376.489692
where:
bonds (distance) C4'-P energy: -70.248
bonds (distance) P-C4' energy: -63.354
flat angles C4'-P-C4' energy: -77.117
flat angles P-C4'-P energy: -56.370
tors. eta vs tors. theta energy: -109.401
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: 63
Temperature: 1.050000
Total energy: -1224.950147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.950147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.574115 (E_RNA)
where:
Base-Base interactions energy: -857.517
where: short stacking energy: -355.173
Base-Backbone interact. energy: 0.892
local terms energy: -368.948887
where:
bonds (distance) C4'-P energy: -71.053
bonds (distance) P-C4' energy: -60.119
flat angles C4'-P-C4' energy: -73.127
flat angles P-C4'-P energy: -59.266
tors. eta vs tors. theta energy: -105.383
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -1184.253697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.253697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.745089 (E_RNA)
where:
Base-Base interactions energy: -830.525
where: short stacking energy: -344.740
Base-Backbone interact. energy: -1.534
local terms energy: -352.685844
where:
bonds (distance) C4'-P energy: -65.024
bonds (distance) P-C4' energy: -62.870
flat angles C4'-P-C4' energy: -77.840
flat angles P-C4'-P energy: -49.750
tors. eta vs tors. theta energy: -97.201
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -1084.407886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.407886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.340021 (E_RNA)
where:
Base-Base interactions energy: -775.198
where: short stacking energy: -323.079
Base-Backbone interact. energy: -1.797
local terms energy: -308.345326
where:
bonds (distance) C4'-P energy: -53.421
bonds (distance) P-C4' energy: -62.946
flat angles C4'-P-C4' energy: -62.679
flat angles P-C4'-P energy: -45.463
tors. eta vs tors. theta energy: -83.838
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: 3
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -1011.291090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.291090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.755405 (E_RNA)
where:
Base-Base interactions energy: -719.805
where: short stacking energy: -310.037
Base-Backbone interact. energy: 0.145
local terms energy: -295.095672
where:
bonds (distance) C4'-P energy: -55.463
bonds (distance) P-C4' energy: -52.921
flat angles C4'-P-C4' energy: -67.422
flat angles P-C4'-P energy: -41.495
tors. eta vs tors. theta energy: -77.795
Dist. restrs. and SS energy: 3.464 (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: 2
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -960.912646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.912646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.840202 (E_RNA)
where:
Base-Base interactions energy: -680.246
where: short stacking energy: -294.152
Base-Backbone interact. energy: 8.056
local terms energy: -293.650957
where:
bonds (distance) C4'-P energy: -51.913
bonds (distance) P-C4' energy: -54.350
flat angles C4'-P-C4' energy: -68.934
flat angles P-C4'-P energy: -40.519
tors. eta vs tors. theta energy: -77.935
Dist. restrs. and SS energy: 4.928 (S_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: 63
Temperature: 1.300000
Total energy: -968.440723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.440723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.556252 (E_RNA)
where:
Base-Base interactions energy: -680.966
where: short stacking energy: -276.655
Base-Backbone interact. energy: -0.937
local terms energy: -288.652816
where:
bonds (distance) C4'-P energy: -57.347
bonds (distance) P-C4' energy: -60.100
flat angles C4'-P-C4' energy: -63.889
flat angles P-C4'-P energy: -40.858
tors. eta vs tors. theta energy: -66.459
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -962.287679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.287679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.829183 (E_RNA)
where:
Base-Base interactions energy: -695.081
where: short stacking energy: -276.843
Base-Backbone interact. energy: 2.086
local terms energy: -273.834271
where:
bonds (distance) C4'-P energy: -54.723
bonds (distance) P-C4' energy: -52.373
flat angles C4'-P-C4' energy: -61.786
flat angles P-C4'-P energy: -40.037
tors. eta vs tors. theta energy: -64.915
Dist. restrs. and SS energy: 4.542 (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: 10
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -1309.507893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.507893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.987770 (E_RNA)
where:
Base-Base interactions energy: -926.557
where: short stacking energy: -369.486
Base-Backbone interact. energy: -2.448
local terms energy: -380.983029
where:
bonds (distance) C4'-P energy: -76.649
bonds (distance) P-C4' energy: -64.421
flat angles C4'-P-C4' energy: -77.688
flat angles P-C4'-P energy: -62.134
tors. eta vs tors. theta energy: -100.091
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: 9
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -1264.928691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.928691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.732346 (E_RNA)
where:
Base-Base interactions energy: -897.101
where: short stacking energy: -373.198
Base-Backbone interact. energy: -0.264
local terms energy: -368.367875
where:
bonds (distance) C4'-P energy: -64.440
bonds (distance) P-C4' energy: -60.479
flat angles C4'-P-C4' energy: -74.719
flat angles P-C4'-P energy: -55.594
tors. eta vs tors. theta energy: -113.137
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: 3, replica: 5
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -1260.680333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.680333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.524885 (E_RNA)
where:
Base-Base interactions energy: -904.137
where: short stacking energy: -379.241
Base-Backbone interact. energy: -0.761
local terms energy: -356.627505
where:
bonds (distance) C4'-P energy: -52.082
bonds (distance) P-C4' energy: -70.249
flat angles C4'-P-C4' energy: -69.348
flat angles P-C4'-P energy: -51.173
tors. eta vs tors. theta energy: -113.776
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: 4, replica: 7
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -1205.807548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.807548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.074502 (E_RNA)
where:
Base-Base interactions energy: -836.268
where: short stacking energy: -357.265
Base-Backbone interact. energy: -0.562
local terms energy: -370.244057
where:
bonds (distance) C4'-P energy: -61.332
bonds (distance) P-C4' energy: -71.618
flat angles C4'-P-C4' energy: -75.717
flat angles P-C4'-P energy: -62.955
tors. eta vs tors. theta energy: -98.621
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: 5, replica: 8
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -1188.110935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.110935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.737448 (E_RNA)
where:
Base-Base interactions energy: -842.105
where: short stacking energy: -354.707
Base-Backbone interact. energy: -0.398
local terms energy: -347.234422
where:
bonds (distance) C4'-P energy: -58.843
bonds (distance) P-C4' energy: -62.985
flat angles C4'-P-C4' energy: -71.144
flat angles P-C4'-P energy: -48.834
tors. eta vs tors. theta energy: -105.428
Dist. restrs. and SS energy: 1.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -1090.012047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.012047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.785781 (E_RNA)
where:
Base-Base interactions energy: -777.741
where: short stacking energy: -323.764
Base-Backbone interact. energy: 0.434
local terms energy: -313.478236
where:
bonds (distance) C4'-P energy: -64.991
bonds (distance) P-C4' energy: -59.954
flat angles C4'-P-C4' energy: -62.964
flat angles P-C4'-P energy: -38.761
tors. eta vs tors. theta energy: -86.808
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: 7, replica: 2
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -990.957944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.957944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.009540 (E_RNA)
where:
Base-Base interactions energy: -697.831
where: short stacking energy: -287.688
Base-Backbone interact. energy: 4.282
local terms energy: -299.460596
where:
bonds (distance) C4'-P energy: -57.749
bonds (distance) P-C4' energy: -62.276
flat angles C4'-P-C4' energy: -63.575
flat angles P-C4'-P energy: -39.193
tors. eta vs tors. theta energy: -76.667
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -951.726945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.726945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.645310 (E_RNA)
where:
Base-Base interactions energy: -677.621
where: short stacking energy: -279.651
Base-Backbone interact. energy: 1.602
local terms energy: -280.626509
where:
bonds (distance) C4'-P energy: -47.466
bonds (distance) P-C4' energy: -48.455
flat angles C4'-P-C4' energy: -69.447
flat angles P-C4'-P energy: -42.265
tors. eta vs tors. theta energy: -72.994
Dist. restrs. and SS energy: 4.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -1001.407397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.407397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.759737 (E_RNA)
where:
Base-Base interactions energy: -731.162
where: short stacking energy: -294.647
Base-Backbone interact. energy: -0.825
local terms energy: -272.772794
where:
bonds (distance) C4'-P energy: -57.202
bonds (distance) P-C4' energy: -42.974
flat angles C4'-P-C4' energy: -65.725
flat angles P-C4'-P energy: -33.533
tors. eta vs tors. theta energy: -73.339
Dist. restrs. and SS energy: 3.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -930.740871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.740871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.311309 (E_RNA)
where:
Base-Base interactions energy: -657.988
where: short stacking energy: -280.062
Base-Backbone interact. energy: -2.764
local terms energy: -272.558726
where:
bonds (distance) C4'-P energy: -55.791
bonds (distance) P-C4' energy: -48.253
flat angles C4'-P-C4' energy: -65.883
flat angles P-C4'-P energy: -31.191
tors. eta vs tors. theta energy: -71.441
Dist. restrs. and SS energy: 2.570 (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: 10
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -1302.258213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.258213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.170643 (E_RNA)
where:
Base-Base interactions energy: -927.826
where: short stacking energy: -377.725
Base-Backbone interact. energy: -2.383
local terms energy: -372.961267
where:
bonds (distance) C4'-P energy: -62.534
bonds (distance) P-C4' energy: -76.091
flat angles C4'-P-C4' energy: -75.802
flat angles P-C4'-P energy: -57.407
tors. eta vs tors. theta energy: -101.127
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: 2, replica: 5
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -1272.443651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.443651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.264462 (E_RNA)
where:
Base-Base interactions energy: -890.805
where: short stacking energy: -384.567
Base-Backbone interact. energy: -0.427
local terms energy: -382.032180
where:
bonds (distance) C4'-P energy: -67.451
bonds (distance) P-C4' energy: -69.275
flat angles C4'-P-C4' energy: -77.500
flat angles P-C4'-P energy: -57.313
tors. eta vs tors. theta energy: -110.494
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: 3, replica: 9
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -1259.259397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.259397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.941672 (E_RNA)
where:
Base-Base interactions energy: -888.903
where: short stacking energy: -364.456
Base-Backbone interact. energy: 2.507
local terms energy: -373.545643
where:
bonds (distance) C4'-P energy: -58.314
bonds (distance) P-C4' energy: -66.905
flat angles C4'-P-C4' energy: -79.971
flat angles P-C4'-P energy: -53.237
tors. eta vs tors. theta energy: -115.118
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: 7
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -1220.942506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.942506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.728950 (E_RNA)
where:
Base-Base interactions energy: -879.362
where: short stacking energy: -359.356
Base-Backbone interact. energy: -0.442
local terms energy: -341.925460
where:
bonds (distance) C4'-P energy: -55.971
bonds (distance) P-C4' energy: -57.363
flat angles C4'-P-C4' energy: -79.152
flat angles P-C4'-P energy: -48.017
tors. eta vs tors. theta energy: -101.422
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: 5, replica: 8
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -1199.653881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.653881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.914572 (E_RNA)
where:
Base-Base interactions energy: -850.527
where: short stacking energy: -362.275
Base-Backbone interact. energy: 0.293
local terms energy: -350.680390
where:
bonds (distance) C4'-P energy: -51.232
bonds (distance) P-C4' energy: -60.582
flat angles C4'-P-C4' energy: -82.174
flat angles P-C4'-P energy: -46.963
tors. eta vs tors. theta energy: -109.730
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: 6, replica: 6
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -1098.931164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.931164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.379646 (E_RNA)
where:
Base-Base interactions energy: -770.670
where: short stacking energy: -310.220
Base-Backbone interact. energy: -0.707
local terms energy: -329.002606
where:
bonds (distance) C4'-P energy: -56.846
bonds (distance) P-C4' energy: -69.432
flat angles C4'-P-C4' energy: -69.747
flat angles P-C4'-P energy: -45.320
tors. eta vs tors. theta energy: -87.658
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -1006.001993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.001993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.170767 (E_RNA)
where:
Base-Base interactions energy: -729.410
where: short stacking energy: -302.413
Base-Backbone interact. energy: -1.143
local terms energy: -277.617448
where:
bonds (distance) C4'-P energy: -54.413
bonds (distance) P-C4' energy: -52.550
flat angles C4'-P-C4' energy: -62.481
flat angles P-C4'-P energy: -43.639
tors. eta vs tors. theta energy: -64.534
Dist. restrs. and SS energy: 2.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -1035.041186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.041186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.729256 (E_RNA)
where:
Base-Base interactions energy: -750.469
where: short stacking energy: -295.470
Base-Backbone interact. energy: 1.633
local terms energy: -288.893975
where:
bonds (distance) C4'-P energy: -40.517
bonds (distance) P-C4' energy: -51.625
flat angles C4'-P-C4' energy: -69.708
flat angles P-C4'-P energy: -46.350
tors. eta vs tors. theta energy: -80.694
Dist. restrs. and SS energy: 2.688 (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: 65
Temperature: 1.300000
Total energy: -971.287458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.287458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.927091 (E_RNA)
where:
Base-Base interactions energy: -685.377
where: short stacking energy: -280.602
Base-Backbone interact. energy: 2.132
local terms energy: -293.681346
where:
bonds (distance) C4'-P energy: -56.890
bonds (distance) P-C4' energy: -58.140
flat angles C4'-P-C4' energy: -67.882
flat angles P-C4'-P energy: -34.516
tors. eta vs tors. theta energy: -76.253
Dist. restrs. and SS energy: 5.640 (S_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: 65
Temperature: 1.350000
Total energy: -929.944525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.944525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.859619 (E_RNA)
where:
Base-Base interactions energy: -663.482
where: short stacking energy: -264.171
Base-Backbone interact. energy: 0.677
local terms energy: -269.053797
where:
bonds (distance) C4'-P energy: -45.830
bonds (distance) P-C4' energy: -49.923
flat angles C4'-P-C4' energy: -73.008
flat angles P-C4'-P energy: -32.203
tors. eta vs tors. theta energy: -68.089
Dist. restrs. and SS energy: 1.915 (S_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: 66
Temperature: 0.900000
Total energy: -1282.149460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.149460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.763696 (E_RNA)
where:
Base-Base interactions energy: -894.819
where: short stacking energy: -394.353
Base-Backbone interact. energy: -1.064
local terms energy: -387.881072
where:
bonds (distance) C4'-P energy: -67.764
bonds (distance) P-C4' energy: -70.064
flat angles C4'-P-C4' energy: -78.000
flat angles P-C4'-P energy: -56.933
tors. eta vs tors. theta energy: -115.120
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: 2, replica: 10
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -1288.619447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.619447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.167598 (E_RNA)
where:
Base-Base interactions energy: -913.534
where: short stacking energy: -388.387
Base-Backbone interact. energy: -0.755
local terms energy: -374.878227
where:
bonds (distance) C4'-P energy: -66.558
bonds (distance) P-C4' energy: -65.933
flat angles C4'-P-C4' energy: -78.532
flat angles P-C4'-P energy: -48.366
tors. eta vs tors. theta energy: -115.489
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: 3, replica: 7
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -1215.565417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.565417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.460763 (E_RNA)
where:
Base-Base interactions energy: -841.430
where: short stacking energy: -356.329
Base-Backbone interact. energy: -0.450
local terms energy: -374.580126
where:
bonds (distance) C4'-P energy: -63.165
bonds (distance) P-C4' energy: -75.922
flat angles C4'-P-C4' energy: -78.485
flat angles P-C4'-P energy: -50.678
tors. eta vs tors. theta energy: -106.331
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: 9
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -1209.429820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.429820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.125854 (E_RNA)
where:
Base-Base interactions energy: -855.367
where: short stacking energy: -362.753
Base-Backbone interact. energy: -0.519
local terms energy: -354.239906
where:
bonds (distance) C4'-P energy: -59.298
bonds (distance) P-C4' energy: -62.400
flat angles C4'-P-C4' energy: -78.057
flat angles P-C4'-P energy: -52.026
tors. eta vs tors. theta energy: -102.458
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: 5, replica: 8
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -1202.640024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.640024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.421631 (E_RNA)
where:
Base-Base interactions energy: -852.658
where: short stacking energy: -366.511
Base-Backbone interact. energy: -0.753
local terms energy: -350.011035
where:
bonds (distance) C4'-P energy: -52.920
bonds (distance) P-C4' energy: -61.495
flat angles C4'-P-C4' energy: -74.930
flat angles P-C4'-P energy: -47.900
tors. eta vs tors. theta energy: -112.766
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: 6
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -1079.764052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.764052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.009216 (E_RNA)
where:
Base-Base interactions energy: -773.063
where: short stacking energy: -327.191
Base-Backbone interact. energy: 4.035
local terms energy: -312.981793
where:
bonds (distance) C4'-P energy: -55.640
bonds (distance) P-C4' energy: -66.182
flat angles C4'-P-C4' energy: -65.656
flat angles P-C4'-P energy: -40.639
tors. eta vs tors. theta energy: -84.864
Dist. restrs. and SS energy: 2.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -1047.673849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.673849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.903238 (E_RNA)
where:
Base-Base interactions energy: -749.124
where: short stacking energy: -296.854
Base-Backbone interact. energy: -1.721
local terms energy: -298.057730
where:
bonds (distance) C4'-P energy: -51.621
bonds (distance) P-C4' energy: -67.423
flat angles C4'-P-C4' energy: -65.544
flat angles P-C4'-P energy: -34.132
tors. eta vs tors. theta energy: -79.338
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -1001.499222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.499222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.957151 (E_RNA)
where:
Base-Base interactions energy: -687.710
where: short stacking energy: -283.506
Base-Backbone interact. energy: -0.760
local terms energy: -315.487002
where:
bonds (distance) C4'-P energy: -62.109
bonds (distance) P-C4' energy: -56.570
flat angles C4'-P-C4' energy: -67.351
flat angles P-C4'-P energy: -52.232
tors. eta vs tors. theta energy: -77.226
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: 9, replica: 3
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -947.395483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.395483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.719115 (E_RNA)
where:
Base-Base interactions energy: -677.224
where: short stacking energy: -270.106
Base-Backbone interact. energy: -2.240
local terms energy: -271.255241
where:
bonds (distance) C4'-P energy: -44.634
bonds (distance) P-C4' energy: -46.546
flat angles C4'-P-C4' energy: -72.380
flat angles P-C4'-P energy: -38.343
tors. eta vs tors. theta energy: -69.353
Dist. restrs. and SS energy: 3.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -964.846238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.846238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.871055 (E_RNA)
where:
Base-Base interactions energy: -713.400
where: short stacking energy: -279.539
Base-Backbone interact. energy: 0.782
local terms energy: -255.252718
where:
bonds (distance) C4'-P energy: -34.645
bonds (distance) P-C4' energy: -44.935
flat angles C4'-P-C4' energy: -57.913
flat angles P-C4'-P energy: -37.693
tors. eta vs tors. theta energy: -80.067
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: 5
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -1287.644400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.644400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.977686 (E_RNA)
where:
Base-Base interactions energy: -901.284
where: short stacking energy: -381.445
Base-Backbone interact. energy: -0.655
local terms energy: -386.038435
where:
bonds (distance) C4'-P energy: -64.644
bonds (distance) P-C4' energy: -68.916
flat angles C4'-P-C4' energy: -79.234
flat angles P-C4'-P energy: -58.863
tors. eta vs tors. theta energy: -114.382
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: 10
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -1277.313923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.313923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.200973 (E_RNA)
where:
Base-Base interactions energy: -896.522
where: short stacking energy: -370.295
Base-Backbone interact. energy: -0.683
local terms energy: -380.996554
where:
bonds (distance) C4'-P energy: -63.444
bonds (distance) P-C4' energy: -76.708
flat angles C4'-P-C4' energy: -79.430
flat angles P-C4'-P energy: -54.259
tors. eta vs tors. theta energy: -107.156
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: 7
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -1220.854194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.854194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.427075 (E_RNA)
where:
Base-Base interactions energy: -860.877
where: short stacking energy: -361.204
Base-Backbone interact. energy: -0.804
local terms energy: -359.746099
where:
bonds (distance) C4'-P energy: -62.656
bonds (distance) P-C4' energy: -59.393
flat angles C4'-P-C4' energy: -77.147
flat angles P-C4'-P energy: -59.477
tors. eta vs tors. theta energy: -101.073
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -1241.375679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.375679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.334680 (E_RNA)
where:
Base-Base interactions energy: -877.491
where: short stacking energy: -370.499
Base-Backbone interact. energy: -1.095
local terms energy: -363.748059
where:
bonds (distance) C4'-P energy: -52.700
bonds (distance) P-C4' energy: -61.150
flat angles C4'-P-C4' energy: -78.349
flat angles P-C4'-P energy: -60.914
tors. eta vs tors. theta energy: -110.634
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: 5, replica: 8
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -1157.504760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.504760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.329074 (E_RNA)
where:
Base-Base interactions energy: -821.149
where: short stacking energy: -325.568
Base-Backbone interact. energy: -1.336
local terms energy: -336.843990
where:
bonds (distance) C4'-P energy: -43.390
bonds (distance) P-C4' energy: -69.884
flat angles C4'-P-C4' energy: -73.313
flat angles P-C4'-P energy: -52.989
tors. eta vs tors. theta energy: -97.268
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -1095.849782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.849782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.615512 (E_RNA)
where:
Base-Base interactions energy: -785.162
where: short stacking energy: -335.272
Base-Backbone interact. energy: 0.149
local terms energy: -311.602372
where:
bonds (distance) C4'-P energy: -50.659
bonds (distance) P-C4' energy: -59.221
flat angles C4'-P-C4' energy: -60.717
flat angles P-C4'-P energy: -54.927
tors. eta vs tors. theta energy: -86.079
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -1024.482094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.482094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.181815 (E_RNA)
where:
Base-Base interactions energy: -722.302
where: short stacking energy: -285.220
Base-Backbone interact. energy: -0.300
local terms energy: -302.579534
where:
bonds (distance) C4'-P energy: -66.020
bonds (distance) P-C4' energy: -52.062
flat angles C4'-P-C4' energy: -63.284
flat angles P-C4'-P energy: -44.427
tors. eta vs tors. theta energy: -76.786
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: 8, replica: 3
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -997.671354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.671354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.923082 (E_RNA)
where:
Base-Base interactions energy: -704.902
where: short stacking energy: -279.456
Base-Backbone interact. energy: -1.759
local terms energy: -292.262235
where:
bonds (distance) C4'-P energy: -55.465
bonds (distance) P-C4' energy: -58.118
flat angles C4'-P-C4' energy: -72.773
flat angles P-C4'-P energy: -37.010
tors. eta vs tors. theta energy: -68.897
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: 2
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -917.487704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.487704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.037300 (E_RNA)
where:
Base-Base interactions energy: -654.889
where: short stacking energy: -255.775
Base-Backbone interact. energy: 4.666
local terms energy: -269.814554
where:
bonds (distance) C4'-P energy: -60.512
bonds (distance) P-C4' energy: -50.226
flat angles C4'-P-C4' energy: -60.906
flat angles P-C4'-P energy: -30.015
tors. eta vs tors. theta energy: -68.155
Dist. restrs. and SS energy: 2.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -938.317261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.317261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.454027 (E_RNA)
where:
Base-Base interactions energy: -672.747
where: short stacking energy: -258.374
Base-Backbone interact. energy: -0.600
local terms energy: -271.107454
where:
bonds (distance) C4'-P energy: -43.757
bonds (distance) P-C4' energy: -55.442
flat angles C4'-P-C4' energy: -54.731
flat angles P-C4'-P energy: -46.012
tors. eta vs tors. theta energy: -71.165
Dist. restrs. and SS energy: 6.137 (S_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: -1304.863446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.863446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.205539 (E_RNA)
where:
Base-Base interactions energy: -917.016
where: short stacking energy: -381.147
Base-Backbone interact. energy: 0.476
local terms energy: -389.665454
where:
bonds (distance) C4'-P energy: -66.911
bonds (distance) P-C4' energy: -65.992
flat angles C4'-P-C4' energy: -85.764
flat angles P-C4'-P energy: -58.013
tors. eta vs tors. theta energy: -112.986
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -1292.627272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.627272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.743220 (E_RNA)
where:
Base-Base interactions energy: -901.964
where: short stacking energy: -380.119
Base-Backbone interact. energy: -0.735
local terms energy: -391.043896
where:
bonds (distance) C4'-P energy: -70.890
bonds (distance) P-C4' energy: -73.992
flat angles C4'-P-C4' energy: -78.893
flat angles P-C4'-P energy: -49.303
tors. eta vs tors. theta energy: -117.965
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: 3, replica: 9
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -1237.560982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.560982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.229712 (E_RNA)
where:
Base-Base interactions energy: -872.259
where: short stacking energy: -368.150
Base-Backbone interact. energy: 0.570
local terms energy: -367.147357
where:
bonds (distance) C4'-P energy: -68.057
bonds (distance) P-C4' energy: -61.793
flat angles C4'-P-C4' energy: -77.458
flat angles P-C4'-P energy: -51.509
tors. eta vs tors. theta energy: -108.331
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -1227.399111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.399111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.415905 (E_RNA)
where:
Base-Base interactions energy: -866.392
where: short stacking energy: -369.900
Base-Backbone interact. energy: -1.013
local terms energy: -361.011068
where:
bonds (distance) C4'-P energy: -66.068
bonds (distance) P-C4' energy: -73.399
flat angles C4'-P-C4' energy: -72.658
flat angles P-C4'-P energy: -43.651
tors. eta vs tors. theta energy: -105.235
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: 5, replica: 8
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -1151.214136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.214136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.473816 (E_RNA)
where:
Base-Base interactions energy: -822.946
where: short stacking energy: -331.726
Base-Backbone interact. energy: 0.173
local terms energy: -329.700921
where:
bonds (distance) C4'-P energy: -55.925
bonds (distance) P-C4' energy: -53.888
flat angles C4'-P-C4' energy: -73.986
flat angles P-C4'-P energy: -44.927
tors. eta vs tors. theta energy: -100.975
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: 6, replica: 6
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -1102.447295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.447295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.056445 (E_RNA)
where:
Base-Base interactions energy: -779.365
where: short stacking energy: -335.374
Base-Backbone interact. energy: -1.293
local terms energy: -323.398057
where:
bonds (distance) C4'-P energy: -54.642
bonds (distance) P-C4' energy: -63.279
flat angles C4'-P-C4' energy: -73.614
flat angles P-C4'-P energy: -42.374
tors. eta vs tors. theta energy: -89.489
Dist. restrs. and SS energy: 1.609 (S_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: 68
Temperature: 1.200000
Total energy: -1031.128226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.128226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.443842 (E_RNA)
where:
Base-Base interactions energy: -711.287
where: short stacking energy: -286.723
Base-Backbone interact. energy: 0.105
local terms energy: -321.262153
where:
bonds (distance) C4'-P energy: -59.794
bonds (distance) P-C4' energy: -65.878
flat angles C4'-P-C4' energy: -62.579
flat angles P-C4'-P energy: -53.573
tors. eta vs tors. theta energy: -79.438
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -970.434122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.434122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.410214 (E_RNA)
where:
Base-Base interactions energy: -693.064
where: short stacking energy: -282.518
Base-Backbone interact. energy: -0.849
local terms energy: -280.497192
where:
bonds (distance) C4'-P energy: -56.410
bonds (distance) P-C4' energy: -51.534
flat angles C4'-P-C4' energy: -66.199
flat angles P-C4'-P energy: -40.751
tors. eta vs tors. theta energy: -65.604
Dist. restrs. and SS energy: 3.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -950.624540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.624540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.386702 (E_RNA)
where:
Base-Base interactions energy: -684.288
where: short stacking energy: -280.412
Base-Backbone interact. energy: -1.296
local terms energy: -268.802905
where:
bonds (distance) C4'-P energy: -42.716
bonds (distance) P-C4' energy: -47.080
flat angles C4'-P-C4' energy: -69.429
flat angles P-C4'-P energy: -35.280
tors. eta vs tors. theta energy: -74.298
Dist. restrs. and SS energy: 3.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -896.696685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.696685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.487180 (E_RNA)
where:
Base-Base interactions energy: -637.450
where: short stacking energy: -266.664
Base-Backbone interact. energy: -0.630
local terms energy: -267.373127
where:
bonds (distance) C4'-P energy: -52.653
bonds (distance) P-C4' energy: -50.423
flat angles C4'-P-C4' energy: -52.263
flat angles P-C4'-P energy: -36.019
tors. eta vs tors. theta energy: -76.015
Dist. restrs. and SS energy: 6.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -1320.893353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.893353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.183590 (E_RNA)
where:
Base-Base interactions energy: -930.743
where: short stacking energy: -380.627
Base-Backbone interact. energy: -1.134
local terms energy: -390.306283
where:
bonds (distance) C4'-P energy: -70.897
bonds (distance) P-C4' energy: -74.487
flat angles C4'-P-C4' energy: -85.988
flat angles P-C4'-P energy: -52.648
tors. eta vs tors. theta energy: -106.287
Dist. restrs. and SS energy: 1.290 (S_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: 69
Temperature: 0.950000
Total energy: -1276.184466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.184466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.388297 (E_RNA)
where:
Base-Base interactions energy: -897.188
where: short stacking energy: -378.688
Base-Backbone interact. energy: -0.664
local terms energy: -379.536244
where:
bonds (distance) C4'-P energy: -64.010
bonds (distance) P-C4' energy: -68.040
flat angles C4'-P-C4' energy: -78.319
flat angles P-C4'-P energy: -51.456
tors. eta vs tors. theta energy: -117.711
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -1248.316976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.316976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.270330 (E_RNA)
where:
Base-Base interactions energy: -891.583
where: short stacking energy: -365.260
Base-Backbone interact. energy: -0.341
local terms energy: -357.346486
where:
bonds (distance) C4'-P energy: -53.243
bonds (distance) P-C4' energy: -67.333
flat angles C4'-P-C4' energy: -71.776
flat angles P-C4'-P energy: -57.552
tors. eta vs tors. theta energy: -107.443
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: 4, replica: 7
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -1219.631136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.631136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.425125 (E_RNA)
where:
Base-Base interactions energy: -855.996
where: short stacking energy: -359.695
Base-Backbone interact. energy: -0.680
local terms energy: -364.749118
where:
bonds (distance) C4'-P energy: -71.859
bonds (distance) P-C4' energy: -64.454
flat angles C4'-P-C4' energy: -74.286
flat angles P-C4'-P energy: -51.382
tors. eta vs tors. theta energy: -102.767
Dist. restrs. and SS energy: 1.794 (S_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: 69
Temperature: 1.100000
Total energy: -1135.902049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.902049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.774170 (E_RNA)
where:
Base-Base interactions energy: -801.754
where: short stacking energy: -334.875
Base-Backbone interact. energy: -1.249
local terms energy: -335.770558
where:
bonds (distance) C4'-P energy: -51.089
bonds (distance) P-C4' energy: -65.866
flat angles C4'-P-C4' energy: -71.373
flat angles P-C4'-P energy: -47.917
tors. eta vs tors. theta energy: -99.526
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -1114.320308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.320308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.988183 (E_RNA)
where:
Base-Base interactions energy: -781.231
where: short stacking energy: -330.097
Base-Backbone interact. energy: 1.263
local terms energy: -335.019677
where:
bonds (distance) C4'-P energy: -50.717
bonds (distance) P-C4' energy: -54.964
flat angles C4'-P-C4' energy: -82.520
flat angles P-C4'-P energy: -49.320
tors. eta vs tors. theta energy: -97.499
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: 1
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -1060.573850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.573850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.757282 (E_RNA)
where:
Base-Base interactions energy: -753.773
where: short stacking energy: -305.764
Base-Backbone interact. energy: -0.647
local terms energy: -307.337879
where:
bonds (distance) C4'-P energy: -66.659
bonds (distance) P-C4' energy: -65.047
flat angles C4'-P-C4' energy: -57.821
flat angles P-C4'-P energy: -39.594
tors. eta vs tors. theta energy: -78.216
Dist. restrs. and SS energy: 1.183 (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: 69
Temperature: 1.250000
Total energy: -952.715296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.715296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.083926 (E_RNA)
where:
Base-Base interactions energy: -656.980
where: short stacking energy: -272.225
Base-Backbone interact. energy: -1.421
local terms energy: -296.683117
where:
bonds (distance) C4'-P energy: -45.274
bonds (distance) P-C4' energy: -51.645
flat angles C4'-P-C4' energy: -73.805
flat angles P-C4'-P energy: -43.545
tors. eta vs tors. theta energy: -82.414
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: 9, replica: 4
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -935.322826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.322826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.470020 (E_RNA)
where:
Base-Base interactions energy: -657.213
where: short stacking energy: -264.798
Base-Backbone interact. energy: -0.866
local terms energy: -285.390434
where:
bonds (distance) C4'-P energy: -40.921
bonds (distance) P-C4' energy: -58.903
flat angles C4'-P-C4' energy: -70.438
flat angles P-C4'-P energy: -51.608
tors. eta vs tors. theta energy: -63.520
Dist. restrs. and SS energy: 8.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -909.105429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.105429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.945960 (E_RNA)
where:
Base-Base interactions energy: -647.791
where: short stacking energy: -255.147
Base-Backbone interact. energy: -0.522
local terms energy: -264.282522
where:
bonds (distance) C4'-P energy: -50.076
bonds (distance) P-C4' energy: -41.984
flat angles C4'-P-C4' energy: -62.061
flat angles P-C4'-P energy: -48.393
tors. eta vs tors. theta energy: -61.768
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -1305.781822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.781822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.245351 (E_RNA)
where:
Base-Base interactions energy: -900.993
where: short stacking energy: -393.519
Base-Backbone interact. energy: -1.467
local terms energy: -404.785417
where:
bonds (distance) C4'-P energy: -63.738
bonds (distance) P-C4' energy: -76.659
flat angles C4'-P-C4' energy: -83.661
flat angles P-C4'-P energy: -56.722
tors. eta vs tors. theta energy: -124.006
Dist. restrs. and SS energy: 1.464 (S_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: -1294.529694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.529694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.526963 (E_RNA)
where:
Base-Base interactions energy: -918.133
where: short stacking energy: -381.557
Base-Backbone interact. energy: -1.598
local terms energy: -375.796132
where:
bonds (distance) C4'-P energy: -69.585
bonds (distance) P-C4' energy: -65.831
flat angles C4'-P-C4' energy: -82.241
flat angles P-C4'-P energy: -50.987
tors. eta vs tors. theta energy: -107.153
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: 3, replica: 7
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -1253.910999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.910999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.406545 (E_RNA)
where:
Base-Base interactions energy: -883.305
where: short stacking energy: -377.206
Base-Backbone interact. energy: -0.067
local terms energy: -373.034145
where:
bonds (distance) C4'-P energy: -74.705
bonds (distance) P-C4' energy: -61.069
flat angles C4'-P-C4' energy: -76.369
flat angles P-C4'-P energy: -50.883
tors. eta vs tors. theta energy: -110.009
Dist. restrs. and SS energy: 2.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -1211.192115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.192115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.226706 (E_RNA)
where:
Base-Base interactions energy: -858.207
where: short stacking energy: -360.294
Base-Backbone interact. energy: -0.591
local terms energy: -354.429525
where:
bonds (distance) C4'-P energy: -58.898
bonds (distance) P-C4' energy: -72.636
flat angles C4'-P-C4' energy: -63.513
flat angles P-C4'-P energy: -51.665
tors. eta vs tors. theta energy: -107.719
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -1113.905959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.905959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.989550 (E_RNA)
where:
Base-Base interactions energy: -792.887
where: short stacking energy: -326.561
Base-Backbone interact. energy: -0.782
local terms energy: -321.320655
where:
bonds (distance) C4'-P energy: -64.247
bonds (distance) P-C4' energy: -43.735
flat angles C4'-P-C4' energy: -70.087
flat angles P-C4'-P energy: -53.395
tors. eta vs tors. theta energy: -89.856
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -1112.581357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.581357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.361879 (E_RNA)
where:
Base-Base interactions energy: -772.910
where: short stacking energy: -315.150
Base-Backbone interact. energy: -0.892
local terms energy: -339.559746
where:
bonds (distance) C4'-P energy: -70.829
bonds (distance) P-C4' energy: -58.975
flat angles C4'-P-C4' energy: -71.369
flat angles P-C4'-P energy: -47.503
tors. eta vs tors. theta energy: -90.884
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: 7, replica: 1
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -1033.232518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.232518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.889188 (E_RNA)
where:
Base-Base interactions energy: -722.529
where: short stacking energy: -294.794
Base-Backbone interact. energy: -0.680
local terms energy: -310.680432
where:
bonds (distance) C4'-P energy: -53.701
bonds (distance) P-C4' energy: -61.127
flat angles C4'-P-C4' energy: -69.970
flat angles P-C4'-P energy: -49.464
tors. eta vs tors. theta energy: -76.418
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: 3
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -968.045532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.045532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.140182 (E_RNA)
where:
Base-Base interactions energy: -705.101
where: short stacking energy: -271.983
Base-Backbone interact. energy: -2.245
local terms energy: -262.793762
where:
bonds (distance) C4'-P energy: -43.610
bonds (distance) P-C4' energy: -54.373
flat angles C4'-P-C4' energy: -67.532
flat angles P-C4'-P energy: -38.477
tors. eta vs tors. theta energy: -58.801
Dist. restrs. and SS energy: 2.095 (S_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: 70
Temperature: 1.300000
Total energy: -926.542802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.542802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.301177 (E_RNA)
where:
Base-Base interactions energy: -645.116
where: short stacking energy: -264.447
Base-Backbone interact. energy: -0.655
local terms energy: -285.529769
where:
bonds (distance) C4'-P energy: -52.837
bonds (distance) P-C4' energy: -55.929
flat angles C4'-P-C4' energy: -55.127
flat angles P-C4'-P energy: -53.888
tors. eta vs tors. theta energy: -67.747
Dist. restrs. and SS energy: 4.758 (S_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: 70
Temperature: 1.350000
Total energy: -903.952095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.952095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.806624 (E_RNA)
where:
Base-Base interactions energy: -659.397
where: short stacking energy: -269.060
Base-Backbone interact. energy: 0.279
local terms energy: -246.688087
where:
bonds (distance) C4'-P energy: -31.574
bonds (distance) P-C4' energy: -50.075
flat angles C4'-P-C4' energy: -62.102
flat angles P-C4'-P energy: -49.024
tors. eta vs tors. theta energy: -53.913
Dist. restrs. and SS energy: 1.855 (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: 5
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -1294.624870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.624870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.765438 (E_RNA)
where:
Base-Base interactions energy: -930.722
where: short stacking energy: -399.327
Base-Backbone interact. energy: -0.539
local terms energy: -364.504913
where:
bonds (distance) C4'-P energy: -63.139
bonds (distance) P-C4' energy: -61.477
flat angles C4'-P-C4' energy: -68.699
flat angles P-C4'-P energy: -52.920
tors. eta vs tors. theta energy: -118.269
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -1263.845420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.845420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.050868 (E_RNA)
where:
Base-Base interactions energy: -893.859
where: short stacking energy: -375.478
Base-Backbone interact. energy: -0.272
local terms energy: -370.920111
where:
bonds (distance) C4'-P energy: -65.573
bonds (distance) P-C4' energy: -63.648
flat angles C4'-P-C4' energy: -82.485
flat angles P-C4'-P energy: -51.154
tors. eta vs tors. theta energy: -108.060
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -1266.915176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.915176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.115613 (E_RNA)
where:
Base-Base interactions energy: -899.503
where: short stacking energy: -366.430
Base-Backbone interact. energy: -0.728
local terms energy: -367.883969
where:
bonds (distance) C4'-P energy: -67.808
bonds (distance) P-C4' energy: -64.375
flat angles C4'-P-C4' energy: -76.353
flat angles P-C4'-P energy: -50.228
tors. eta vs tors. theta energy: -109.120
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -1208.758697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.758697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.385446 (E_RNA)
where:
Base-Base interactions energy: -850.474
where: short stacking energy: -362.614
Base-Backbone interact. energy: -0.843
local terms energy: -358.068253
where:
bonds (distance) C4'-P energy: -53.612
bonds (distance) P-C4' energy: -73.713
flat angles C4'-P-C4' energy: -77.662
flat angles P-C4'-P energy: -54.306
tors. eta vs tors. theta energy: -98.776
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: 8
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -1149.982108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.982108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.957873 (E_RNA)
where:
Base-Base interactions energy: -803.654
where: short stacking energy: -338.664
Base-Backbone interact. energy: -1.570
local terms energy: -346.733129
where:
bonds (distance) C4'-P energy: -62.587
bonds (distance) P-C4' energy: -61.016
flat angles C4'-P-C4' energy: -75.310
flat angles P-C4'-P energy: -45.477
tors. eta vs tors. theta energy: -102.343
Dist. restrs. and SS energy: 1.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -1110.734225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.734225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.684009 (E_RNA)
where:
Base-Base interactions energy: -785.152
where: short stacking energy: -335.360
Base-Backbone interact. energy: -0.278
local terms energy: -326.254183
where:
bonds (distance) C4'-P energy: -56.314
bonds (distance) P-C4' energy: -53.690
flat angles C4'-P-C4' energy: -69.385
flat angles P-C4'-P energy: -54.608
tors. eta vs tors. theta energy: -92.257
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -1046.711530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.711530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.460219 (E_RNA)
where:
Base-Base interactions energy: -731.643
where: short stacking energy: -290.899
Base-Backbone interact. energy: 3.377
local terms energy: -319.194063
where:
bonds (distance) C4'-P energy: -62.830
bonds (distance) P-C4' energy: -58.899
flat angles C4'-P-C4' energy: -71.707
flat angles P-C4'-P energy: -50.048
tors. eta vs tors. theta energy: -75.710
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -988.018468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.018468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.293564 (E_RNA)
where:
Base-Base interactions energy: -704.952
where: short stacking energy: -282.229
Base-Backbone interact. energy: -0.438
local terms energy: -284.903443
where:
bonds (distance) C4'-P energy: -48.352
bonds (distance) P-C4' energy: -66.082
flat angles C4'-P-C4' energy: -61.457
flat angles P-C4'-P energy: -29.958
tors. eta vs tors. theta energy: -79.055
Dist. restrs. and SS energy: 2.275 (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: 4
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -929.010686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.010686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.547072 (E_RNA)
where:
Base-Base interactions energy: -661.847
where: short stacking energy: -266.950
Base-Backbone interact. energy: 0.981
local terms energy: -269.681012
where:
bonds (distance) C4'-P energy: -48.200
bonds (distance) P-C4' energy: -58.420
flat angles C4'-P-C4' energy: -65.367
flat angles P-C4'-P energy: -35.934
tors. eta vs tors. theta energy: -61.760
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: 10, replica: 2
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -902.462491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.462491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.231955 (E_RNA)
where:
Base-Base interactions energy: -634.802
where: short stacking energy: -257.471
Base-Backbone interact. energy: 1.776
local terms energy: -276.206285
where:
bonds (distance) C4'-P energy: -46.547
bonds (distance) P-C4' energy: -70.778
flat angles C4'-P-C4' energy: -62.041
flat angles P-C4'-P energy: -38.417
tors. eta vs tors. theta energy: -58.424
Dist. restrs. and SS energy: 6.769 (S_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: 72
Temperature: 0.900000
Total energy: -1300.053018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.053018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.842895 (E_RNA)
where:
Base-Base interactions energy: -912.199
where: short stacking energy: -387.240
Base-Backbone interact. energy: -0.393
local terms energy: -388.250801
where:
bonds (distance) C4'-P energy: -71.596
bonds (distance) P-C4' energy: -65.437
flat angles C4'-P-C4' energy: -82.323
flat angles P-C4'-P energy: -57.308
tors. eta vs tors. theta energy: -111.587
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: 2, replica: 5
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -1274.495567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.495567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.648009 (E_RNA)
where:
Base-Base interactions energy: -903.033
where: short stacking energy: -387.679
Base-Backbone interact. energy: -3.055
local terms energy: -368.560133
where:
bonds (distance) C4'-P energy: -57.643
bonds (distance) P-C4' energy: -65.170
flat angles C4'-P-C4' energy: -76.531
flat angles P-C4'-P energy: -53.025
tors. eta vs tors. theta energy: -116.190
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: 9
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -1232.859472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.859472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.606969 (E_RNA)
where:
Base-Base interactions energy: -865.963
where: short stacking energy: -358.758
Base-Backbone interact. energy: -1.464
local terms energy: -366.179651
where:
bonds (distance) C4'-P energy: -60.248
bonds (distance) P-C4' energy: -70.144
flat angles C4'-P-C4' energy: -74.136
flat angles P-C4'-P energy: -55.778
tors. eta vs tors. theta energy: -105.874
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: 4, replica: 10
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -1231.988384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.988384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.359950 (E_RNA)
where:
Base-Base interactions energy: -881.735
where: short stacking energy: -362.064
Base-Backbone interact. energy: -1.447
local terms energy: -350.177348
where:
bonds (distance) C4'-P energy: -57.674
bonds (distance) P-C4' energy: -60.499
flat angles C4'-P-C4' energy: -77.088
flat angles P-C4'-P energy: -52.124
tors. eta vs tors. theta energy: -102.792
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: 5, replica: 8
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -1168.633792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.633792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.841970 (E_RNA)
where:
Base-Base interactions energy: -816.374
where: short stacking energy: -354.014
Base-Backbone interact. energy: -0.624
local terms energy: -352.843725
where:
bonds (distance) C4'-P energy: -66.661
bonds (distance) P-C4' energy: -64.449
flat angles C4'-P-C4' energy: -69.561
flat angles P-C4'-P energy: -54.521
tors. eta vs tors. theta energy: -97.652
Dist. restrs. and SS energy: 1.208 (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: 6
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -1104.335145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.335145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.906820 (E_RNA)
where:
Base-Base interactions energy: -801.876
where: short stacking energy: -329.793
Base-Backbone interact. energy: -1.784
local terms energy: -302.246568
where:
bonds (distance) C4'-P energy: -44.846
bonds (distance) P-C4' energy: -57.471
flat angles C4'-P-C4' energy: -68.660
flat angles P-C4'-P energy: -43.255
tors. eta vs tors. theta energy: -88.015
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: 1
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -1039.992918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.992918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.909775 (E_RNA)
where:
Base-Base interactions energy: -741.539
where: short stacking energy: -314.775
Base-Backbone interact. energy: 0.545
local terms energy: -299.915787
where:
bonds (distance) C4'-P energy: -58.971
bonds (distance) P-C4' energy: -57.418
flat angles C4'-P-C4' energy: -63.958
flat angles P-C4'-P energy: -41.055
tors. eta vs tors. theta energy: -78.513
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: 8, replica: 3
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -1013.951999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.951999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.017397 (E_RNA)
where:
Base-Base interactions energy: -727.668
where: short stacking energy: -287.552
Base-Backbone interact. energy: -0.424
local terms energy: -287.925398
where:
bonds (distance) C4'-P energy: -56.806
bonds (distance) P-C4' energy: -52.769
flat angles C4'-P-C4' energy: -64.708
flat angles P-C4'-P energy: -41.879
tors. eta vs tors. theta energy: -71.764
Dist. restrs. and SS energy: 2.065 (S_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: 72
Temperature: 1.300000
Total energy: -921.786141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.786141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.628803 (E_RNA)
where:
Base-Base interactions energy: -660.650
where: short stacking energy: -263.281
Base-Backbone interact. energy: 4.972
local terms energy: -269.950207
where:
bonds (distance) C4'-P energy: -52.231
bonds (distance) P-C4' energy: -48.657
flat angles C4'-P-C4' energy: -55.665
flat angles P-C4'-P energy: -50.491
tors. eta vs tors. theta energy: -62.907
Dist. restrs. and SS energy: 3.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -917.145633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.294427 (E_RNA)
where:
Base-Base interactions energy: -671.402
where: short stacking energy: -270.547
Base-Backbone interact. energy: 2.883
local terms energy: -250.775539
where:
bonds (distance) C4'-P energy: -55.809
bonds (distance) P-C4' energy: -43.114
flat angles C4'-P-C4' energy: -57.355
flat angles P-C4'-P energy: -28.243
tors. eta vs tors. theta energy: -66.254
Dist. restrs. and SS energy: 2.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1298.632813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.632813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.880877 (E_RNA)
where:
Base-Base interactions energy: -930.162
where: short stacking energy: -399.691
Base-Backbone interact. energy: -1.109
local terms energy: -367.610122
where:
bonds (distance) C4'-P energy: -59.811
bonds (distance) P-C4' energy: -59.484
flat angles C4'-P-C4' energy: -76.210
flat angles P-C4'-P energy: -58.489
tors. eta vs tors. theta energy: -113.616
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -1274.806505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.806505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.701188 (E_RNA)
where:
Base-Base interactions energy: -891.331
where: short stacking energy: -394.662
Base-Backbone interact. energy: -1.730
local terms energy: -383.640820
where:
bonds (distance) C4'-P energy: -64.211
bonds (distance) P-C4' energy: -74.473
flat angles C4'-P-C4' energy: -73.263
flat angles P-C4'-P energy: -52.537
tors. eta vs tors. theta energy: -119.157
Dist. restrs. and SS energy: 1.895 (S_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: -1220.385153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.385153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.698321 (E_RNA)
where:
Base-Base interactions energy: -861.637
where: short stacking energy: -354.099
Base-Backbone interact. energy: -0.611
local terms energy: -358.450166
where:
bonds (distance) C4'-P energy: -60.282
bonds (distance) P-C4' energy: -72.980
flat angles C4'-P-C4' energy: -74.275
flat angles P-C4'-P energy: -50.460
tors. eta vs tors. theta energy: -100.454
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -1198.317268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.317268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.517348 (E_RNA)
where:
Base-Base interactions energy: -845.135
where: short stacking energy: -346.248
Base-Backbone interact. energy: -2.279
local terms energy: -352.103833
where:
bonds (distance) C4'-P energy: -64.890
bonds (distance) P-C4' energy: -70.181
flat angles C4'-P-C4' energy: -77.161
flat angles P-C4'-P energy: -44.106
tors. eta vs tors. theta energy: -95.766
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -1150.326939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.326939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.958968 (E_RNA)
where:
Base-Base interactions energy: -797.696
where: short stacking energy: -327.725
Base-Backbone interact. energy: -0.860
local terms energy: -352.402803
where:
bonds (distance) C4'-P energy: -63.404
bonds (distance) P-C4' energy: -60.226
flat angles C4'-P-C4' energy: -78.448
flat angles P-C4'-P energy: -53.126
tors. eta vs tors. theta energy: -97.199
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: 6, replica: 1
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -1096.074664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.074664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.448217 (E_RNA)
where:
Base-Base interactions energy: -762.487
where: short stacking energy: -332.557
Base-Backbone interact. energy: -0.288
local terms energy: -334.672988
where:
bonds (distance) C4'-P energy: -58.528
bonds (distance) P-C4' energy: -64.389
flat angles C4'-P-C4' energy: -74.801
flat angles P-C4'-P energy: -47.909
tors. eta vs tors. theta energy: -89.046
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -1074.989060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.989060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.858386 (E_RNA)
where:
Base-Base interactions energy: -772.102
where: short stacking energy: -322.240
Base-Backbone interact. energy: 0.105
local terms energy: -303.860975
where:
bonds (distance) C4'-P energy: -50.498
bonds (distance) P-C4' energy: -52.374
flat angles C4'-P-C4' energy: -58.592
flat angles P-C4'-P energy: -48.513
tors. eta vs tors. theta energy: -93.883
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: 8, replica: 3
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -969.085648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.085648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.054238 (E_RNA)
where:
Base-Base interactions energy: -699.596
where: short stacking energy: -287.175
Base-Backbone interact. energy: 0.848
local terms energy: -273.805634
where:
bonds (distance) C4'-P energy: -48.289
bonds (distance) P-C4' energy: -47.299
flat angles C4'-P-C4' energy: -64.926
flat angles P-C4'-P energy: -42.002
tors. eta vs tors. theta energy: -71.289
Dist. restrs. and SS energy: 2.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -948.443496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.443496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.044632 (E_RNA)
where:
Base-Base interactions energy: -668.327
where: short stacking energy: -273.092
Base-Backbone interact. energy: 0.332
local terms energy: -284.049393
where:
bonds (distance) C4'-P energy: -55.708
bonds (distance) P-C4' energy: -57.711
flat angles C4'-P-C4' energy: -64.939
flat angles P-C4'-P energy: -38.874
tors. eta vs tors. theta energy: -66.818
Dist. restrs. and SS energy: 3.601 (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: 2
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -928.196009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.196009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.117225 (E_RNA)
where:
Base-Base interactions energy: -669.763
where: short stacking energy: -270.181
Base-Backbone interact. energy: 6.745
local terms energy: -266.099735
where:
bonds (distance) C4'-P energy: -55.583
bonds (distance) P-C4' energy: -39.828
flat angles C4'-P-C4' energy: -58.426
flat angles P-C4'-P energy: -46.765
tors. eta vs tors. theta energy: -65.498
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: 1, replica: 7
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1299.985007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.985007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.703577 (E_RNA)
where:
Base-Base interactions energy: -917.170
where: short stacking energy: -378.934
Base-Backbone interact. energy: -0.547
local terms energy: -382.985852
where:
bonds (distance) C4'-P energy: -68.996
bonds (distance) P-C4' energy: -72.030
flat angles C4'-P-C4' energy: -70.611
flat angles P-C4'-P energy: -59.010
tors. eta vs tors. theta energy: -112.340
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: 2, replica: 5
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -1290.324742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.324742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.478243 (E_RNA)
where:
Base-Base interactions energy: -903.486
where: short stacking energy: -375.790
Base-Backbone interact. energy: 1.150
local terms energy: -389.142695
where:
bonds (distance) C4'-P energy: -72.915
bonds (distance) P-C4' energy: -69.259
flat angles C4'-P-C4' energy: -79.780
flat angles P-C4'-P energy: -52.397
tors. eta vs tors. theta energy: -114.792
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -1241.422512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.422512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.567138 (E_RNA)
where:
Base-Base interactions energy: -868.158
where: short stacking energy: -366.431
Base-Backbone interact. energy: -0.631
local terms energy: -373.778050
where:
bonds (distance) C4'-P energy: -69.266
bonds (distance) P-C4' energy: -65.469
flat angles C4'-P-C4' energy: -83.129
flat angles P-C4'-P energy: -51.771
tors. eta vs tors. theta energy: -104.143
Dist. restrs. and SS energy: 1.145 (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: 9
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -1236.610852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.610852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.233031 (E_RNA)
where:
Base-Base interactions energy: -863.678
where: short stacking energy: -368.581
Base-Backbone interact. energy: -2.139
local terms energy: -371.416643
where:
bonds (distance) C4'-P energy: -70.754
bonds (distance) P-C4' energy: -61.084
flat angles C4'-P-C4' energy: -76.730
flat angles P-C4'-P energy: -55.796
tors. eta vs tors. theta energy: -107.053
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: 5, replica: 8
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -1159.399027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.399027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.180399 (E_RNA)
where:
Base-Base interactions energy: -808.607
where: short stacking energy: -355.565
Base-Backbone interact. energy: -0.519
local terms energy: -352.054825
where:
bonds (distance) C4'-P energy: -64.030
bonds (distance) P-C4' energy: -53.181
flat angles C4'-P-C4' energy: -71.380
flat angles P-C4'-P energy: -52.734
tors. eta vs tors. theta energy: -110.729
Dist. restrs. and SS energy: 1.781 (S_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: 74
Temperature: 1.150000
Total energy: -1103.659814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.659814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.507589 (E_RNA)
where:
Base-Base interactions energy: -791.722
where: short stacking energy: -318.965
Base-Backbone interact. energy: -0.537
local terms energy: -312.248782
where:
bonds (distance) C4'-P energy: -56.570
bonds (distance) P-C4' energy: -50.541
flat angles C4'-P-C4' energy: -70.262
flat angles P-C4'-P energy: -45.667
tors. eta vs tors. theta energy: -89.209
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: 7, replica: 6
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -1089.364341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.364341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.268119 (E_RNA)
where:
Base-Base interactions energy: -777.025
where: short stacking energy: -342.468
Base-Backbone interact. energy: -1.093
local terms energy: -313.149529
where:
bonds (distance) C4'-P energy: -59.690
bonds (distance) P-C4' energy: -53.548
flat angles C4'-P-C4' energy: -63.167
flat angles P-C4'-P energy: -43.186
tors. eta vs tors. theta energy: -93.559
Dist. restrs. and SS energy: 1.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -960.453529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.453529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.897058 (E_RNA)
where:
Base-Base interactions energy: -693.561
where: short stacking energy: -265.046
Base-Backbone interact. energy: 0.757
local terms energy: -270.092370
where:
bonds (distance) C4'-P energy: -57.603
bonds (distance) P-C4' energy: -62.884
flat angles C4'-P-C4' energy: -49.535
flat angles P-C4'-P energy: -36.912
tors. eta vs tors. theta energy: -63.158
Dist. restrs. and SS energy: 2.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -942.533711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.533711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.521150 (E_RNA)
where:
Base-Base interactions energy: -681.484
where: short stacking energy: -294.327
Base-Backbone interact. energy: -0.009
local terms energy: -263.028434
where:
bonds (distance) C4'-P energy: -47.682
bonds (distance) P-C4' energy: -41.517
flat angles C4'-P-C4' energy: -57.344
flat angles P-C4'-P energy: -47.450
tors. eta vs tors. theta energy: -69.035
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -935.797565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.797565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.888644 (E_RNA)
where:
Base-Base interactions energy: -651.927
where: short stacking energy: -261.505
Base-Backbone interact. energy: -2.261
local terms energy: -283.700844
where:
bonds (distance) C4'-P energy: -56.224
bonds (distance) P-C4' energy: -50.248
flat angles C4'-P-C4' energy: -66.477
flat angles P-C4'-P energy: -41.620
tors. eta vs tors. theta energy: -69.133
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1305.694650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.694650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.310103 (E_RNA)
where:
Base-Base interactions energy: -922.110
where: short stacking energy: -376.772
Base-Backbone interact. energy: -0.819
local terms energy: -383.381541
where:
bonds (distance) C4'-P energy: -73.753
bonds (distance) P-C4' energy: -65.304
flat angles C4'-P-C4' energy: -75.694
flat angles P-C4'-P energy: -51.868
tors. eta vs tors. theta energy: -116.762
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: 2, replica: 10
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -1285.449793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.449793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.761229 (E_RNA)
where:
Base-Base interactions energy: -913.149
where: short stacking energy: -383.693
Base-Backbone interact. energy: -0.901
local terms energy: -371.710653
where:
bonds (distance) C4'-P energy: -62.907
bonds (distance) P-C4' energy: -77.522
flat angles C4'-P-C4' energy: -70.779
flat angles P-C4'-P energy: -56.801
tors. eta vs tors. theta energy: -103.702
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: 3, replica: 5
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -1259.930278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.930278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.134933 (E_RNA)
where:
Base-Base interactions energy: -882.971
where: short stacking energy: -374.331
Base-Backbone interact. energy: -0.520
local terms energy: -377.644765
where:
bonds (distance) C4'-P energy: -72.981
bonds (distance) P-C4' energy: -63.467
flat angles C4'-P-C4' energy: -76.327
flat angles P-C4'-P energy: -47.755
tors. eta vs tors. theta energy: -117.114
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -1209.332200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.332200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.877771 (E_RNA)
where:
Base-Base interactions energy: -861.245
where: short stacking energy: -350.105
Base-Backbone interact. energy: -1.456
local terms energy: -347.177493
where:
bonds (distance) C4'-P energy: -55.612
bonds (distance) P-C4' energy: -54.344
flat angles C4'-P-C4' energy: -79.511
flat angles P-C4'-P energy: -46.772
tors. eta vs tors. theta energy: -110.937
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: 5, replica: 8
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -1141.945967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.945967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.431585 (E_RNA)
where:
Base-Base interactions energy: -815.280
where: short stacking energy: -345.901
Base-Backbone interact. energy: -0.583
local terms energy: -327.567839
where:
bonds (distance) C4'-P energy: -53.360
bonds (distance) P-C4' energy: -51.693
flat angles C4'-P-C4' energy: -76.488
flat angles P-C4'-P energy: -47.160
tors. eta vs tors. theta energy: -98.866
Dist. restrs. and SS energy: 1.486 (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: 1
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -1109.267131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.267131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.421709 (E_RNA)
where:
Base-Base interactions energy: -791.724
where: short stacking energy: -324.224
Base-Backbone interact. energy: 1.058
local terms energy: -319.755715
where:
bonds (distance) C4'-P energy: -69.936
bonds (distance) P-C4' energy: -57.765
flat angles C4'-P-C4' energy: -69.279
flat angles P-C4'-P energy: -35.605
tors. eta vs tors. theta energy: -87.171
Dist. restrs. and SS energy: 1.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -1050.110888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.110888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.941663 (E_RNA)
where:
Base-Base interactions energy: -739.885
where: short stacking energy: -308.285
Base-Backbone interact. energy: -0.369
local terms energy: -310.687167
where:
bonds (distance) C4'-P energy: -46.827
bonds (distance) P-C4' energy: -65.045
flat angles C4'-P-C4' energy: -66.201
flat angles P-C4'-P energy: -44.521
tors. eta vs tors. theta energy: -88.094
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: 2
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -953.560284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.560284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.631747 (E_RNA)
where:
Base-Base interactions energy: -708.767
where: short stacking energy: -284.328
Base-Backbone interact. energy: 0.738
local terms energy: -247.603280
where:
bonds (distance) C4'-P energy: -43.513
bonds (distance) P-C4' energy: -37.084
flat angles C4'-P-C4' energy: -60.429
flat angles P-C4'-P energy: -43.041
tors. eta vs tors. theta energy: -63.536
Dist. restrs. and SS energy: 2.071 (S_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: 75
Temperature: 1.300000
Total energy: -964.141952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.141952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.309311 (E_RNA)
where:
Base-Base interactions energy: -696.427
where: short stacking energy: -292.076
Base-Backbone interact. energy: 1.222
local terms energy: -272.104927
where:
bonds (distance) C4'-P energy: -42.124
bonds (distance) P-C4' energy: -60.104
flat angles C4'-P-C4' energy: -60.922
flat angles P-C4'-P energy: -32.522
tors. eta vs tors. theta energy: -76.433
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: 10, replica: 4
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -911.553757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.553757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.015849 (E_RNA)
where:
Base-Base interactions energy: -642.341
where: short stacking energy: -254.072
Base-Backbone interact. energy: 5.577
local terms energy: -278.251979
where:
bonds (distance) C4'-P energy: -42.095
bonds (distance) P-C4' energy: -60.694
flat angles C4'-P-C4' energy: -67.670
flat angles P-C4'-P energy: -41.691
tors. eta vs tors. theta energy: -66.103
Dist. restrs. and SS energy: 3.462 (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: 10
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1302.448397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.448397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.651098 (E_RNA)
where:
Base-Base interactions energy: -918.486
where: short stacking energy: -370.032
Base-Backbone interact. energy: 1.029
local terms energy: -385.194054
where:
bonds (distance) C4'-P energy: -67.789
bonds (distance) P-C4' energy: -69.597
flat angles C4'-P-C4' energy: -75.913
flat angles P-C4'-P energy: -63.543
tors. eta vs tors. theta energy: -108.353
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: 7
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -1268.382819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.382819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.754885 (E_RNA)
where:
Base-Base interactions energy: -905.730
where: short stacking energy: -376.053
Base-Backbone interact. energy: -0.462
local terms energy: -362.562556
where:
bonds (distance) C4'-P energy: -58.715
bonds (distance) P-C4' energy: -68.398
flat angles C4'-P-C4' energy: -72.587
flat angles P-C4'-P energy: -50.690
tors. eta vs tors. theta energy: -112.172
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: 9
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -1223.328739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.328739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.675412 (E_RNA)
where:
Base-Base interactions energy: -856.048
where: short stacking energy: -371.097
Base-Backbone interact. energy: -1.405
local terms energy: -366.222317
where:
bonds (distance) C4'-P energy: -60.063
bonds (distance) P-C4' energy: -65.077
flat angles C4'-P-C4' energy: -77.206
flat angles P-C4'-P energy: -56.677
tors. eta vs tors. theta energy: -107.199
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: 4, replica: 5
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -1225.000755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.000755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.363335 (E_RNA)
where:
Base-Base interactions energy: -860.550
where: short stacking energy: -351.220
Base-Backbone interact. energy: -0.786
local terms energy: -365.026412
where:
bonds (distance) C4'-P energy: -61.539
bonds (distance) P-C4' energy: -65.921
flat angles C4'-P-C4' energy: -75.242
flat angles P-C4'-P energy: -52.814
tors. eta vs tors. theta energy: -109.511
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -1166.369464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.369464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.468253 (E_RNA)
where:
Base-Base interactions energy: -814.663
where: short stacking energy: -335.734
Base-Backbone interact. energy: -0.419
local terms energy: -352.386172
where:
bonds (distance) C4'-P energy: -55.735
bonds (distance) P-C4' energy: -60.952
flat angles C4'-P-C4' energy: -78.324
flat angles P-C4'-P energy: -53.805
tors. eta vs tors. theta energy: -103.571
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: 6, replica: 1
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -1098.040215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.040215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.891297 (E_RNA)
where:
Base-Base interactions energy: -779.997
where: short stacking energy: -318.563
Base-Backbone interact. energy: -0.859
local terms energy: -318.035635
where:
bonds (distance) C4'-P energy: -53.345
bonds (distance) P-C4' energy: -53.907
flat angles C4'-P-C4' energy: -75.726
flat angles P-C4'-P energy: -38.148
tors. eta vs tors. theta energy: -96.909
Dist. restrs. and SS energy: 0.851 (S_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: 76
Temperature: 1.200000
Total energy: -1049.708215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.708215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.980785 (E_RNA)
where:
Base-Base interactions energy: -748.583
where: short stacking energy: -310.414
Base-Backbone interact. energy: -0.423
local terms energy: -301.974489
where:
bonds (distance) C4'-P energy: -48.264
bonds (distance) P-C4' energy: -50.689
flat angles C4'-P-C4' energy: -69.708
flat angles P-C4'-P energy: -47.848
tors. eta vs tors. theta energy: -85.465
Dist. restrs. and SS energy: 1.273 (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: 2
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -955.291797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.291797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.334339 (E_RNA)
where:
Base-Base interactions energy: -693.449
where: short stacking energy: -254.126
Base-Backbone interact. energy: -0.491
local terms energy: -263.394836
where:
bonds (distance) C4'-P energy: -56.899
bonds (distance) P-C4' energy: -47.110
flat angles C4'-P-C4' energy: -53.869
flat angles P-C4'-P energy: -43.830
tors. eta vs tors. theta energy: -61.687
Dist. restrs. and SS energy: 2.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -968.781231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.781231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.947381 (E_RNA)
where:
Base-Base interactions energy: -713.121
where: short stacking energy: -300.978
Base-Backbone interact. energy: 1.703
local terms energy: -259.529543
where:
bonds (distance) C4'-P energy: -40.583
bonds (distance) P-C4' energy: -57.340
flat angles C4'-P-C4' energy: -51.419
flat angles P-C4'-P energy: -36.550
tors. eta vs tors. theta energy: -73.637
Dist. restrs. and SS energy: 2.166 (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: 4
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -914.278455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.278455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.023966 (E_RNA)
where:
Base-Base interactions energy: -671.608
where: short stacking energy: -273.629
Base-Backbone interact. energy: 1.957
local terms energy: -249.372570
where:
bonds (distance) C4'-P energy: -45.949
bonds (distance) P-C4' energy: -43.595
flat angles C4'-P-C4' energy: -59.836
flat angles P-C4'-P energy: -27.348
tors. eta vs tors. theta energy: -72.645
Dist. restrs. and SS energy: 4.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -1303.213371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.213371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.389788 (E_RNA)
where:
Base-Base interactions energy: -936.792
where: short stacking energy: -401.116
Base-Backbone interact. energy: 0.620
local terms energy: -367.218018
where:
bonds (distance) C4'-P energy: -53.856
bonds (distance) P-C4' energy: -64.087
flat angles C4'-P-C4' energy: -82.610
flat angles P-C4'-P energy: -58.565
tors. eta vs tors. theta energy: -108.100
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: 7
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -1269.057238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.057238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.362076 (E_RNA)
where:
Base-Base interactions energy: -899.789
where: short stacking energy: -375.774
Base-Backbone interact. energy: -0.794
local terms energy: -368.779494
where:
bonds (distance) C4'-P energy: -55.839
bonds (distance) P-C4' energy: -67.438
flat angles C4'-P-C4' energy: -72.003
flat angles P-C4'-P energy: -58.629
tors. eta vs tors. theta energy: -114.870
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -1230.899286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.899286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.974827 (E_RNA)
where:
Base-Base interactions energy: -862.578
where: short stacking energy: -354.431
Base-Backbone interact. energy: -0.799
local terms energy: -369.399825
where:
bonds (distance) C4'-P energy: -68.445
bonds (distance) P-C4' energy: -65.729
flat angles C4'-P-C4' energy: -77.506
flat angles P-C4'-P energy: -54.610
tors. eta vs tors. theta energy: -103.109
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -1205.783971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.783971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.846348 (E_RNA)
where:
Base-Base interactions energy: -840.548
where: short stacking energy: -346.417
Base-Backbone interact. energy: 1.468
local terms energy: -367.765777
where:
bonds (distance) C4'-P energy: -70.127
bonds (distance) P-C4' energy: -65.360
flat angles C4'-P-C4' energy: -82.893
flat angles P-C4'-P energy: -48.747
tors. eta vs tors. theta energy: -100.639
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: 5, replica: 8
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -1155.922327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.922327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.690331 (E_RNA)
where:
Base-Base interactions energy: -822.329
where: short stacking energy: -338.486
Base-Backbone interact. energy: -0.287
local terms energy: -335.074614
where:
bonds (distance) C4'-P energy: -55.776
bonds (distance) P-C4' energy: -64.181
flat angles C4'-P-C4' energy: -67.439
flat angles P-C4'-P energy: -49.881
tors. eta vs tors. theta energy: -97.797
Dist. restrs. and SS energy: 1.768 (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: 1
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -1118.025475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.025475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.619842 (E_RNA)
where:
Base-Base interactions energy: -780.510
where: short stacking energy: -316.105
Base-Backbone interact. energy: 0.624
local terms energy: -339.733641
where:
bonds (distance) C4'-P energy: -54.394
bonds (distance) P-C4' energy: -70.773
flat angles C4'-P-C4' energy: -72.427
flat angles P-C4'-P energy: -55.704
tors. eta vs tors. theta energy: -86.435
Dist. restrs. and SS energy: 1.594 (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: 77
Temperature: 1.200000
Total energy: -1056.761900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.761900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.280388 (E_RNA)
where:
Base-Base interactions energy: -731.271
where: short stacking energy: -301.616
Base-Backbone interact. energy: -0.581
local terms energy: -325.428906
where:
bonds (distance) C4'-P energy: -65.287
bonds (distance) P-C4' energy: -59.586
flat angles C4'-P-C4' energy: -68.221
flat angles P-C4'-P energy: -46.993
tors. eta vs tors. theta energy: -85.342
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: 8, replica: 2
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -986.065685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.065685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.128993 (E_RNA)
where:
Base-Base interactions energy: -685.270
where: short stacking energy: -288.162
Base-Backbone interact. energy: -1.002
local terms energy: -302.940605
where:
bonds (distance) C4'-P energy: -66.464
bonds (distance) P-C4' energy: -60.387
flat angles C4'-P-C4' energy: -63.954
flat angles P-C4'-P energy: -41.366
tors. eta vs tors. theta energy: -70.770
Dist. restrs. and SS energy: 3.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -971.264331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.264331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.223297 (E_RNA)
where:
Base-Base interactions energy: -690.485
where: short stacking energy: -278.274
Base-Backbone interact. energy: 0.950
local terms energy: -283.688285
where:
bonds (distance) C4'-P energy: -45.678
bonds (distance) P-C4' energy: -64.118
flat angles C4'-P-C4' energy: -55.571
flat angles P-C4'-P energy: -40.216
tors. eta vs tors. theta energy: -78.104
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: 10, replica: 4
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -899.387572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.387572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.948767 (E_RNA)
where:
Base-Base interactions energy: -635.174
where: short stacking energy: -238.930
Base-Backbone interact. energy: 0.815
local terms energy: -268.991794
where:
bonds (distance) C4'-P energy: -51.379
bonds (distance) P-C4' energy: -61.148
flat angles C4'-P-C4' energy: -55.000
flat angles P-C4'-P energy: -39.697
tors. eta vs tors. theta energy: -61.769
Dist. restrs. and SS energy: 3.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1291.441716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.441716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.315095 (E_RNA)
where:
Base-Base interactions energy: -908.215
where: short stacking energy: -386.618
Base-Backbone interact. energy: -0.656
local terms energy: -383.443517
where:
bonds (distance) C4'-P energy: -64.961
bonds (distance) P-C4' energy: -70.418
flat angles C4'-P-C4' energy: -85.735
flat angles P-C4'-P energy: -57.780
tors. eta vs tors. theta energy: -104.549
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -1276.129564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.129564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.484211 (E_RNA)
where:
Base-Base interactions energy: -901.880
where: short stacking energy: -373.962
Base-Backbone interact. energy: -0.302
local terms energy: -374.302926
where:
bonds (distance) C4'-P energy: -60.571
bonds (distance) P-C4' energy: -66.568
flat angles C4'-P-C4' energy: -77.710
flat angles P-C4'-P energy: -58.962
tors. eta vs tors. theta energy: -110.492
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: 5
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -1247.754184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.754184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.079096 (E_RNA)
where:
Base-Base interactions energy: -887.776
where: short stacking energy: -370.910
Base-Backbone interact. energy: -0.605
local terms energy: -360.697950
where:
bonds (distance) C4'-P energy: -62.954
bonds (distance) P-C4' energy: -59.236
flat angles C4'-P-C4' energy: -74.037
flat angles P-C4'-P energy: -59.824
tors. eta vs tors. theta energy: -104.648
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -1197.125429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.125429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.907050 (E_RNA)
where:
Base-Base interactions energy: -864.952
where: short stacking energy: -362.701
Base-Backbone interact. energy: 0.796
local terms energy: -333.750427
where:
bonds (distance) C4'-P energy: -49.748
bonds (distance) P-C4' energy: -63.417
flat angles C4'-P-C4' energy: -70.409
flat angles P-C4'-P energy: -46.407
tors. eta vs tors. theta energy: -103.769
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: 5, replica: 8
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -1166.251681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.251681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.521465 (E_RNA)
where:
Base-Base interactions energy: -827.697
where: short stacking energy: -340.483
Base-Backbone interact. energy: -0.695
local terms energy: -339.129528
where:
bonds (distance) C4'-P energy: -51.726
bonds (distance) P-C4' energy: -58.187
flat angles C4'-P-C4' energy: -73.353
flat angles P-C4'-P energy: -58.122
tors. eta vs tors. theta energy: -97.742
Dist. restrs. and SS energy: 1.270 (S_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: 78
Temperature: 1.150000
Total energy: -1107.342930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.342930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.940054 (E_RNA)
where:
Base-Base interactions energy: -788.352
where: short stacking energy: -340.511
Base-Backbone interact. energy: 2.704
local terms energy: -322.291862
where:
bonds (distance) C4'-P energy: -52.201
bonds (distance) P-C4' energy: -56.232
flat angles C4'-P-C4' energy: -77.514
flat angles P-C4'-P energy: -46.853
tors. eta vs tors. theta energy: -89.491
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: 6
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -1029.054028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.054028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.492931 (E_RNA)
where:
Base-Base interactions energy: -733.177
where: short stacking energy: -306.973
Base-Backbone interact. energy: 0.219
local terms energy: -297.534354
where:
bonds (distance) C4'-P energy: -57.676
bonds (distance) P-C4' energy: -45.772
flat angles C4'-P-C4' energy: -63.288
flat angles P-C4'-P energy: -47.318
tors. eta vs tors. theta energy: -83.481
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: 8, replica: 2
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -955.005234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.005234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.376829 (E_RNA)
where:
Base-Base interactions energy: -675.507
where: short stacking energy: -285.976
Base-Backbone interact. energy: -2.308
local terms energy: -284.532935
where:
bonds (distance) C4'-P energy: -65.210
bonds (distance) P-C4' energy: -63.792
flat angles C4'-P-C4' energy: -56.990
flat angles P-C4'-P energy: -26.419
tors. eta vs tors. theta energy: -72.122
Dist. restrs. and SS energy: 6.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -939.095758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.095758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.790529 (E_RNA)
where:
Base-Base interactions energy: -670.506
where: short stacking energy: -271.699
Base-Backbone interact. energy: -1.427
local terms energy: -271.857777
where:
bonds (distance) C4'-P energy: -62.593
bonds (distance) P-C4' energy: -36.901
flat angles C4'-P-C4' energy: -60.250
flat angles P-C4'-P energy: -47.643
tors. eta vs tors. theta energy: -64.471
Dist. restrs. and SS energy: 4.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -917.904177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.904177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.102896 (E_RNA)
where:
Base-Base interactions energy: -679.058
where: short stacking energy: -269.722
Base-Backbone interact. energy: 2.613
local terms energy: -243.658699
where:
bonds (distance) C4'-P energy: -54.698
bonds (distance) P-C4' energy: -42.437
flat angles C4'-P-C4' energy: -52.552
flat angles P-C4'-P energy: -36.444
tors. eta vs tors. theta energy: -57.528
Dist. restrs. and SS energy: 2.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1300.030017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.030017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.357086 (E_RNA)
where:
Base-Base interactions energy: -908.238
where: short stacking energy: -369.580
Base-Backbone interact. energy: -1.259
local terms energy: -391.860677
where:
bonds (distance) C4'-P energy: -69.503
bonds (distance) P-C4' energy: -72.699
flat angles C4'-P-C4' energy: -79.032
flat angles P-C4'-P energy: -63.031
tors. eta vs tors. theta energy: -107.595
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -1275.907227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.907227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.196359 (E_RNA)
where:
Base-Base interactions energy: -900.096
where: short stacking energy: -375.009
Base-Backbone interact. energy: -1.508
local terms energy: -374.592356
where:
bonds (distance) C4'-P energy: -71.212
bonds (distance) P-C4' energy: -69.790
flat angles C4'-P-C4' energy: -74.921
flat angles P-C4'-P energy: -53.840
tors. eta vs tors. theta energy: -104.829
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: 3, replica: 5
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -1245.610298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.610298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.790439 (E_RNA)
where:
Base-Base interactions energy: -883.554
where: short stacking energy: -369.711
Base-Backbone interact. energy: -0.408
local terms energy: -362.828135
where:
bonds (distance) C4'-P energy: -65.632
bonds (distance) P-C4' energy: -62.071
flat angles C4'-P-C4' energy: -71.524
flat angles P-C4'-P energy: -52.438
tors. eta vs tors. theta energy: -111.163
Dist. restrs. and SS energy: 1.180 (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: 9
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -1181.373697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.373697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.286442 (E_RNA)
where:
Base-Base interactions energy: -847.521
where: short stacking energy: -342.350
Base-Backbone interact. energy: -0.167
local terms energy: -334.598944
where:
bonds (distance) C4'-P energy: -54.539
bonds (distance) P-C4' energy: -62.946
flat angles C4'-P-C4' energy: -68.289
flat angles P-C4'-P energy: -54.604
tors. eta vs tors. theta energy: -94.221
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: 5, replica: 8
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -1131.600904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.600904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.261476 (E_RNA)
where:
Base-Base interactions energy: -806.099
where: short stacking energy: -332.159
Base-Backbone interact. energy: -0.569
local terms energy: -327.003380
where:
bonds (distance) C4'-P energy: -65.711
bonds (distance) P-C4' energy: -50.151
flat angles C4'-P-C4' energy: -65.971
flat angles P-C4'-P energy: -47.954
tors. eta vs tors. theta energy: -97.218
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -1093.731252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.731252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.998081 (E_RNA)
where:
Base-Base interactions energy: -783.023
where: short stacking energy: -334.625
Base-Backbone interact. energy: -0.703
local terms energy: -311.271956
where:
bonds (distance) C4'-P energy: -49.120
bonds (distance) P-C4' energy: -65.697
flat angles C4'-P-C4' energy: -64.278
flat angles P-C4'-P energy: -40.221
tors. eta vs tors. theta energy: -91.956
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: 7, replica: 1
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -1058.308933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.308933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.598810 (E_RNA)
where:
Base-Base interactions energy: -748.211
where: short stacking energy: -296.374
Base-Backbone interact. energy: -1.656
local terms energy: -309.731741
where:
bonds (distance) C4'-P energy: -47.592
bonds (distance) P-C4' energy: -64.025
flat angles C4'-P-C4' energy: -67.381
flat angles P-C4'-P energy: -50.474
tors. eta vs tors. theta energy: -80.259
Dist. restrs. and SS energy: 1.290 (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: 2
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -980.380177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.380177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.399473 (E_RNA)
where:
Base-Base interactions energy: -704.854
where: short stacking energy: -281.482
Base-Backbone interact. energy: 6.016
local terms energy: -282.561320
where:
bonds (distance) C4'-P energy: -52.787
bonds (distance) P-C4' energy: -57.910
flat angles C4'-P-C4' energy: -63.271
flat angles P-C4'-P energy: -33.859
tors. eta vs tors. theta energy: -74.734
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -952.354450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.354450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.917994 (E_RNA)
where:
Base-Base interactions energy: -664.192
where: short stacking energy: -267.258
Base-Backbone interact. energy: 1.286
local terms energy: -291.012813
where:
bonds (distance) C4'-P energy: -57.179
bonds (distance) P-C4' energy: -55.117
flat angles C4'-P-C4' energy: -62.497
flat angles P-C4'-P energy: -44.216
tors. eta vs tors. theta energy: -72.004
Dist. restrs. and SS energy: 1.564 (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: 4
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -962.803640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.803640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.054943 (E_RNA)
where:
Base-Base interactions energy: -660.339
where: short stacking energy: -272.913
Base-Backbone interact. energy: -1.544
local terms energy: -305.171694
where:
bonds (distance) C4'-P energy: -65.242
bonds (distance) P-C4' energy: -61.230
flat angles C4'-P-C4' energy: -60.714
flat angles P-C4'-P energy: -46.894
tors. eta vs tors. theta energy: -71.092
Dist. restrs. and SS energy: 4.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1309.182403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.182403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.380967 (E_RNA)
where:
Base-Base interactions energy: -941.161
where: short stacking energy: -395.016
Base-Backbone interact. energy: -0.563
local terms energy: -368.657141
where:
bonds (distance) C4'-P energy: -51.508
bonds (distance) P-C4' energy: -66.756
flat angles C4'-P-C4' energy: -78.815
flat angles P-C4'-P energy: -55.167
tors. eta vs tors. theta energy: -116.411
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -1276.157753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.157753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.413549 (E_RNA)
where:
Base-Base interactions energy: -916.998
where: short stacking energy: -377.634
Base-Backbone interact. energy: 1.273
local terms energy: -360.688762
where:
bonds (distance) C4'-P energy: -65.288
bonds (distance) P-C4' energy: -57.767
flat angles C4'-P-C4' energy: -76.126
flat angles P-C4'-P energy: -58.408
tors. eta vs tors. theta energy: -103.100
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: 3, replica: 5
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -1273.426848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.426848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.752388 (E_RNA)
where:
Base-Base interactions energy: -893.137
where: short stacking energy: -376.921
Base-Backbone interact. energy: -0.868
local terms energy: -380.747606
where:
bonds (distance) C4'-P energy: -64.918
bonds (distance) P-C4' energy: -62.987
flat angles C4'-P-C4' energy: -78.032
flat angles P-C4'-P energy: -57.006
tors. eta vs tors. theta energy: -117.805
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -1200.006340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.006340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.776176 (E_RNA)
where:
Base-Base interactions energy: -858.988
where: short stacking energy: -361.475
Base-Backbone interact. energy: -0.250
local terms energy: -341.538408
where:
bonds (distance) C4'-P energy: -51.360
bonds (distance) P-C4' energy: -64.451
flat angles C4'-P-C4' energy: -73.691
flat angles P-C4'-P energy: -48.475
tors. eta vs tors. theta energy: -103.562
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: 8
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -1162.619426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.619426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.989494 (E_RNA)
where:
Base-Base interactions energy: -800.593
where: short stacking energy: -358.355
Base-Backbone interact. energy: 1.642
local terms energy: -365.038579
where:
bonds (distance) C4'-P energy: -64.995
bonds (distance) P-C4' energy: -64.110
flat angles C4'-P-C4' energy: -76.500
flat angles P-C4'-P energy: -50.311
tors. eta vs tors. theta energy: -109.123
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: 6
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -1067.382356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.382356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.135903 (E_RNA)
where:
Base-Base interactions energy: -761.809
where: short stacking energy: -329.494
Base-Backbone interact. energy: -1.046
local terms energy: -305.280880
where:
bonds (distance) C4'-P energy: -48.668
bonds (distance) P-C4' energy: -48.046
flat angles C4'-P-C4' energy: -73.905
flat angles P-C4'-P energy: -47.826
tors. eta vs tors. theta energy: -86.837
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: 1
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -1092.962605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.962605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.339928 (E_RNA)
where:
Base-Base interactions energy: -777.503
where: short stacking energy: -307.489
Base-Backbone interact. energy: -0.993
local terms energy: -314.843998
where:
bonds (distance) C4'-P energy: -51.327
bonds (distance) P-C4' energy: -55.163
flat angles C4'-P-C4' energy: -72.080
flat angles P-C4'-P energy: -46.899
tors. eta vs tors. theta energy: -89.376
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -941.111678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.111678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.522148 (E_RNA)
where:
Base-Base interactions energy: -670.009
where: short stacking energy: -281.904
Base-Backbone interact. energy: 1.162
local terms energy: -274.674258
where:
bonds (distance) C4'-P energy: -55.700
bonds (distance) P-C4' energy: -52.479
flat angles C4'-P-C4' energy: -55.599
flat angles P-C4'-P energy: -46.198
tors. eta vs tors. theta energy: -64.698
Dist. restrs. and SS energy: 2.410 (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: 80
Temperature: 1.300000
Total energy: -949.370352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.370352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.150509 (E_RNA)
where:
Base-Base interactions energy: -678.220
where: short stacking energy: -265.671
Base-Backbone interact. energy: -2.051
local terms energy: -271.879815
where:
bonds (distance) C4'-P energy: -51.915
bonds (distance) P-C4' energy: -53.402
flat angles C4'-P-C4' energy: -56.578
flat angles P-C4'-P energy: -42.889
tors. eta vs tors. theta energy: -67.096
Dist. restrs. and SS energy: 2.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -943.886856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.886856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.752924 (E_RNA)
where:
Base-Base interactions energy: -674.958
where: short stacking energy: -275.917
Base-Backbone interact. energy: -0.359
local terms energy: -274.435513
where:
bonds (distance) C4'-P energy: -61.912
bonds (distance) P-C4' energy: -53.519
flat angles C4'-P-C4' energy: -63.289
flat angles P-C4'-P energy: -37.776
tors. eta vs tors. theta energy: -57.940
Dist. restrs. and SS energy: 5.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1314.860230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.860230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.072628 (E_RNA)
where:
Base-Base interactions energy: -922.099
where: short stacking energy: -390.364
Base-Backbone interact. energy: -0.698
local terms energy: -392.276134
where:
bonds (distance) C4'-P energy: -69.961
bonds (distance) P-C4' energy: -74.399
flat angles C4'-P-C4' energy: -74.868
flat angles P-C4'-P energy: -57.727
tors. eta vs tors. theta energy: -115.321
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: 81
Temperature: 0.950000
Total energy: -1279.535648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.535648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.922992 (E_RNA)
where:
Base-Base interactions energy: -893.666
where: short stacking energy: -362.818
Base-Backbone interact. energy: -0.546
local terms energy: -385.710818
where:
bonds (distance) C4'-P energy: -70.712
bonds (distance) P-C4' energy: -68.854
flat angles C4'-P-C4' energy: -79.887
flat angles P-C4'-P energy: -63.438
tors. eta vs tors. theta energy: -102.821
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: 5
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -1267.475193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.475193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.541689 (E_RNA)
where:
Base-Base interactions energy: -901.736
where: short stacking energy: -389.182
Base-Backbone interact. energy: 0.356
local terms energy: -367.162179
where:
bonds (distance) C4'-P energy: -57.060
bonds (distance) P-C4' energy: -64.811
flat angles C4'-P-C4' energy: -73.590
flat angles P-C4'-P energy: -57.120
tors. eta vs tors. theta energy: -114.581
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: 4, replica: 9
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -1211.292383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.292383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.421236 (E_RNA)
where:
Base-Base interactions energy: -859.126
where: short stacking energy: -366.296
Base-Backbone interact. energy: -1.460
local terms energy: -352.492660
where:
bonds (distance) C4'-P energy: -61.401
bonds (distance) P-C4' energy: -68.397
flat angles C4'-P-C4' energy: -75.134
flat angles P-C4'-P energy: -51.134
tors. eta vs tors. theta energy: -96.427
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -1160.113520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.113520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.852852 (E_RNA)
where:
Base-Base interactions energy: -810.860
where: short stacking energy: -345.999
Base-Backbone interact. energy: -0.445
local terms energy: -350.548292
where:
bonds (distance) C4'-P energy: -64.219
bonds (distance) P-C4' energy: -66.612
flat angles C4'-P-C4' energy: -73.586
flat angles P-C4'-P energy: -43.070
tors. eta vs tors. theta energy: -103.061
Dist. restrs. and SS energy: 1.739 (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: 6
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -1057.237490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.237490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.811655 (E_RNA)
where:
Base-Base interactions energy: -759.737
where: short stacking energy: -310.378
Base-Backbone interact. energy: 0.244
local terms energy: -298.318354
where:
bonds (distance) C4'-P energy: -52.830
bonds (distance) P-C4' energy: -55.007
flat angles C4'-P-C4' energy: -69.137
flat angles P-C4'-P energy: -43.247
tors. eta vs tors. theta energy: -78.097
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: 7, replica: 1
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -1054.051447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.051447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.116265 (E_RNA)
where:
Base-Base interactions energy: -749.806
where: short stacking energy: -300.920
Base-Backbone interact. energy: -1.356
local terms energy: -303.953723
where:
bonds (distance) C4'-P energy: -48.897
bonds (distance) P-C4' energy: -69.701
flat angles C4'-P-C4' energy: -68.500
flat angles P-C4'-P energy: -41.159
tors. eta vs tors. theta energy: -75.696
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: 8, replica: 2
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -962.907676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.907676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.605980 (E_RNA)
where:
Base-Base interactions energy: -667.854
where: short stacking energy: -279.693
Base-Backbone interact. energy: -1.807
local terms energy: -294.944611
where:
bonds (distance) C4'-P energy: -61.056
bonds (distance) P-C4' energy: -59.771
flat angles C4'-P-C4' energy: -55.600
flat angles P-C4'-P energy: -46.022
tors. eta vs tors. theta energy: -72.496
Dist. restrs. and SS energy: 1.698 (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: 4
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -930.233686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.233686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.422178 (E_RNA)
where:
Base-Base interactions energy: -654.244
where: short stacking energy: -249.172
Base-Backbone interact. energy: -0.667
local terms energy: -276.510937
where:
bonds (distance) C4'-P energy: -59.863
bonds (distance) P-C4' energy: -56.099
flat angles C4'-P-C4' energy: -57.693
flat angles P-C4'-P energy: -38.114
tors. eta vs tors. theta energy: -64.742
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -923.316458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.316458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.638367 (E_RNA)
where:
Base-Base interactions energy: -670.500
where: short stacking energy: -259.424
Base-Backbone interact. energy: -1.018
local terms energy: -255.119920
where:
bonds (distance) C4'-P energy: -48.781
bonds (distance) P-C4' energy: -49.087
flat angles C4'-P-C4' energy: -56.093
flat angles P-C4'-P energy: -41.742
tors. eta vs tors. theta energy: -59.417
Dist. restrs. and SS energy: 3.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -1296.578735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.578735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.545164 (E_RNA)
where:
Base-Base interactions energy: -909.902
where: short stacking energy: -387.961
Base-Backbone interact. energy: -0.422
local terms energy: -387.220644
where:
bonds (distance) C4'-P energy: -63.973
bonds (distance) P-C4' energy: -69.024
flat angles C4'-P-C4' energy: -77.882
flat angles P-C4'-P energy: -56.870
tors. eta vs tors. theta energy: -119.471
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: 2, replica: 10
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -1268.365652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.365652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.477338 (E_RNA)
where:
Base-Base interactions energy: -895.036
where: short stacking energy: -378.110
Base-Backbone interact. energy: -0.204
local terms energy: -374.237248
where:
bonds (distance) C4'-P energy: -59.294
bonds (distance) P-C4' energy: -69.652
flat angles C4'-P-C4' energy: -78.270
flat angles P-C4'-P energy: -60.590
tors. eta vs tors. theta energy: -106.432
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: 3, replica: 5
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -1249.038082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.038082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.755721 (E_RNA)
where:
Base-Base interactions energy: -878.649
where: short stacking energy: -364.142
Base-Backbone interact. energy: -0.916
local terms energy: -370.189833
where:
bonds (distance) C4'-P energy: -53.106
bonds (distance) P-C4' energy: -71.651
flat angles C4'-P-C4' energy: -76.290
flat angles P-C4'-P energy: -58.916
tors. eta vs tors. theta energy: -110.227
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: 4, replica: 9
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -1189.371487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.371487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.843177 (E_RNA)
where:
Base-Base interactions energy: -842.615
where: short stacking energy: -346.562
Base-Backbone interact. energy: -0.871
local terms energy: -346.758373
where:
bonds (distance) C4'-P energy: -64.310
bonds (distance) P-C4' energy: -63.047
flat angles C4'-P-C4' energy: -70.774
flat angles P-C4'-P energy: -49.528
tors. eta vs tors. theta energy: -99.100
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -1135.215522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.215522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.081320 (E_RNA)
where:
Base-Base interactions energy: -792.646
where: short stacking energy: -323.649
Base-Backbone interact. energy: -1.386
local terms energy: -343.049670
where:
bonds (distance) C4'-P energy: -57.264
bonds (distance) P-C4' energy: -55.978
flat angles C4'-P-C4' energy: -76.882
flat angles P-C4'-P energy: -50.974
tors. eta vs tors. theta energy: -101.951
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -1056.663711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.663711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.207690 (E_RNA)
where:
Base-Base interactions energy: -743.001
where: short stacking energy: -315.781
Base-Backbone interact. energy: -1.037
local terms energy: -314.169482
where:
bonds (distance) C4'-P energy: -60.126
bonds (distance) P-C4' energy: -59.697
flat angles C4'-P-C4' energy: -59.882
flat angles P-C4'-P energy: -50.203
tors. eta vs tors. theta energy: -84.263
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: 7, replica: 1
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -1059.397591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.397591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.228147 (E_RNA)
where:
Base-Base interactions energy: -741.902
where: short stacking energy: -294.434
Base-Backbone interact. energy: 0.418
local terms energy: -320.744795
where:
bonds (distance) C4'-P energy: -61.163
bonds (distance) P-C4' energy: -70.350
flat angles C4'-P-C4' energy: -73.762
flat angles P-C4'-P energy: -41.651
tors. eta vs tors. theta energy: -73.819
Dist. restrs. and SS energy: 2.831 (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: 2
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -957.510083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.510083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.010680 (E_RNA)
where:
Base-Base interactions energy: -681.957
where: short stacking energy: -268.895
Base-Backbone interact. energy: 0.273
local terms energy: -278.326365
where:
bonds (distance) C4'-P energy: -55.434
bonds (distance) P-C4' energy: -62.155
flat angles C4'-P-C4' energy: -56.144
flat angles P-C4'-P energy: -33.868
tors. eta vs tors. theta energy: -70.725
Dist. restrs. and SS energy: 2.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -941.047166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.047166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.320920 (E_RNA)
where:
Base-Base interactions energy: -674.830
where: short stacking energy: -272.547
Base-Backbone interact. energy: 1.892
local terms energy: -275.382765
where:
bonds (distance) C4'-P energy: -31.390
bonds (distance) P-C4' energy: -60.527
flat angles C4'-P-C4' energy: -69.601
flat angles P-C4'-P energy: -44.155
tors. eta vs tors. theta energy: -69.710
Dist. restrs. and SS energy: 7.274 (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: 82
Temperature: 1.350000
Total energy: -899.966943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.966943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.132857 (E_RNA)
where:
Base-Base interactions energy: -636.402
where: short stacking energy: -248.335
Base-Backbone interact. energy: -0.872
local terms energy: -265.858908
where:
bonds (distance) C4'-P energy: -49.606
bonds (distance) P-C4' energy: -60.158
flat angles C4'-P-C4' energy: -61.922
flat angles P-C4'-P energy: -37.328
tors. eta vs tors. theta energy: -56.846
Dist. restrs. and SS energy: 3.166 (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: 7
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -1311.818755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.818755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.500030 (E_RNA)
where:
Base-Base interactions energy: -938.409
where: short stacking energy: -399.245
Base-Backbone interact. energy: -0.489
local terms energy: -373.602323
where:
bonds (distance) C4'-P energy: -69.935
bonds (distance) P-C4' energy: -59.269
flat angles C4'-P-C4' energy: -81.678
flat angles P-C4'-P energy: -48.249
tors. eta vs tors. theta energy: -114.472
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: 2, replica: 10
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -1271.550028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.550028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.319311 (E_RNA)
where:
Base-Base interactions energy: -885.318
where: short stacking energy: -362.989
Base-Backbone interact. energy: -0.520
local terms energy: -386.481418
where:
bonds (distance) C4'-P energy: -73.679
bonds (distance) P-C4' energy: -74.100
flat angles C4'-P-C4' energy: -75.887
flat angles P-C4'-P energy: -59.841
tors. eta vs tors. theta energy: -102.975
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: 3, replica: 5
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -1249.175896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.175896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.638917 (E_RNA)
where:
Base-Base interactions energy: -889.310
where: short stacking energy: -376.525
Base-Backbone interact. energy: -1.229
local terms energy: -359.100310
where:
bonds (distance) C4'-P energy: -67.506
bonds (distance) P-C4' energy: -66.438
flat angles C4'-P-C4' energy: -71.414
flat angles P-C4'-P energy: -47.096
tors. eta vs tors. theta energy: -106.647
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: 9
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -1171.474607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.474607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.706677 (E_RNA)
where:
Base-Base interactions energy: -820.431
where: short stacking energy: -343.382
Base-Backbone interact. energy: -1.791
local terms energy: -350.484546
where:
bonds (distance) C4'-P energy: -66.833
bonds (distance) P-C4' energy: -63.371
flat angles C4'-P-C4' energy: -73.084
flat angles P-C4'-P energy: -44.729
tors. eta vs tors. theta energy: -102.467
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: 5, replica: 8
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -1127.477816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.477816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.936000 (E_RNA)
where:
Base-Base interactions energy: -786.224
where: short stacking energy: -323.512
Base-Backbone interact. energy: -0.715
local terms energy: -341.996990
where:
bonds (distance) C4'-P energy: -63.317
bonds (distance) P-C4' energy: -67.070
flat angles C4'-P-C4' energy: -77.103
flat angles P-C4'-P energy: -49.272
tors. eta vs tors. theta energy: -85.235
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: 6, replica: 1
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -1112.483779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.483779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.407258 (E_RNA)
where:
Base-Base interactions energy: -781.436
where: short stacking energy: -331.562
Base-Backbone interact. energy: -1.641
local terms energy: -330.330658
where:
bonds (distance) C4'-P energy: -56.599
bonds (distance) P-C4' energy: -55.037
flat angles C4'-P-C4' energy: -72.083
flat angles P-C4'-P energy: -49.803
tors. eta vs tors. theta energy: -96.809
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -1042.542134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.542134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.180661 (E_RNA)
where:
Base-Base interactions energy: -731.406
where: short stacking energy: -306.222
Base-Backbone interact. energy: -0.783
local terms energy: -310.992238
where:
bonds (distance) C4'-P energy: -61.441
bonds (distance) P-C4' energy: -54.626
flat angles C4'-P-C4' energy: -63.574
flat angles P-C4'-P energy: -50.596
tors. eta vs tors. theta energy: -80.754
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: 3
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -993.771601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.771601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.355535 (E_RNA)
where:
Base-Base interactions energy: -697.055
where: short stacking energy: -277.932
Base-Backbone interact. energy: -1.772
local terms energy: -296.528641
where:
bonds (distance) C4'-P energy: -52.981
bonds (distance) P-C4' energy: -51.543
flat angles C4'-P-C4' energy: -72.682
flat angles P-C4'-P energy: -46.644
tors. eta vs tors. theta energy: -72.678
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -958.365728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.365728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.023051 (E_RNA)
where:
Base-Base interactions energy: -690.119
where: short stacking energy: -276.205
Base-Backbone interact. energy: 4.662
local terms energy: -273.565717
where:
bonds (distance) C4'-P energy: -53.125
bonds (distance) P-C4' energy: -51.418
flat angles C4'-P-C4' energy: -61.628
flat angles P-C4'-P energy: -45.587
tors. eta vs tors. theta energy: -61.808
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: 10, replica: 4
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -918.015850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.015850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.699905 (E_RNA)
where:
Base-Base interactions energy: -646.516
where: short stacking energy: -239.178
Base-Backbone interact. energy: 0.961
local terms energy: -274.145561
where:
bonds (distance) C4'-P energy: -51.760
bonds (distance) P-C4' energy: -50.049
flat angles C4'-P-C4' energy: -57.670
flat angles P-C4'-P energy: -49.519
tors. eta vs tors. theta energy: -65.147
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1314.552984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.552984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.987213 (E_RNA)
where:
Base-Base interactions energy: -941.348
where: short stacking energy: -397.501
Base-Backbone interact. energy: 0.242
local terms energy: -373.881809
where:
bonds (distance) C4'-P energy: -68.146
bonds (distance) P-C4' energy: -63.730
flat angles C4'-P-C4' energy: -72.678
flat angles P-C4'-P energy: -55.965
tors. eta vs tors. theta energy: -113.363
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: 2, replica: 10
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -1274.230652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.230652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.306308 (E_RNA)
where:
Base-Base interactions energy: -907.556
where: short stacking energy: -379.327
Base-Backbone interact. energy: -1.043
local terms energy: -366.707534
where:
bonds (distance) C4'-P energy: -66.369
bonds (distance) P-C4' energy: -62.960
flat angles C4'-P-C4' energy: -82.912
flat angles P-C4'-P energy: -46.052
tors. eta vs tors. theta energy: -108.415
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: 3, replica: 5
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -1246.702801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.702801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.748033 (E_RNA)
where:
Base-Base interactions energy: -874.529
where: short stacking energy: -368.900
Base-Backbone interact. energy: -0.263
local terms energy: -372.956235
where:
bonds (distance) C4'-P energy: -69.754
bonds (distance) P-C4' energy: -66.258
flat angles C4'-P-C4' energy: -74.636
flat angles P-C4'-P energy: -48.578
tors. eta vs tors. theta energy: -113.731
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: 4, replica: 9
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -1211.728069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.728069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.611611 (E_RNA)
where:
Base-Base interactions energy: -854.596
where: short stacking energy: -358.147
Base-Backbone interact. energy: -3.475
local terms energy: -354.540741
where:
bonds (distance) C4'-P energy: -64.492
bonds (distance) P-C4' energy: -63.648
flat angles C4'-P-C4' energy: -77.224
flat angles P-C4'-P energy: -41.234
tors. eta vs tors. theta energy: -107.942
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: 5, replica: 8
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -1145.920438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.920438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.251789 (E_RNA)
where:
Base-Base interactions energy: -790.176
where: short stacking energy: -316.316
Base-Backbone interact. energy: -0.198
local terms energy: -355.877999
where:
bonds (distance) C4'-P energy: -65.489
bonds (distance) P-C4' energy: -61.013
flat angles C4'-P-C4' energy: -83.215
flat angles P-C4'-P energy: -52.554
tors. eta vs tors. theta energy: -93.607
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: 1
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -1103.465657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.465657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.002135 (E_RNA)
where:
Base-Base interactions energy: -776.112
where: short stacking energy: -324.314
Base-Backbone interact. energy: -1.587
local terms energy: -326.303092
where:
bonds (distance) C4'-P energy: -57.029
bonds (distance) P-C4' energy: -59.748
flat angles C4'-P-C4' energy: -72.410
flat angles P-C4'-P energy: -48.647
tors. eta vs tors. theta energy: -88.469
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: 84
Temperature: 1.200000
Total energy: -1050.538234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.538234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.848983 (E_RNA)
where:
Base-Base interactions energy: -745.417
where: short stacking energy: -312.043
Base-Backbone interact. energy: 2.212
local terms energy: -309.643899
where:
bonds (distance) C4'-P energy: -60.443
bonds (distance) P-C4' energy: -52.827
flat angles C4'-P-C4' energy: -77.853
flat angles P-C4'-P energy: -32.445
tors. eta vs tors. theta energy: -86.076
Dist. restrs. and SS energy: 2.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -948.659628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.659628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.838984 (E_RNA)
where:
Base-Base interactions energy: -666.030
where: short stacking energy: -270.494
Base-Backbone interact. energy: -0.081
local terms energy: -289.969262
where:
bonds (distance) C4'-P energy: -54.696
bonds (distance) P-C4' energy: -54.279
flat angles C4'-P-C4' energy: -68.350
flat angles P-C4'-P energy: -46.454
tors. eta vs tors. theta energy: -66.191
Dist. restrs. and SS energy: 6.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -935.461777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.461777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.320714 (E_RNA)
where:
Base-Base interactions energy: -665.398
where: short stacking energy: -290.644
Base-Backbone interact. energy: 0.781
local terms energy: -272.703332
where:
bonds (distance) C4'-P energy: -56.300
bonds (distance) P-C4' energy: -51.006
flat angles C4'-P-C4' energy: -63.601
flat angles P-C4'-P energy: -32.750
tors. eta vs tors. theta energy: -69.047
Dist. restrs. and SS energy: 1.859 (S_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: 84
Temperature: 1.350000
Total energy: -917.082464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.082464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.693295 (E_RNA)
where:
Base-Base interactions energy: -673.326
where: short stacking energy: -257.499
Base-Backbone interact. energy: 0.025
local terms energy: -246.391984
where:
bonds (distance) C4'-P energy: -42.018
bonds (distance) P-C4' energy: -53.442
flat angles C4'-P-C4' energy: -56.833
flat angles P-C4'-P energy: -30.274
tors. eta vs tors. theta energy: -63.824
Dist. restrs. and SS energy: 2.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -1318.392850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.392850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.982318 (E_RNA)
where:
Base-Base interactions energy: -926.619
where: short stacking energy: -385.455
Base-Backbone interact. energy: -0.241
local terms energy: -392.122425
where:
bonds (distance) C4'-P energy: -73.178
bonds (distance) P-C4' energy: -74.768
flat angles C4'-P-C4' energy: -77.836
flat angles P-C4'-P energy: -52.413
tors. eta vs tors. theta energy: -113.927
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: 10
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -1268.512516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.512516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.800979 (E_RNA)
where:
Base-Base interactions energy: -887.228
where: short stacking energy: -363.939
Base-Backbone interact. energy: -0.991
local terms energy: -381.581700
where:
bonds (distance) C4'-P energy: -71.963
bonds (distance) P-C4' energy: -70.355
flat angles C4'-P-C4' energy: -75.670
flat angles P-C4'-P energy: -60.884
tors. eta vs tors. theta energy: -102.710
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -1279.015557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.015557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.600742 (E_RNA)
where:
Base-Base interactions energy: -900.417
where: short stacking energy: -369.885
Base-Backbone interact. energy: -0.216
local terms energy: -378.967026
where:
bonds (distance) C4'-P energy: -71.055
bonds (distance) P-C4' energy: -66.608
flat angles C4'-P-C4' energy: -75.650
flat angles P-C4'-P energy: -57.100
tors. eta vs tors. theta energy: -108.554
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: 9
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -1213.781516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.781516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.727905 (E_RNA)
where:
Base-Base interactions energy: -858.954
where: short stacking energy: -347.017
Base-Backbone interact. energy: -2.515
local terms energy: -353.259038
where:
bonds (distance) C4'-P energy: -58.046
bonds (distance) P-C4' energy: -58.194
flat angles C4'-P-C4' energy: -82.624
flat angles P-C4'-P energy: -53.732
tors. eta vs tors. theta energy: -100.663
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: 5, replica: 8
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -1145.663597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.663597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.208604 (E_RNA)
where:
Base-Base interactions energy: -802.209
where: short stacking energy: -349.258
Base-Backbone interact. energy: 1.908
local terms energy: -345.907421
where:
bonds (distance) C4'-P energy: -59.071
bonds (distance) P-C4' energy: -60.094
flat angles C4'-P-C4' energy: -74.553
flat angles P-C4'-P energy: -57.233
tors. eta vs tors. theta energy: -94.957
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -1104.527171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.527171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.613084 (E_RNA)
where:
Base-Base interactions energy: -773.252
where: short stacking energy: -328.336
Base-Backbone interact. energy: -0.786
local terms energy: -331.574430
where:
bonds (distance) C4'-P energy: -58.697
bonds (distance) P-C4' energy: -64.236
flat angles C4'-P-C4' energy: -59.662
flat angles P-C4'-P energy: -50.061
tors. eta vs tors. theta energy: -98.918
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: 7, replica: 1
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -1092.415601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.415601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.637215 (E_RNA)
where:
Base-Base interactions energy: -786.593
where: short stacking energy: -314.897
Base-Backbone interact. energy: 0.158
local terms energy: -308.201536
where:
bonds (distance) C4'-P energy: -65.376
bonds (distance) P-C4' energy: -50.952
flat angles C4'-P-C4' energy: -68.510
flat angles P-C4'-P energy: -38.912
tors. eta vs tors. theta energy: -84.451
Dist. restrs. and SS energy: 2.222 (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: 3
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -953.284589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.284589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.489702 (E_RNA)
where:
Base-Base interactions energy: -673.554
where: short stacking energy: -265.399
Base-Backbone interact. energy: 0.373
local terms energy: -281.308185
where:
bonds (distance) C4'-P energy: -54.997
bonds (distance) P-C4' energy: -65.690
flat angles C4'-P-C4' energy: -62.555
flat angles P-C4'-P energy: -36.988
tors. eta vs tors. theta energy: -61.078
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -938.448105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.448105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.714614 (E_RNA)
where:
Base-Base interactions energy: -673.397
where: short stacking energy: -274.016
Base-Backbone interact. energy: -2.468
local terms energy: -265.849524
where:
bonds (distance) C4'-P energy: -39.578
bonds (distance) P-C4' energy: -60.228
flat angles C4'-P-C4' energy: -66.747
flat angles P-C4'-P energy: -39.480
tors. eta vs tors. theta energy: -59.816
Dist. restrs. and SS energy: 3.267 (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: 85
Temperature: 1.350000
Total energy: -909.930145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.930145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.949473 (E_RNA)
where:
Base-Base interactions energy: -659.640
where: short stacking energy: -268.275
Base-Backbone interact. energy: -1.545
local terms energy: -250.764636
where:
bonds (distance) C4'-P energy: -53.159
bonds (distance) P-C4' energy: -32.813
flat angles C4'-P-C4' energy: -59.306
flat angles P-C4'-P energy: -37.483
tors. eta vs tors. theta energy: -68.003
Dist. restrs. and SS energy: 2.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1303.700632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.700632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.149285 (E_RNA)
where:
Base-Base interactions energy: -921.175
where: short stacking energy: -398.743
Base-Backbone interact. energy: -0.500
local terms energy: -382.475029
where:
bonds (distance) C4'-P energy: -56.123
bonds (distance) P-C4' energy: -74.095
flat angles C4'-P-C4' energy: -82.219
flat angles P-C4'-P energy: -51.308
tors. eta vs tors. theta energy: -118.729
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: 10
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -1272.010266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.010266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.139386 (E_RNA)
where:
Base-Base interactions energy: -917.848
where: short stacking energy: -382.184
Base-Backbone interact. energy: -0.641
local terms energy: -354.650183
where:
bonds (distance) C4'-P energy: -64.396
bonds (distance) P-C4' energy: -57.426
flat angles C4'-P-C4' energy: -74.774
flat angles P-C4'-P energy: -51.586
tors. eta vs tors. theta energy: -106.469
Dist. restrs. and SS energy: 1.129 (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: 5
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -1250.426304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.426304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.907297 (E_RNA)
where:
Base-Base interactions energy: -868.844
where: short stacking energy: -369.722
Base-Backbone interact. energy: -0.826
local terms energy: -381.237180
where:
bonds (distance) C4'-P energy: -61.259
bonds (distance) P-C4' energy: -78.246
flat angles C4'-P-C4' energy: -78.424
flat angles P-C4'-P energy: -51.006
tors. eta vs tors. theta energy: -112.301
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: 86
Temperature: 1.050000
Total energy: -1213.178832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.178832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.850015 (E_RNA)
where:
Base-Base interactions energy: -862.363
where: short stacking energy: -363.814
Base-Backbone interact. energy: -0.419
local terms energy: -351.068329
where:
bonds (distance) C4'-P energy: -57.752
bonds (distance) P-C4' energy: -56.923
flat angles C4'-P-C4' energy: -81.450
flat angles P-C4'-P energy: -56.843
tors. eta vs tors. theta energy: -98.100
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -1158.737611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.737611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.920350 (E_RNA)
where:
Base-Base interactions energy: -814.957
where: short stacking energy: -355.080
Base-Backbone interact. energy: -0.522
local terms energy: -344.440928
where:
bonds (distance) C4'-P energy: -69.635
bonds (distance) P-C4' energy: -59.187
flat angles C4'-P-C4' energy: -67.832
flat angles P-C4'-P energy: -48.702
tors. eta vs tors. theta energy: -99.085
Dist. restrs. and SS energy: 1.183 (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: 86
Temperature: 1.150000
Total energy: -1101.790775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.790775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.573629 (E_RNA)
where:
Base-Base interactions energy: -777.007
where: short stacking energy: -326.619
Base-Backbone interact. energy: -0.513
local terms energy: -325.053363
where:
bonds (distance) C4'-P energy: -59.511
bonds (distance) P-C4' energy: -50.444
flat angles C4'-P-C4' energy: -75.153
flat angles P-C4'-P energy: -46.298
tors. eta vs tors. theta energy: -93.647
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -1085.276473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.276473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.733827 (E_RNA)
where:
Base-Base interactions energy: -775.788
where: short stacking energy: -311.343
Base-Backbone interact. energy: -0.473
local terms energy: -310.473455
where:
bonds (distance) C4'-P energy: -61.068
bonds (distance) P-C4' energy: -50.863
flat angles C4'-P-C4' energy: -65.918
flat angles P-C4'-P energy: -47.308
tors. eta vs tors. theta energy: -85.317
Dist. restrs. and SS energy: 1.457 (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: 3
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -969.432263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.432263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.398726 (E_RNA)
where:
Base-Base interactions energy: -688.426
where: short stacking energy: -261.307
Base-Backbone interact. energy: 1.115
local terms energy: -288.088006
where:
bonds (distance) C4'-P energy: -59.378
bonds (distance) P-C4' energy: -64.200
flat angles C4'-P-C4' energy: -60.821
flat angles P-C4'-P energy: -39.406
tors. eta vs tors. theta energy: -64.284
Dist. restrs. and SS energy: 5.966 (S_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: 86
Temperature: 1.300000
Total energy: -953.895592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.895592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.700271 (E_RNA)
where:
Base-Base interactions energy: -676.396
where: short stacking energy: -270.233
Base-Backbone interact. energy: -0.141
local terms energy: -279.162875
where:
bonds (distance) C4'-P energy: -56.286
bonds (distance) P-C4' energy: -54.554
flat angles C4'-P-C4' energy: -59.041
flat angles P-C4'-P energy: -40.055
tors. eta vs tors. theta energy: -69.227
Dist. restrs. and SS energy: 1.805 (S_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: 86
Temperature: 1.350000
Total energy: -909.221873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.221873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.519063 (E_RNA)
where:
Base-Base interactions energy: -649.751
where: short stacking energy: -263.226
Base-Backbone interact. energy: 3.248
local terms energy: -265.016102
where:
bonds (distance) C4'-P energy: -54.901
bonds (distance) P-C4' energy: -58.586
flat angles C4'-P-C4' energy: -58.711
flat angles P-C4'-P energy: -42.336
tors. eta vs tors. theta energy: -50.482
Dist. restrs. and SS energy: 2.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1286.184275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.184275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.677062 (E_RNA)
where:
Base-Base interactions energy: -895.166
where: short stacking energy: -372.245
Base-Backbone interact. energy: -0.271
local terms energy: -391.239465
where:
bonds (distance) C4'-P energy: -68.516
bonds (distance) P-C4' energy: -71.783
flat angles C4'-P-C4' energy: -83.965
flat angles P-C4'-P energy: -56.533
tors. eta vs tors. theta energy: -110.444
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: 2, replica: 5
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -1272.602165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.602165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.313047 (E_RNA)
where:
Base-Base interactions energy: -883.122
where: short stacking energy: -391.283
Base-Backbone interact. energy: 1.134
local terms energy: -391.324387
where:
bonds (distance) C4'-P energy: -68.209
bonds (distance) P-C4' energy: -67.726
flat angles C4'-P-C4' energy: -75.770
flat angles P-C4'-P energy: -59.620
tors. eta vs tors. theta energy: -119.999
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: 10
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -1238.901436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.901436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.827134 (E_RNA)
where:
Base-Base interactions energy: -888.420
where: short stacking energy: -371.452
Base-Backbone interact. energy: -0.895
local terms energy: -350.512044
where:
bonds (distance) C4'-P energy: -65.562
bonds (distance) P-C4' energy: -62.326
flat angles C4'-P-C4' energy: -71.828
flat angles P-C4'-P energy: -45.105
tors. eta vs tors. theta energy: -105.692
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: 4, replica: 9
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -1194.378642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.378642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.063800 (E_RNA)
where:
Base-Base interactions energy: -849.024
where: short stacking energy: -352.435
Base-Backbone interact. energy: 0.034
local terms energy: -346.073936
where:
bonds (distance) C4'-P energy: -62.936
bonds (distance) P-C4' energy: -63.859
flat angles C4'-P-C4' energy: -73.503
flat angles P-C4'-P energy: -51.254
tors. eta vs tors. theta energy: -94.521
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: 5, replica: 8
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -1173.968196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.968196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.204811 (E_RNA)
where:
Base-Base interactions energy: -820.858
where: short stacking energy: -351.391
Base-Backbone interact. energy: -1.194
local terms energy: -353.152297
where:
bonds (distance) C4'-P energy: -57.258
bonds (distance) P-C4' energy: -68.800
flat angles C4'-P-C4' energy: -77.196
flat angles P-C4'-P energy: -50.076
tors. eta vs tors. theta energy: -99.823
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -1121.632325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.632325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.973770 (E_RNA)
where:
Base-Base interactions energy: -780.946
where: short stacking energy: -343.264
Base-Backbone interact. energy: -0.344
local terms energy: -341.684583
where:
bonds (distance) C4'-P energy: -58.440
bonds (distance) P-C4' energy: -54.596
flat angles C4'-P-C4' energy: -71.277
flat angles P-C4'-P energy: -55.428
tors. eta vs tors. theta energy: -101.944
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: 7, replica: 1
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -1101.665876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.665876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.433466 (E_RNA)
where:
Base-Base interactions energy: -796.171
where: short stacking energy: -309.142
Base-Backbone interact. energy: -1.088
local terms energy: -305.174621
where:
bonds (distance) C4'-P energy: -61.835
bonds (distance) P-C4' energy: -44.715
flat angles C4'-P-C4' energy: -67.579
flat angles P-C4'-P energy: -49.475
tors. eta vs tors. theta energy: -81.572
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: 8, replica: 4
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -991.736957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.736957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.900960 (E_RNA)
where:
Base-Base interactions energy: -689.987
where: short stacking energy: -292.306
Base-Backbone interact. energy: 2.343
local terms energy: -309.256689
where:
bonds (distance) C4'-P energy: -55.559
bonds (distance) P-C4' energy: -55.605
flat angles C4'-P-C4' energy: -65.331
flat angles P-C4'-P energy: -45.379
tors. eta vs tors. theta energy: -87.384
Dist. restrs. and SS energy: 5.164 (S_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: 87
Temperature: 1.300000
Total energy: -956.452383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.452383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.361832 (E_RNA)
where:
Base-Base interactions energy: -669.288
where: short stacking energy: -270.302
Base-Backbone interact. energy: 1.302
local terms energy: -290.375431
where:
bonds (distance) C4'-P energy: -53.676
bonds (distance) P-C4' energy: -63.169
flat angles C4'-P-C4' energy: -55.847
flat angles P-C4'-P energy: -39.495
tors. eta vs tors. theta energy: -78.188
Dist. restrs. and SS energy: 1.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -900.232164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.232164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.268693 (E_RNA)
where:
Base-Base interactions energy: -641.624
where: short stacking energy: -247.166
Base-Backbone interact. energy: -0.747
local terms energy: -262.897975
where:
bonds (distance) C4'-P energy: -51.661
bonds (distance) P-C4' energy: -64.357
flat angles C4'-P-C4' energy: -44.426
flat angles P-C4'-P energy: -43.985
tors. eta vs tors. theta energy: -58.468
Dist. restrs. and SS energy: 5.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1294.211659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.211659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.246547 (E_RNA)
where:
Base-Base interactions energy: -914.674
where: short stacking energy: -375.498
Base-Backbone interact. energy: -1.242
local terms energy: -379.330367
where:
bonds (distance) C4'-P energy: -58.308
bonds (distance) P-C4' energy: -69.497
flat angles C4'-P-C4' energy: -82.511
flat angles P-C4'-P energy: -53.145
tors. eta vs tors. theta energy: -115.869
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -1258.059775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.059775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.124802 (E_RNA)
where:
Base-Base interactions energy: -889.887
where: short stacking energy: -382.098
Base-Backbone interact. energy: -0.651
local terms energy: -368.586894
where:
bonds (distance) C4'-P energy: -57.530
bonds (distance) P-C4' energy: -67.829
flat angles C4'-P-C4' energy: -82.005
flat angles P-C4'-P energy: -52.483
tors. eta vs tors. theta energy: -108.740
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: 3, replica: 10
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -1275.822100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.822100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.352579 (E_RNA)
where:
Base-Base interactions energy: -905.315
where: short stacking energy: -377.914
Base-Backbone interact. energy: -2.257
local terms energy: -368.780660
where:
bonds (distance) C4'-P energy: -62.162
bonds (distance) P-C4' energy: -69.551
flat angles C4'-P-C4' energy: -71.760
flat angles P-C4'-P energy: -54.611
tors. eta vs tors. theta energy: -110.698
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: 4, replica: 9
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -1181.850030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.850030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.298961 (E_RNA)
where:
Base-Base interactions energy: -822.414
where: short stacking energy: -352.586
Base-Backbone interact. energy: -0.446
local terms energy: -359.439663
where:
bonds (distance) C4'-P energy: -74.286
bonds (distance) P-C4' energy: -58.055
flat angles C4'-P-C4' energy: -74.751
flat angles P-C4'-P energy: -52.573
tors. eta vs tors. theta energy: -99.775
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -1163.181222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.181222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.069731 (E_RNA)
where:
Base-Base interactions energy: -818.554
where: short stacking energy: -346.480
Base-Backbone interact. energy: 2.195
local terms energy: -347.711113
where:
bonds (distance) C4'-P energy: -60.738
bonds (distance) P-C4' energy: -64.530
flat angles C4'-P-C4' energy: -76.324
flat angles P-C4'-P energy: -50.555
tors. eta vs tors. theta energy: -95.564
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: 6, replica: 6
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -1084.052537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.052537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.284067 (E_RNA)
where:
Base-Base interactions energy: -748.465
where: short stacking energy: -311.700
Base-Backbone interact. energy: 0.903
local terms energy: -337.721742
where:
bonds (distance) C4'-P energy: -59.151
bonds (distance) P-C4' energy: -65.754
flat angles C4'-P-C4' energy: -69.299
flat angles P-C4'-P energy: -51.279
tors. eta vs tors. theta energy: -92.239
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -1100.153522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.153522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.750800 (E_RNA)
where:
Base-Base interactions energy: -785.327
where: short stacking energy: -311.621
Base-Backbone interact. energy: -1.479
local terms energy: -313.944974
where:
bonds (distance) C4'-P energy: -50.182
bonds (distance) P-C4' energy: -64.039
flat angles C4'-P-C4' energy: -71.371
flat angles P-C4'-P energy: -49.201
tors. eta vs tors. theta energy: -79.153
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: 4
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -986.427390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.427390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.622237 (E_RNA)
where:
Base-Base interactions energy: -688.885
where: short stacking energy: -286.520
Base-Backbone interact. energy: -2.152
local terms energy: -297.585177
where:
bonds (distance) C4'-P energy: -55.569
bonds (distance) P-C4' energy: -50.864
flat angles C4'-P-C4' energy: -63.830
flat angles P-C4'-P energy: -45.570
tors. eta vs tors. theta energy: -81.752
Dist. restrs. and SS energy: 2.195 (S_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: 88
Temperature: 1.300000
Total energy: -987.694241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.694241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.334102 (E_RNA)
where:
Base-Base interactions energy: -697.089
where: short stacking energy: -275.947
Base-Backbone interact. energy: 5.156
local terms energy: -297.400839
where:
bonds (distance) C4'-P energy: -60.427
bonds (distance) P-C4' energy: -52.601
flat angles C4'-P-C4' energy: -61.651
flat angles P-C4'-P energy: -45.950
tors. eta vs tors. theta energy: -76.772
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: 10, replica: 2
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -901.184302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.184302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.364821 (E_RNA)
where:
Base-Base interactions energy: -656.618
where: short stacking energy: -265.240
Base-Backbone interact. energy: -0.983
local terms energy: -247.763912
where:
bonds (distance) C4'-P energy: -53.897
bonds (distance) P-C4' energy: -52.698
flat angles C4'-P-C4' energy: -58.317
flat angles P-C4'-P energy: -29.251
tors. eta vs tors. theta energy: -53.601
Dist. restrs. and SS energy: 4.181 (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: 7
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -1315.631404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.631404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.980816 (E_RNA)
where:
Base-Base interactions energy: -917.923
where: short stacking energy: -390.790
Base-Backbone interact. energy: -2.928
local terms energy: -395.130030
where:
bonds (distance) C4'-P energy: -63.058
bonds (distance) P-C4' energy: -74.422
flat angles C4'-P-C4' energy: -83.041
flat angles P-C4'-P energy: -55.990
tors. eta vs tors. theta energy: -118.619
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: 10
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -1261.584255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.584255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.193550 (E_RNA)
where:
Base-Base interactions energy: -891.596
where: short stacking energy: -364.434
Base-Backbone interact. energy: 0.481
local terms energy: -371.078230
where:
bonds (distance) C4'-P energy: -63.767
bonds (distance) P-C4' energy: -73.798
flat angles C4'-P-C4' energy: -76.749
flat angles P-C4'-P energy: -50.123
tors. eta vs tors. theta energy: -106.641
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -1254.170755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.170755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.612802 (E_RNA)
where:
Base-Base interactions energy: -891.169
where: short stacking energy: -383.760
Base-Backbone interact. energy: 0.615
local terms energy: -365.058952
where:
bonds (distance) C4'-P energy: -56.458
bonds (distance) P-C4' energy: -63.639
flat angles C4'-P-C4' energy: -78.986
flat angles P-C4'-P energy: -55.423
tors. eta vs tors. theta energy: -110.554
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: 4, replica: 8
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -1152.817554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.817554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.363911 (E_RNA)
where:
Base-Base interactions energy: -806.643
where: short stacking energy: -336.575
Base-Backbone interact. energy: -0.175
local terms energy: -346.545999
where:
bonds (distance) C4'-P energy: -66.534
bonds (distance) P-C4' energy: -61.744
flat angles C4'-P-C4' energy: -68.367
flat angles P-C4'-P energy: -51.392
tors. eta vs tors. theta energy: -98.509
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: 5, replica: 9
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -1170.779370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.779370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.100715 (E_RNA)
where:
Base-Base interactions energy: -813.823
where: short stacking energy: -343.172
Base-Backbone interact. energy: 0.469
local terms energy: -358.746647
where:
bonds (distance) C4'-P energy: -66.301
bonds (distance) P-C4' energy: -73.049
flat angles C4'-P-C4' energy: -69.732
flat angles P-C4'-P energy: -47.454
tors. eta vs tors. theta energy: -102.210
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -1133.242038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.242038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.226433 (E_RNA)
where:
Base-Base interactions energy: -796.101
where: short stacking energy: -328.861
Base-Backbone interact. energy: -0.985
local terms energy: -338.141037
where:
bonds (distance) C4'-P energy: -52.408
bonds (distance) P-C4' energy: -70.992
flat angles C4'-P-C4' energy: -76.952
flat angles P-C4'-P energy: -48.338
tors. eta vs tors. theta energy: -89.452
Dist. restrs. and SS energy: 1.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -1090.462042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.462042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.496380 (E_RNA)
where:
Base-Base interactions energy: -782.512
where: short stacking energy: -336.372
Base-Backbone interact. energy: -0.580
local terms energy: -308.404291
where:
bonds (distance) C4'-P energy: -56.221
bonds (distance) P-C4' energy: -44.749
flat angles C4'-P-C4' energy: -70.957
flat angles P-C4'-P energy: -42.397
tors. eta vs tors. theta energy: -94.082
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: 8, replica: 3
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -1000.933995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.933995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.334980 (E_RNA)
where:
Base-Base interactions energy: -727.850
where: short stacking energy: -295.230
Base-Backbone interact. energy: 1.100
local terms energy: -275.584857
where:
bonds (distance) C4'-P energy: -54.913
bonds (distance) P-C4' energy: -58.249
flat angles C4'-P-C4' energy: -61.556
flat angles P-C4'-P energy: -35.768
tors. eta vs tors. theta energy: -65.099
Dist. restrs. and SS energy: 1.401 (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: 4
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -978.273698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.273698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.323683 (E_RNA)
where:
Base-Base interactions energy: -697.103
where: short stacking energy: -273.912
Base-Backbone interact. energy: 1.402
local terms energy: -283.623168
where:
bonds (distance) C4'-P energy: -51.968
bonds (distance) P-C4' energy: -59.347
flat angles C4'-P-C4' energy: -57.497
flat angles P-C4'-P energy: -40.728
tors. eta vs tors. theta energy: -74.083
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: 10, replica: 2
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -929.144708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.144708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.194009 (E_RNA)
where:
Base-Base interactions energy: -675.698
where: short stacking energy: -262.192
Base-Backbone interact. energy: 2.220
local terms energy: -257.715692
where:
bonds (distance) C4'-P energy: -49.969
bonds (distance) P-C4' energy: -44.880
flat angles C4'-P-C4' energy: -61.232
flat angles P-C4'-P energy: -34.772
tors. eta vs tors. theta energy: -66.863
Dist. restrs. and SS energy: 2.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -1319.436799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.436799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.848473 (E_RNA)
where:
Base-Base interactions energy: -925.838
where: short stacking energy: -401.566
Base-Backbone interact. energy: -0.678
local terms energy: -393.331969
where:
bonds (distance) C4'-P energy: -67.413
bonds (distance) P-C4' energy: -73.247
flat angles C4'-P-C4' energy: -80.482
flat angles P-C4'-P energy: -55.547
tors. eta vs tors. theta energy: -116.643
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: 10
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -1263.187043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.187043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.402849 (E_RNA)
where:
Base-Base interactions energy: -908.752
where: short stacking energy: -373.462
Base-Backbone interact. energy: -0.890
local terms energy: -353.760982
where:
bonds (distance) C4'-P energy: -71.888
bonds (distance) P-C4' energy: -65.161
flat angles C4'-P-C4' energy: -67.965
flat angles P-C4'-P energy: -45.419
tors. eta vs tors. theta energy: -103.328
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: 5
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -1271.955050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.955050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.278770 (E_RNA)
where:
Base-Base interactions energy: -900.800
where: short stacking energy: -382.994
Base-Backbone interact. energy: 0.408
local terms energy: -371.887184
where:
bonds (distance) C4'-P energy: -61.910
bonds (distance) P-C4' energy: -64.719
flat angles C4'-P-C4' energy: -79.073
flat angles P-C4'-P energy: -53.465
tors. eta vs tors. theta energy: -112.719
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: 90
Temperature: 1.050000
Total energy: -1159.065761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.065761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.810029 (E_RNA)
where:
Base-Base interactions energy: -814.520
where: short stacking energy: -341.332
Base-Backbone interact. energy: -0.814
local terms energy: -344.476438
where:
bonds (distance) C4'-P energy: -59.600
bonds (distance) P-C4' energy: -59.947
flat angles C4'-P-C4' energy: -72.943
flat angles P-C4'-P energy: -51.110
tors. eta vs tors. theta energy: -100.876
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: 9
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -1195.729054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.729054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.381125 (E_RNA)
where:
Base-Base interactions energy: -849.023
where: short stacking energy: -348.232
Base-Backbone interact. energy: -0.447
local terms energy: -347.910903
where:
bonds (distance) C4'-P energy: -64.377
bonds (distance) P-C4' energy: -60.875
flat angles C4'-P-C4' energy: -78.648
flat angles P-C4'-P energy: -42.745
tors. eta vs tors. theta energy: -101.266
Dist. restrs. and SS energy: 1.652 (S_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: 90
Temperature: 1.150000
Total energy: -1129.931293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.931293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.420127 (E_RNA)
where:
Base-Base interactions energy: -814.744
where: short stacking energy: -324.887
Base-Backbone interact. energy: -1.814
local terms energy: -313.862523
where:
bonds (distance) C4'-P energy: -65.087
bonds (distance) P-C4' energy: -46.980
flat angles C4'-P-C4' energy: -60.809
flat angles P-C4'-P energy: -45.656
tors. eta vs tors. theta energy: -95.331
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -1085.574665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.574665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.160301 (E_RNA)
where:
Base-Base interactions energy: -742.449
where: short stacking energy: -303.408
Base-Backbone interact. energy: -0.500
local terms energy: -343.211060
where:
bonds (distance) C4'-P energy: -60.735
bonds (distance) P-C4' energy: -70.338
flat angles C4'-P-C4' energy: -68.187
flat angles P-C4'-P energy: -45.296
tors. eta vs tors. theta energy: -98.656
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -1042.035680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.035680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.308178 (E_RNA)
where:
Base-Base interactions energy: -740.458
where: short stacking energy: -292.570
Base-Backbone interact. energy: -1.054
local terms energy: -302.796154
where:
bonds (distance) C4'-P energy: -52.562
bonds (distance) P-C4' energy: -59.101
flat angles C4'-P-C4' energy: -63.431
flat angles P-C4'-P energy: -43.199
tors. eta vs tors. theta energy: -84.503
Dist. restrs. and SS energy: 2.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -937.870744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.870744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.109394 (E_RNA)
where:
Base-Base interactions energy: -655.018
where: short stacking energy: -267.993
Base-Backbone interact. energy: 3.923
local terms energy: -289.013940
where:
bonds (distance) C4'-P energy: -49.433
bonds (distance) P-C4' energy: -64.412
flat angles C4'-P-C4' energy: -70.159
flat angles P-C4'-P energy: -41.813
tors. eta vs tors. theta energy: -63.197
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -928.206085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.206085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.419244 (E_RNA)
where:
Base-Base interactions energy: -670.287
where: short stacking energy: -264.912
Base-Backbone interact. energy: -2.369
local terms energy: -257.763029
where:
bonds (distance) C4'-P energy: -43.375
bonds (distance) P-C4' energy: -43.592
flat angles C4'-P-C4' energy: -61.042
flat angles P-C4'-P energy: -39.368
tors. eta vs tors. theta energy: -70.387
Dist. restrs. and SS energy: 2.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -1313.512127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.512127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.913338 (E_RNA)
where:
Base-Base interactions energy: -923.627
where: short stacking energy: -387.590
Base-Backbone interact. energy: -0.692
local terms energy: -389.594026
where:
bonds (distance) C4'-P energy: -72.266
bonds (distance) P-C4' energy: -66.247
flat angles C4'-P-C4' energy: -83.065
flat angles P-C4'-P energy: -55.925
tors. eta vs tors. theta energy: -112.092
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -1291.819315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.819315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.721991 (E_RNA)
where:
Base-Base interactions energy: -915.711
where: short stacking energy: -387.068
Base-Backbone interact. energy: -0.146
local terms energy: -376.865168
where:
bonds (distance) C4'-P energy: -62.317
bonds (distance) P-C4' energy: -69.924
flat angles C4'-P-C4' energy: -74.953
flat angles P-C4'-P energy: -54.114
tors. eta vs tors. theta energy: -115.557
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: 3, replica: 10
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -1250.385245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.385245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.112763 (E_RNA)
where:
Base-Base interactions energy: -887.737
where: short stacking energy: -364.853
Base-Backbone interact. energy: -0.744
local terms energy: -362.631639
where:
bonds (distance) C4'-P energy: -58.713
bonds (distance) P-C4' energy: -74.658
flat angles C4'-P-C4' energy: -74.999
flat angles P-C4'-P energy: -57.164
tors. eta vs tors. theta energy: -97.097
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: 4, replica: 9
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -1231.505805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.505805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.603987 (E_RNA)
where:
Base-Base interactions energy: -891.229
where: short stacking energy: -380.466
Base-Backbone interact. energy: -0.854
local terms energy: -340.520995
where:
bonds (distance) C4'-P energy: -55.901
bonds (distance) P-C4' energy: -54.928
flat angles C4'-P-C4' energy: -73.549
flat angles P-C4'-P energy: -50.663
tors. eta vs tors. theta energy: -105.479
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: 5, replica: 8
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -1165.366400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.366400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.916012 (E_RNA)
where:
Base-Base interactions energy: -806.468
where: short stacking energy: -340.679
Base-Backbone interact. energy: 0.267
local terms energy: -359.715498
where:
bonds (distance) C4'-P energy: -59.520
bonds (distance) P-C4' energy: -73.819
flat angles C4'-P-C4' energy: -73.865
flat angles P-C4'-P energy: -49.985
tors. eta vs tors. theta energy: -102.526
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -1156.474790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.474790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.451018 (E_RNA)
where:
Base-Base interactions energy: -829.692
where: short stacking energy: -344.913
Base-Backbone interact. energy: -1.009
local terms energy: -326.750330
where:
bonds (distance) C4'-P energy: -60.690
bonds (distance) P-C4' energy: -51.487
flat angles C4'-P-C4' energy: -73.366
flat angles P-C4'-P energy: -47.380
tors. eta vs tors. theta energy: -93.828
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: 7, replica: 6
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -1092.287821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.287821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.604350 (E_RNA)
where:
Base-Base interactions energy: -770.121
where: short stacking energy: -331.457
Base-Backbone interact. energy: -0.466
local terms energy: -323.017692
where:
bonds (distance) C4'-P energy: -54.331
bonds (distance) P-C4' energy: -60.062
flat angles C4'-P-C4' energy: -69.762
flat angles P-C4'-P energy: -44.317
tors. eta vs tors. theta energy: -94.546
Dist. restrs. and SS energy: 1.317 (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: 3
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -1005.499163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.499163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.774704 (E_RNA)
where:
Base-Base interactions energy: -723.953
where: short stacking energy: -285.060
Base-Backbone interact. energy: -1.009
local terms energy: -281.813013
where:
bonds (distance) C4'-P energy: -50.165
bonds (distance) P-C4' energy: -58.010
flat angles C4'-P-C4' energy: -63.087
flat angles P-C4'-P energy: -36.969
tors. eta vs tors. theta energy: -73.583
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: 9, replica: 2
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -945.890836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.890836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.806988 (E_RNA)
where:
Base-Base interactions energy: -699.898
where: short stacking energy: -279.934
Base-Backbone interact. energy: 2.513
local terms energy: -254.421282
where:
bonds (distance) C4'-P energy: -49.631
bonds (distance) P-C4' energy: -57.507
flat angles C4'-P-C4' energy: -61.273
flat angles P-C4'-P energy: -17.241
tors. eta vs tors. theta energy: -68.769
Dist. restrs. and SS energy: 5.916 (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: 4
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -962.255525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.255525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.827974 (E_RNA)
where:
Base-Base interactions energy: -688.792
where: short stacking energy: -277.644
Base-Backbone interact. energy: 4.106
local terms energy: -279.141186
where:
bonds (distance) C4'-P energy: -56.063
bonds (distance) P-C4' energy: -47.719
flat angles C4'-P-C4' energy: -60.583
flat angles P-C4'-P energy: -42.486
tors. eta vs tors. theta energy: -72.291
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: 92
Temperature: 0.900000
Total energy: -1315.019054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.019054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.954177 (E_RNA)
where:
Base-Base interactions energy: -926.160
where: short stacking energy: -394.204
Base-Backbone interact. energy: -0.318
local terms energy: -389.477148
where:
bonds (distance) C4'-P energy: -68.767
bonds (distance) P-C4' energy: -70.449
flat angles C4'-P-C4' energy: -86.916
flat angles P-C4'-P energy: -51.909
tors. eta vs tors. theta energy: -111.436
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: 2, replica: 5
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -1271.855209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.855209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.519296 (E_RNA)
where:
Base-Base interactions energy: -887.821
where: short stacking energy: -361.862
Base-Backbone interact. energy: -0.353
local terms energy: -384.344787
where:
bonds (distance) C4'-P energy: -65.504
bonds (distance) P-C4' energy: -73.694
flat angles C4'-P-C4' energy: -78.878
flat angles P-C4'-P energy: -58.284
tors. eta vs tors. theta energy: -107.985
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: 10
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -1264.182191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.182191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.925130 (E_RNA)
where:
Base-Base interactions energy: -884.648
where: short stacking energy: -374.277
Base-Backbone interact. energy: -0.366
local terms energy: -380.912075
where:
bonds (distance) C4'-P energy: -69.045
bonds (distance) P-C4' energy: -68.009
flat angles C4'-P-C4' energy: -86.339
flat angles P-C4'-P energy: -54.831
tors. eta vs tors. theta energy: -102.687
Dist. restrs. and SS energy: 1.743 (S_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: 92
Temperature: 1.050000
Total energy: -1256.811333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.811333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.341672 (E_RNA)
where:
Base-Base interactions energy: -893.557
where: short stacking energy: -358.226
Base-Backbone interact. energy: 0.014
local terms energy: -364.799131
where:
bonds (distance) C4'-P energy: -61.498
bonds (distance) P-C4' energy: -73.704
flat angles C4'-P-C4' energy: -76.589
flat angles P-C4'-P energy: -51.149
tors. eta vs tors. theta energy: -101.859
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: 5, replica: 1
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -1173.476090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.476090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.343893 (E_RNA)
where:
Base-Base interactions energy: -842.932
where: short stacking energy: -365.767
Base-Backbone interact. energy: -0.478
local terms energy: -330.933997
where:
bonds (distance) C4'-P energy: -51.346
bonds (distance) P-C4' energy: -58.040
flat angles C4'-P-C4' energy: -70.213
flat angles P-C4'-P energy: -47.640
tors. eta vs tors. theta energy: -103.695
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: 6, replica: 8
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -1127.186202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.186202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.335226 (E_RNA)
where:
Base-Base interactions energy: -794.153
where: short stacking energy: -356.455
Base-Backbone interact. energy: 4.369
local terms energy: -338.551816
where:
bonds (distance) C4'-P energy: -63.487
bonds (distance) P-C4' energy: -61.808
flat angles C4'-P-C4' energy: -70.457
flat angles P-C4'-P energy: -43.018
tors. eta vs tors. theta energy: -99.781
Dist. restrs. and SS energy: 1.149 (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: 6
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -1084.549278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.549278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.392721 (E_RNA)
where:
Base-Base interactions energy: -774.309
where: short stacking energy: -313.437
Base-Backbone interact. energy: -0.266
local terms energy: -310.817015
where:
bonds (distance) C4'-P energy: -54.558
bonds (distance) P-C4' energy: -52.803
flat angles C4'-P-C4' energy: -65.109
flat angles P-C4'-P energy: -46.970
tors. eta vs tors. theta energy: -91.377
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: 3
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -997.026811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.026811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.533245 (E_RNA)
where:
Base-Base interactions energy: -726.242
where: short stacking energy: -297.312
Base-Backbone interact. energy: 3.864
local terms energy: -276.155037
where:
bonds (distance) C4'-P energy: -52.759
bonds (distance) P-C4' energy: -49.908
flat angles C4'-P-C4' energy: -66.022
flat angles P-C4'-P energy: -39.142
tors. eta vs tors. theta energy: -68.324
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -963.819739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.819739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.010905 (E_RNA)
where:
Base-Base interactions energy: -690.416
where: short stacking energy: -283.500
Base-Backbone interact. energy: -2.079
local terms energy: -275.515497
where:
bonds (distance) C4'-P energy: -60.810
bonds (distance) P-C4' energy: -44.553
flat angles C4'-P-C4' energy: -63.126
flat angles P-C4'-P energy: -40.230
tors. eta vs tors. theta energy: -66.797
Dist. restrs. and SS energy: 4.191 (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: 2
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -940.503815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.503815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.887451 (E_RNA)
where:
Base-Base interactions energy: -669.198
where: short stacking energy: -274.905
Base-Backbone interact. energy: 4.039
local terms energy: -280.727997
where:
bonds (distance) C4'-P energy: -56.146
bonds (distance) P-C4' energy: -56.284
flat angles C4'-P-C4' energy: -59.228
flat angles P-C4'-P energy: -43.386
tors. eta vs tors. theta energy: -65.684
Dist. restrs. and SS energy: 5.384 (S_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: 93
Temperature: 0.900000
Total energy: -1294.972546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.972546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.162339 (E_RNA)
where:
Base-Base interactions energy: -911.120
where: short stacking energy: -390.688
Base-Backbone interact. energy: -0.486
local terms energy: -384.556468
where:
bonds (distance) C4'-P energy: -64.578
bonds (distance) P-C4' energy: -75.402
flat angles C4'-P-C4' energy: -79.936
flat angles P-C4'-P energy: -50.953
tors. eta vs tors. theta energy: -113.688
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -1286.231300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.231300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.549764 (E_RNA)
where:
Base-Base interactions energy: -903.892
where: short stacking energy: -374.166
Base-Backbone interact. energy: -0.415
local terms energy: -383.242658
where:
bonds (distance) C4'-P energy: -66.304
bonds (distance) P-C4' energy: -79.504
flat angles C4'-P-C4' energy: -79.963
flat angles P-C4'-P energy: -51.421
tors. eta vs tors. theta energy: -106.051
Dist. restrs. and SS energy: 1.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -1251.001326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.001326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.518695 (E_RNA)
where:
Base-Base interactions energy: -889.300
where: short stacking energy: -370.342
Base-Backbone interact. energy: 0.264
local terms energy: -363.483293
where:
bonds (distance) C4'-P energy: -63.302
bonds (distance) P-C4' energy: -52.890
flat angles C4'-P-C4' energy: -73.779
flat angles P-C4'-P energy: -58.812
tors. eta vs tors. theta energy: -114.701
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: 4, replica: 9
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -1230.718062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.718062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.870616 (E_RNA)
where:
Base-Base interactions energy: -854.034
where: short stacking energy: -357.701
Base-Backbone interact. energy: -0.477
local terms energy: -377.359805
where:
bonds (distance) C4'-P energy: -58.858
bonds (distance) P-C4' energy: -76.194
flat angles C4'-P-C4' energy: -76.983
flat angles P-C4'-P energy: -54.040
tors. eta vs tors. theta energy: -111.285
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -1165.415993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.415993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.473460 (E_RNA)
where:
Base-Base interactions energy: -813.254
where: short stacking energy: -336.925
Base-Backbone interact. energy: -0.525
local terms energy: -353.694247
where:
bonds (distance) C4'-P energy: -63.308
bonds (distance) P-C4' energy: -67.669
flat angles C4'-P-C4' energy: -75.410
flat angles P-C4'-P energy: -53.400
tors. eta vs tors. theta energy: -93.907
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: 6, replica: 6
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -1103.566368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.566368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.279856 (E_RNA)
where:
Base-Base interactions energy: -782.198
where: short stacking energy: -327.056
Base-Backbone interact. energy: 0.918
local terms energy: -322.999782
where:
bonds (distance) C4'-P energy: -60.042
bonds (distance) P-C4' energy: -58.530
flat angles C4'-P-C4' energy: -72.088
flat angles P-C4'-P energy: -42.079
tors. eta vs tors. theta energy: -90.261
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: 8
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -1104.522397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.522397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.402935 (E_RNA)
where:
Base-Base interactions energy: -790.226
where: short stacking energy: -328.176
Base-Backbone interact. energy: -1.693
local terms energy: -313.483936
where:
bonds (distance) C4'-P energy: -58.136
bonds (distance) P-C4' energy: -48.594
flat angles C4'-P-C4' energy: -73.299
flat angles P-C4'-P energy: -37.664
tors. eta vs tors. theta energy: -95.790
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: 8, replica: 3
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -1011.413180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.413180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.510453 (E_RNA)
where:
Base-Base interactions energy: -721.723
where: short stacking energy: -297.061
Base-Backbone interact. energy: -3.109
local terms energy: -288.227186
where:
bonds (distance) C4'-P energy: -44.802
bonds (distance) P-C4' energy: -49.767
flat angles C4'-P-C4' energy: -65.715
flat angles P-C4'-P energy: -50.071
tors. eta vs tors. theta energy: -77.872
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -937.112094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.112094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.102692 (E_RNA)
where:
Base-Base interactions energy: -676.494
where: short stacking energy: -261.132
Base-Backbone interact. energy: -0.787
local terms energy: -264.821889
where:
bonds (distance) C4'-P energy: -50.357
bonds (distance) P-C4' energy: -51.196
flat angles C4'-P-C4' energy: -61.608
flat angles P-C4'-P energy: -32.655
tors. eta vs tors. theta energy: -69.006
Dist. restrs. and SS energy: 4.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -936.699134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.699134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.624350 (E_RNA)
where:
Base-Base interactions energy: -671.817
where: short stacking energy: -265.705
Base-Backbone interact. energy: 0.146
local terms energy: -265.953693
where:
bonds (distance) C4'-P energy: -60.389
bonds (distance) P-C4' energy: -44.455
flat angles C4'-P-C4' energy: -56.915
flat angles P-C4'-P energy: -33.375
tors. eta vs tors. theta energy: -70.820
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1293.635771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.635771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.694028 (E_RNA)
where:
Base-Base interactions energy: -920.163
where: short stacking energy: -382.133
Base-Backbone interact. energy: -1.248
local terms energy: -373.282696
where:
bonds (distance) C4'-P energy: -55.503
bonds (distance) P-C4' energy: -69.887
flat angles C4'-P-C4' energy: -84.940
flat angles P-C4'-P energy: -55.188
tors. eta vs tors. theta energy: -107.765
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: 2, replica: 7
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -1267.268714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.268714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.376121 (E_RNA)
where:
Base-Base interactions energy: -887.281
where: short stacking energy: -375.564
Base-Backbone interact. energy: -0.561
local terms energy: -380.534084
where:
bonds (distance) C4'-P energy: -63.294
bonds (distance) P-C4' energy: -67.301
flat angles C4'-P-C4' energy: -83.955
flat angles P-C4'-P energy: -54.579
tors. eta vs tors. theta energy: -111.405
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: 3, replica: 5
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -1239.707283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.707283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.317937 (E_RNA)
where:
Base-Base interactions energy: -874.233
where: short stacking energy: -357.174
Base-Backbone interact. energy: -0.369
local terms energy: -365.715407
where:
bonds (distance) C4'-P energy: -64.315
bonds (distance) P-C4' energy: -66.057
flat angles C4'-P-C4' energy: -74.358
flat angles P-C4'-P energy: -52.810
tors. eta vs tors. theta energy: -108.176
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: 4, replica: 9
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -1244.511218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.511218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.196346 (E_RNA)
where:
Base-Base interactions energy: -879.532
where: short stacking energy: -370.366
Base-Backbone interact. energy: 1.188
local terms energy: -366.852331
where:
bonds (distance) C4'-P energy: -58.051
bonds (distance) P-C4' energy: -66.512
flat angles C4'-P-C4' energy: -80.743
flat angles P-C4'-P energy: -48.378
tors. eta vs tors. theta energy: -113.168
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: 5, replica: 6
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -1134.047478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.047478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.752596 (E_RNA)
where:
Base-Base interactions energy: -779.461
where: short stacking energy: -318.205
Base-Backbone interact. energy: -0.409
local terms energy: -354.882522
where:
bonds (distance) C4'-P energy: -67.292
bonds (distance) P-C4' energy: -66.441
flat angles C4'-P-C4' energy: -72.121
flat angles P-C4'-P energy: -56.044
tors. eta vs tors. theta energy: -92.984
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: 6, replica: 1
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -1151.159545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.159545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.157388 (E_RNA)
where:
Base-Base interactions energy: -829.665
where: short stacking energy: -336.453
Base-Backbone interact. energy: -0.956
local terms energy: -322.536420
where:
bonds (distance) C4'-P energy: -55.303
bonds (distance) P-C4' energy: -56.862
flat angles C4'-P-C4' energy: -69.988
flat angles P-C4'-P energy: -42.590
tors. eta vs tors. theta energy: -97.794
Dist. restrs. and SS energy: 1.998 (S_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: 94
Temperature: 1.200000
Total energy: -1092.355237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.355237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.061848 (E_RNA)
where:
Base-Base interactions energy: -775.874
where: short stacking energy: -319.412
Base-Backbone interact. energy: 0.593
local terms energy: -318.781469
where:
bonds (distance) C4'-P energy: -56.027
bonds (distance) P-C4' energy: -58.274
flat angles C4'-P-C4' energy: -66.545
flat angles P-C4'-P energy: -47.435
tors. eta vs tors. theta energy: -90.502
Dist. restrs. and SS energy: 1.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -983.337007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.337007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.242704 (E_RNA)
where:
Base-Base interactions energy: -712.393
where: short stacking energy: -291.565
Base-Backbone interact. energy: -0.309
local terms energy: -271.662958
where:
bonds (distance) C4'-P energy: -46.926
bonds (distance) P-C4' energy: -54.812
flat angles C4'-P-C4' energy: -64.067
flat angles P-C4'-P energy: -35.803
tors. eta vs tors. theta energy: -70.055
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -981.487605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.487605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.571422 (E_RNA)
where:
Base-Base interactions energy: -702.747
where: short stacking energy: -299.139
Base-Backbone interact. energy: -0.223
local terms energy: -280.601476
where:
bonds (distance) C4'-P energy: -45.253
bonds (distance) P-C4' energy: -49.680
flat angles C4'-P-C4' energy: -71.208
flat angles P-C4'-P energy: -37.984
tors. eta vs tors. theta energy: -76.477
Dist. restrs. and SS energy: 2.084 (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: 4
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -918.049255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.049255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.469380 (E_RNA)
where:
Base-Base interactions energy: -653.540
where: short stacking energy: -253.852
Base-Backbone interact. energy: 0.288
local terms energy: -269.217317
where:
bonds (distance) C4'-P energy: -38.883
bonds (distance) P-C4' energy: -56.245
flat angles C4'-P-C4' energy: -70.899
flat angles P-C4'-P energy: -36.255
tors. eta vs tors. theta energy: -66.935
Dist. restrs. and SS energy: 4.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -1302.225411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.225411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.948532 (E_RNA)
where:
Base-Base interactions energy: -923.664
where: short stacking energy: -382.472
Base-Backbone interact. energy: -0.706
local terms energy: -378.578129
where:
bonds (distance) C4'-P energy: -65.259
bonds (distance) P-C4' energy: -60.751
flat angles C4'-P-C4' energy: -84.843
flat angles P-C4'-P energy: -55.422
tors. eta vs tors. theta energy: -112.302
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: 7
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -1286.498571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.498571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.766489 (E_RNA)
where:
Base-Base interactions energy: -923.599
where: short stacking energy: -382.125
Base-Backbone interact. energy: -0.565
local terms energy: -363.601557
where:
bonds (distance) C4'-P energy: -54.388
bonds (distance) P-C4' energy: -63.684
flat angles C4'-P-C4' energy: -77.837
flat angles P-C4'-P energy: -51.077
tors. eta vs tors. theta energy: -116.615
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: 3, replica: 5
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -1231.395777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.395777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.370335 (E_RNA)
where:
Base-Base interactions energy: -880.281
where: short stacking energy: -366.562
Base-Backbone interact. energy: -0.185
local terms energy: -351.904271
where:
bonds (distance) C4'-P energy: -64.116
bonds (distance) P-C4' energy: -61.816
flat angles C4'-P-C4' energy: -76.341
flat angles P-C4'-P energy: -42.602
tors. eta vs tors. theta energy: -107.029
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: 4, replica: 9
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -1229.286946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.286946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.937233 (E_RNA)
where:
Base-Base interactions energy: -868.378
where: short stacking energy: -358.708
Base-Backbone interact. energy: -1.031
local terms energy: -360.528613
where:
bonds (distance) C4'-P energy: -63.270
bonds (distance) P-C4' energy: -66.480
flat angles C4'-P-C4' energy: -74.666
flat angles P-C4'-P energy: -51.510
tors. eta vs tors. theta energy: -104.602
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: 5, replica: 6
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -1145.729656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.729656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.178542 (E_RNA)
where:
Base-Base interactions energy: -804.070
where: short stacking energy: -346.427
Base-Backbone interact. energy: 0.044
local terms energy: -342.152547
where:
bonds (distance) C4'-P energy: -59.705
bonds (distance) P-C4' energy: -64.898
flat angles C4'-P-C4' energy: -69.090
flat angles P-C4'-P energy: -53.044
tors. eta vs tors. theta energy: -95.415
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: 6, replica: 1
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -1156.881366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.881366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.830444 (E_RNA)
where:
Base-Base interactions energy: -826.383
where: short stacking energy: -336.771
Base-Backbone interact. energy: -0.017
local terms energy: -331.430367
where:
bonds (distance) C4'-P energy: -58.734
bonds (distance) P-C4' energy: -57.163
flat angles C4'-P-C4' energy: -72.915
flat angles P-C4'-P energy: -44.667
tors. eta vs tors. theta energy: -97.951
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: 7, replica: 8
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -1057.058532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.058532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.075465 (E_RNA)
where:
Base-Base interactions energy: -725.406
where: short stacking energy: -295.070
Base-Backbone interact. energy: -0.203
local terms energy: -332.466513
where:
bonds (distance) C4'-P energy: -63.711
bonds (distance) P-C4' energy: -66.663
flat angles C4'-P-C4' energy: -67.179
flat angles P-C4'-P energy: -45.320
tors. eta vs tors. theta energy: -89.594
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: 2
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -984.254249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.254249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.284162 (E_RNA)
where:
Base-Base interactions energy: -702.107
where: short stacking energy: -295.329
Base-Backbone interact. energy: 1.038
local terms energy: -286.215088
where:
bonds (distance) C4'-P energy: -51.115
bonds (distance) P-C4' energy: -50.005
flat angles C4'-P-C4' energy: -64.081
flat angles P-C4'-P energy: -48.235
tors. eta vs tors. theta energy: -72.779
Dist. restrs. and SS energy: 3.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -964.360725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.360725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.131887 (E_RNA)
where:
Base-Base interactions energy: -690.866
where: short stacking energy: -279.950
Base-Backbone interact. energy: 1.172
local terms energy: -276.437719
where:
bonds (distance) C4'-P energy: -57.443
bonds (distance) P-C4' energy: -46.762
flat angles C4'-P-C4' energy: -62.356
flat angles P-C4'-P energy: -43.792
tors. eta vs tors. theta energy: -66.085
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: 10, replica: 4
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -889.561433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.561433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.050492 (E_RNA)
where:
Base-Base interactions energy: -617.106
where: short stacking energy: -237.225
Base-Backbone interact. energy: -0.392
local terms energy: -275.552978
where:
bonds (distance) C4'-P energy: -61.301
bonds (distance) P-C4' energy: -59.901
flat angles C4'-P-C4' energy: -57.577
flat angles P-C4'-P energy: -36.864
tors. eta vs tors. theta energy: -59.909
Dist. restrs. and SS energy: 3.489 (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: 96
Temperature: 0.900000
Total energy: -1308.547074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.547074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.194684 (E_RNA)
where:
Base-Base interactions energy: -924.886
where: short stacking energy: -386.868
Base-Backbone interact. energy: -1.184
local terms energy: -383.124260
where:
bonds (distance) C4'-P energy: -65.922
bonds (distance) P-C4' energy: -79.736
flat angles C4'-P-C4' energy: -72.212
flat angles P-C4'-P energy: -55.477
tors. eta vs tors. theta energy: -109.777
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: 10
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -1274.951224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.951224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.253888 (E_RNA)
where:
Base-Base interactions energy: -910.243
where: short stacking energy: -378.379
Base-Backbone interact. energy: -1.479
local terms energy: -363.532011
where:
bonds (distance) C4'-P energy: -62.609
bonds (distance) P-C4' energy: -67.218
flat angles C4'-P-C4' energy: -78.994
flat angles P-C4'-P energy: -52.849
tors. eta vs tors. theta energy: -101.862
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: 3, replica: 5
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -1247.961428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.961428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.012652 (E_RNA)
where:
Base-Base interactions energy: -881.808
where: short stacking energy: -354.401
Base-Backbone interact. energy: -0.267
local terms energy: -366.937564
where:
bonds (distance) C4'-P energy: -70.038
bonds (distance) P-C4' energy: -65.148
flat angles C4'-P-C4' energy: -75.547
flat angles P-C4'-P energy: -52.536
tors. eta vs tors. theta energy: -103.669
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: 4, replica: 9
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -1220.308063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.308063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.184530 (E_RNA)
where:
Base-Base interactions energy: -878.232
where: short stacking energy: -361.082
Base-Backbone interact. energy: 0.149
local terms energy: -343.102120
where:
bonds (distance) C4'-P energy: -67.143
bonds (distance) P-C4' energy: -55.653
flat angles C4'-P-C4' energy: -67.664
flat angles P-C4'-P energy: -47.357
tors. eta vs tors. theta energy: -105.286
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: 5, replica: 1
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -1175.851733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.851733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.060018 (E_RNA)
where:
Base-Base interactions energy: -846.793
where: short stacking energy: -343.352
Base-Backbone interact. energy: -0.557
local terms energy: -329.709685
where:
bonds (distance) C4'-P energy: -57.147
bonds (distance) P-C4' energy: -53.681
flat angles C4'-P-C4' energy: -74.181
flat angles P-C4'-P energy: -45.871
tors. eta vs tors. theta energy: -98.829
Dist. restrs. and SS energy: 1.208 (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: 6
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -1094.206991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.206991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.425085 (E_RNA)
where:
Base-Base interactions energy: -786.587
where: short stacking energy: -325.393
Base-Backbone interact. energy: 0.806
local terms energy: -309.644690
where:
bonds (distance) C4'-P energy: -59.761
bonds (distance) P-C4' energy: -58.973
flat angles C4'-P-C4' energy: -63.526
flat angles P-C4'-P energy: -38.711
tors. eta vs tors. theta energy: -88.674
Dist. restrs. and SS energy: 1.218 (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: 8
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -1049.097693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.097693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.067954 (E_RNA)
where:
Base-Base interactions energy: -732.940
where: short stacking energy: -309.265
Base-Backbone interact. energy: -0.475
local terms energy: -316.652832
where:
bonds (distance) C4'-P energy: -53.422
bonds (distance) P-C4' energy: -65.329
flat angles C4'-P-C4' energy: -55.425
flat angles P-C4'-P energy: -48.298
tors. eta vs tors. theta energy: -94.179
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: 8, replica: 2
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -991.616871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.616871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.022361 (E_RNA)
where:
Base-Base interactions energy: -696.401
where: short stacking energy: -284.524
Base-Backbone interact. energy: 6.714
local terms energy: -303.335255
where:
bonds (distance) C4'-P energy: -61.554
bonds (distance) P-C4' energy: -56.624
flat angles C4'-P-C4' energy: -60.341
flat angles P-C4'-P energy: -50.784
tors. eta vs tors. theta energy: -74.032
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: 9, replica: 3
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -989.952563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.952563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.895577 (E_RNA)
where:
Base-Base interactions energy: -702.855
where: short stacking energy: -285.016
Base-Backbone interact. energy: -1.769
local terms energy: -286.271965
where:
bonds (distance) C4'-P energy: -54.201
bonds (distance) P-C4' energy: -56.508
flat angles C4'-P-C4' energy: -66.742
flat angles P-C4'-P energy: -40.959
tors. eta vs tors. theta energy: -67.861
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -918.776253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.776253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.975229 (E_RNA)
where:
Base-Base interactions energy: -653.982
where: short stacking energy: -247.074
Base-Backbone interact. energy: -0.040
local terms energy: -266.954138
where:
bonds (distance) C4'-P energy: -48.726
bonds (distance) P-C4' energy: -55.134
flat angles C4'-P-C4' energy: -55.941
flat angles P-C4'-P energy: -45.601
tors. eta vs tors. theta energy: -61.552
Dist. restrs. and SS energy: 2.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1332.301872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.301872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.356748 (E_RNA)
where:
Base-Base interactions energy: -950.035
where: short stacking energy: -375.320
Base-Backbone interact. energy: -0.861
local terms energy: -382.460841
where:
bonds (distance) C4'-P energy: -67.516
bonds (distance) P-C4' energy: -70.373
flat angles C4'-P-C4' energy: -79.994
flat angles P-C4'-P energy: -50.782
tors. eta vs tors. theta energy: -113.796
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: 2, replica: 10
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -1273.101216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.101216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.132387 (E_RNA)
where:
Base-Base interactions energy: -897.485
where: short stacking energy: -357.297
Base-Backbone interact. energy: -0.251
local terms energy: -376.396072
where:
bonds (distance) C4'-P energy: -63.656
bonds (distance) P-C4' energy: -67.177
flat angles C4'-P-C4' energy: -86.693
flat angles P-C4'-P energy: -55.494
tors. eta vs tors. theta energy: -103.376
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: 3, replica: 5
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -1251.914530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.914530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.156833 (E_RNA)
where:
Base-Base interactions energy: -877.980
where: short stacking energy: -370.657
Base-Backbone interact. energy: -0.386
local terms energy: -373.791013
where:
bonds (distance) C4'-P energy: -67.709
bonds (distance) P-C4' energy: -65.404
flat angles C4'-P-C4' energy: -80.620
flat angles P-C4'-P energy: -50.771
tors. eta vs tors. theta energy: -109.288
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: 9
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -1248.330232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.330232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.005224 (E_RNA)
where:
Base-Base interactions energy: -885.902
where: short stacking energy: -369.934
Base-Backbone interact. energy: -0.687
local terms energy: -362.415393
where:
bonds (distance) C4'-P energy: -51.005
bonds (distance) P-C4' energy: -67.280
flat angles C4'-P-C4' energy: -76.628
flat angles P-C4'-P energy: -56.773
tors. eta vs tors. theta energy: -110.729
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: 1
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -1220.514098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.514098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.491110 (E_RNA)
where:
Base-Base interactions energy: -868.084
where: short stacking energy: -353.542
Base-Backbone interact. energy: -1.000
local terms energy: -352.406683
where:
bonds (distance) C4'-P energy: -64.306
bonds (distance) P-C4' energy: -59.838
flat angles C4'-P-C4' energy: -76.285
flat angles P-C4'-P energy: -50.317
tors. eta vs tors. theta energy: -101.661
Dist. restrs. and SS energy: 0.977 (S_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: 97
Temperature: 1.150000
Total energy: -1095.682068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.682068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.868292 (E_RNA)
where:
Base-Base interactions energy: -780.594
where: short stacking energy: -334.936
Base-Backbone interact. energy: -0.160
local terms energy: -315.114421
where:
bonds (distance) C4'-P energy: -49.668
bonds (distance) P-C4' energy: -66.712
flat angles C4'-P-C4' energy: -67.218
flat angles P-C4'-P energy: -43.855
tors. eta vs tors. theta energy: -87.661
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -1066.562668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.562668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.407567 (E_RNA)
where:
Base-Base interactions energy: -774.722
where: short stacking energy: -323.409
Base-Backbone interact. energy: -0.329
local terms energy: -293.356096
where:
bonds (distance) C4'-P energy: -62.944
bonds (distance) P-C4' energy: -44.902
flat angles C4'-P-C4' energy: -63.694
flat angles P-C4'-P energy: -29.129
tors. eta vs tors. theta energy: -92.687
Dist. restrs. and SS energy: 1.845 (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: 2
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -1002.788035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.788035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.719994 (E_RNA)
where:
Base-Base interactions energy: -720.694
where: short stacking energy: -291.388
Base-Backbone interact. energy: 0.011
local terms energy: -285.037224
where:
bonds (distance) C4'-P energy: -46.629
bonds (distance) P-C4' energy: -49.272
flat angles C4'-P-C4' energy: -68.639
flat angles P-C4'-P energy: -45.454
tors. eta vs tors. theta energy: -75.043
Dist. restrs. and SS energy: 2.932 (S_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: 97
Temperature: 1.300000
Total energy: -959.085743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.085743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.650396 (E_RNA)
where:
Base-Base interactions energy: -669.674
where: short stacking energy: -266.114
Base-Backbone interact. energy: -1.299
local terms energy: -289.678099
where:
bonds (distance) C4'-P energy: -60.668
bonds (distance) P-C4' energy: -43.534
flat angles C4'-P-C4' energy: -75.102
flat angles P-C4'-P energy: -39.098
tors. eta vs tors. theta energy: -71.275
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: 4
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -903.060688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.060688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.587154 (E_RNA)
where:
Base-Base interactions energy: -662.008
where: short stacking energy: -260.363
Base-Backbone interact. energy: 4.038
local terms energy: -245.616769
where:
bonds (distance) C4'-P energy: -43.903
bonds (distance) P-C4' energy: -54.242
flat angles C4'-P-C4' energy: -51.523
flat angles P-C4'-P energy: -33.042
tors. eta vs tors. theta energy: -62.906
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -1313.428687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.428687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.662739 (E_RNA)
where:
Base-Base interactions energy: -924.922
where: short stacking energy: -385.096
Base-Backbone interact. energy: -0.989
local terms energy: -387.750869
where:
bonds (distance) C4'-P energy: -60.127
bonds (distance) P-C4' energy: -64.982
flat angles C4'-P-C4' energy: -84.639
flat angles P-C4'-P energy: -59.870
tors. eta vs tors. theta energy: -118.133
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -1286.879900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.879900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.511638 (E_RNA)
where:
Base-Base interactions energy: -922.091
where: short stacking energy: -379.645
Base-Backbone interact. energy: -0.397
local terms energy: -365.023862
where:
bonds (distance) C4'-P energy: -64.846
bonds (distance) P-C4' energy: -64.620
flat angles C4'-P-C4' energy: -79.153
flat angles P-C4'-P energy: -53.549
tors. eta vs tors. theta energy: -102.857
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: 9
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -1271.885741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.885741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.191211 (E_RNA)
where:
Base-Base interactions energy: -906.784
where: short stacking energy: -375.088
Base-Backbone interact. energy: -0.691
local terms energy: -364.715898
where:
bonds (distance) C4'-P energy: -53.000
bonds (distance) P-C4' energy: -69.116
flat angles C4'-P-C4' energy: -77.552
flat angles P-C4'-P energy: -52.527
tors. eta vs tors. theta energy: -112.521
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -1224.108329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.108329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.550225 (E_RNA)
where:
Base-Base interactions energy: -866.499
where: short stacking energy: -351.747
Base-Backbone interact. energy: -0.507
local terms energy: -358.544204
where:
bonds (distance) C4'-P energy: -70.999
bonds (distance) P-C4' energy: -60.771
flat angles C4'-P-C4' energy: -70.654
flat angles P-C4'-P energy: -48.745
tors. eta vs tors. theta energy: -107.376
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: 5, replica: 1
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -1207.316969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.316969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.989719 (E_RNA)
where:
Base-Base interactions energy: -853.790
where: short stacking energy: -336.833
Base-Backbone interact. energy: -0.731
local terms energy: -353.468454
where:
bonds (distance) C4'-P energy: -67.620
bonds (distance) P-C4' energy: -64.926
flat angles C4'-P-C4' energy: -67.945
flat angles P-C4'-P energy: -49.329
tors. eta vs tors. theta energy: -103.649
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: 6, replica: 8
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -1097.680020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.680020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.884923 (E_RNA)
where:
Base-Base interactions energy: -767.563
where: short stacking energy: -322.358
Base-Backbone interact. energy: -0.769
local terms energy: -330.552997
where:
bonds (distance) C4'-P energy: -61.871
bonds (distance) P-C4' energy: -63.637
flat angles C4'-P-C4' energy: -76.723
flat angles P-C4'-P energy: -40.521
tors. eta vs tors. theta energy: -87.802
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -1084.368064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.368064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.741232 (E_RNA)
where:
Base-Base interactions energy: -763.737
where: short stacking energy: -322.722
Base-Backbone interact. energy: 0.791
local terms energy: -322.795071
where:
bonds (distance) C4'-P energy: -49.670
bonds (distance) P-C4' energy: -63.258
flat angles C4'-P-C4' energy: -74.741
flat angles P-C4'-P energy: -47.376
tors. eta vs tors. theta energy: -87.750
Dist. restrs. and SS energy: 1.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -984.175135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.175135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.106341 (E_RNA)
where:
Base-Base interactions energy: -714.013
where: short stacking energy: -287.281
Base-Backbone interact. energy: 10.562
local terms energy: -281.654448
where:
bonds (distance) C4'-P energy: -47.112
bonds (distance) P-C4' energy: -54.981
flat angles C4'-P-C4' energy: -70.271
flat angles P-C4'-P energy: -37.968
tors. eta vs tors. theta energy: -71.322
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: 9, replica: 4
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -924.247909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.247909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.599898 (E_RNA)
where:
Base-Base interactions energy: -663.729
where: short stacking energy: -259.782
Base-Backbone interact. energy: 0.141
local terms energy: -265.011539
where:
bonds (distance) C4'-P energy: -45.943
bonds (distance) P-C4' energy: -58.907
flat angles C4'-P-C4' energy: -63.008
flat angles P-C4'-P energy: -31.776
tors. eta vs tors. theta energy: -65.378
Dist. restrs. and SS energy: 4.352 (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: 3
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -967.231238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.231238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.122200 (E_RNA)
where:
Base-Base interactions energy: -693.222
where: short stacking energy: -274.001
Base-Backbone interact. energy: -0.990
local terms energy: -274.910254
where:
bonds (distance) C4'-P energy: -55.369
bonds (distance) P-C4' energy: -38.421
flat angles C4'-P-C4' energy: -63.190
flat angles P-C4'-P energy: -47.959
tors. eta vs tors. theta energy: -69.972
Dist. restrs. and SS energy: 1.891 (S_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: 99
Temperature: 0.900000
Total energy: -1323.977692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.977692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.537358 (E_RNA)
where:
Base-Base interactions energy: -934.944
where: short stacking energy: -386.969
Base-Backbone interact. energy: -3.624
local terms energy: -385.969223
where:
bonds (distance) C4'-P energy: -65.130
bonds (distance) P-C4' energy: -75.324
flat angles C4'-P-C4' energy: -79.745
flat angles P-C4'-P energy: -55.977
tors. eta vs tors. theta energy: -109.793
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: 9
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -1311.520587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.520587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.340522 (E_RNA)
where:
Base-Base interactions energy: -919.258
where: short stacking energy: -381.146
Base-Backbone interact. energy: -1.846
local terms energy: -391.235963
where:
bonds (distance) C4'-P energy: -69.404
bonds (distance) P-C4' energy: -70.428
flat angles C4'-P-C4' energy: -84.328
flat angles P-C4'-P energy: -49.524
tors. eta vs tors. theta energy: -117.551
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: 3, replica: 10
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -1241.160577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.160577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.509043 (E_RNA)
where:
Base-Base interactions energy: -875.030
where: short stacking energy: -355.963
Base-Backbone interact. energy: -0.005
local terms energy: -367.474128
where:
bonds (distance) C4'-P energy: -56.362
bonds (distance) P-C4' energy: -69.698
flat angles C4'-P-C4' energy: -80.549
flat angles P-C4'-P energy: -57.991
tors. eta vs tors. theta energy: -102.874
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: 4, replica: 5
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -1219.207645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.207645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.115582 (E_RNA)
where:
Base-Base interactions energy: -882.375
where: short stacking energy: -373.824
Base-Backbone interact. energy: -0.110
local terms energy: -337.630550
where:
bonds (distance) C4'-P energy: -47.860
bonds (distance) P-C4' energy: -54.365
flat angles C4'-P-C4' energy: -75.177
flat angles P-C4'-P energy: -52.156
tors. eta vs tors. theta energy: -108.072
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: 5, replica: 1
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -1196.556705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.556705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.868235 (E_RNA)
where:
Base-Base interactions energy: -862.376
where: short stacking energy: -354.462
Base-Backbone interact. energy: -1.821
local terms energy: -333.671686
where:
bonds (distance) C4'-P energy: -53.146
bonds (distance) P-C4' energy: -56.954
flat angles C4'-P-C4' energy: -66.456
flat angles P-C4'-P energy: -54.468
tors. eta vs tors. theta energy: -102.648
Dist. restrs. and SS energy: 1.312 (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: 8
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -1126.913509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.913509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.886652 (E_RNA)
where:
Base-Base interactions energy: -797.090
where: short stacking energy: -319.057
Base-Backbone interact. energy: -0.830
local terms energy: -329.967509
where:
bonds (distance) C4'-P energy: -56.539
bonds (distance) P-C4' energy: -60.734
flat angles C4'-P-C4' energy: -74.933
flat angles P-C4'-P energy: -42.389
tors. eta vs tors. theta energy: -95.373
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: 7, replica: 6
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -1046.297221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.297221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.173426 (E_RNA)
where:
Base-Base interactions energy: -745.813
where: short stacking energy: -302.253
Base-Backbone interact. energy: -0.310
local terms energy: -302.198716
where:
bonds (distance) C4'-P energy: -54.154
bonds (distance) P-C4' energy: -59.839
flat angles C4'-P-C4' energy: -63.684
flat angles P-C4'-P energy: -48.197
tors. eta vs tors. theta energy: -76.324
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -976.092074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.092074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.141357 (E_RNA)
where:
Base-Base interactions energy: -712.143
where: short stacking energy: -296.886
Base-Backbone interact. energy: 0.093
local terms energy: -267.090642
where:
bonds (distance) C4'-P energy: -49.880
bonds (distance) P-C4' energy: -32.570
flat angles C4'-P-C4' energy: -71.073
flat angles P-C4'-P energy: -40.147
tors. eta vs tors. theta energy: -73.420
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: 9, replica: 4
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -978.001224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.001224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.015250 (E_RNA)
where:
Base-Base interactions energy: -685.883
where: short stacking energy: -275.239
Base-Backbone interact. energy: -2.046
local terms energy: -293.085934
where:
bonds (distance) C4'-P energy: -47.245
bonds (distance) P-C4' energy: -58.349
flat angles C4'-P-C4' energy: -59.143
flat angles P-C4'-P energy: -56.004
tors. eta vs tors. theta energy: -72.345
Dist. restrs. and SS energy: 3.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -957.428535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.428535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.074442 (E_RNA)
where:
Base-Base interactions energy: -669.820
where: short stacking energy: -278.426
Base-Backbone interact. energy: -1.364
local terms energy: -287.890353
where:
bonds (distance) C4'-P energy: -46.991
bonds (distance) P-C4' energy: -62.000
flat angles C4'-P-C4' energy: -55.178
flat angles P-C4'-P energy: -38.953
tors. eta vs tors. theta energy: -84.769
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1320.818370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.818370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.293588 (E_RNA)
where:
Base-Base interactions energy: -924.794
where: short stacking energy: -380.903
Base-Backbone interact. energy: -1.061
local terms energy: -395.438025
where:
bonds (distance) C4'-P energy: -68.397
bonds (distance) P-C4' energy: -70.843
flat angles C4'-P-C4' energy: -81.946
flat angles P-C4'-P energy: -57.344
tors. eta vs tors. theta energy: -116.908
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: 9
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -1307.272166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.272166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.395289 (E_RNA)
where:
Base-Base interactions energy: -914.976
where: short stacking energy: -386.996
Base-Backbone interact. energy: 0.087
local terms energy: -393.506185
where:
bonds (distance) C4'-P energy: -64.498
bonds (distance) P-C4' energy: -71.105
flat angles C4'-P-C4' energy: -82.086
flat angles P-C4'-P energy: -58.989
tors. eta vs tors. theta energy: -116.828
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: 3, replica: 10
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -1247.975294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.975294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.291258 (E_RNA)
where:
Base-Base interactions energy: -881.514
where: short stacking energy: -351.759
Base-Backbone interact. energy: -1.502
local terms energy: -366.274935
where:
bonds (distance) C4'-P energy: -59.709
bonds (distance) P-C4' energy: -63.635
flat angles C4'-P-C4' energy: -81.920
flat angles P-C4'-P energy: -54.398
tors. eta vs tors. theta energy: -106.613
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -1233.215855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.215855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.514713 (E_RNA)
where:
Base-Base interactions energy: -883.933
where: short stacking energy: -363.436
Base-Backbone interact. energy: -0.391
local terms energy: -349.190769
where:
bonds (distance) C4'-P energy: -62.885
bonds (distance) P-C4' energy: -54.044
flat angles C4'-P-C4' energy: -75.093
flat angles P-C4'-P energy: -50.033
tors. eta vs tors. theta energy: -107.136
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: 1
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -1204.903217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.903217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.886224 (E_RNA)
where:
Base-Base interactions energy: -851.588
where: short stacking energy: -352.130
Base-Backbone interact. energy: -1.946
local terms energy: -352.352315
where:
bonds (distance) C4'-P energy: -69.831
bonds (distance) P-C4' energy: -64.015
flat angles C4'-P-C4' energy: -70.766
flat angles P-C4'-P energy: -49.392
tors. eta vs tors. theta energy: -98.348
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: 6, replica: 8
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -1120.744823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.744823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.912332 (E_RNA)
where:
Base-Base interactions energy: -803.205
where: short stacking energy: -325.656
Base-Backbone interact. energy: 1.807
local terms energy: -320.514023
where:
bonds (distance) C4'-P energy: -50.991
bonds (distance) P-C4' energy: -61.292
flat angles C4'-P-C4' energy: -73.189
flat angles P-C4'-P energy: -45.009
tors. eta vs tors. theta energy: -90.034
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: 7, replica: 2
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -1003.844337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.844337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.881051 (E_RNA)
where:
Base-Base interactions energy: -694.971
where: short stacking energy: -280.278
Base-Backbone interact. energy: 0.406
local terms energy: -312.316766
where:
bonds (distance) C4'-P energy: -56.659
bonds (distance) P-C4' energy: -57.393
flat angles C4'-P-C4' energy: -70.303
flat angles P-C4'-P energy: -54.593
tors. eta vs tors. theta energy: -73.369
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: 8, replica: 6
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -1046.480509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.480509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.424905 (E_RNA)
where:
Base-Base interactions energy: -739.281
where: short stacking energy: -318.129
Base-Backbone interact. energy: 0.037
local terms energy: -308.180953
where:
bonds (distance) C4'-P energy: -52.315
bonds (distance) P-C4' energy: -44.522
flat angles C4'-P-C4' energy: -73.409
flat angles P-C4'-P energy: -42.749
tors. eta vs tors. theta energy: -95.186
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: 9, replica: 3
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -988.692861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.692861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.867990 (E_RNA)
where:
Base-Base interactions energy: -682.130
where: short stacking energy: -287.767
Base-Backbone interact. energy: -1.883
local terms energy: -307.854944
where:
bonds (distance) C4'-P energy: -53.604
bonds (distance) P-C4' energy: -50.600
flat angles C4'-P-C4' energy: -69.355
flat angles P-C4'-P energy: -49.390
tors. eta vs tors. theta energy: -84.906
Dist. restrs. and SS energy: 3.175 (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: 4
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -933.831592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.831592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.648023 (E_RNA)
where:
Base-Base interactions energy: -652.477
where: short stacking energy: -257.907
Base-Backbone interact. energy: 1.337
local terms energy: -285.508457
where:
bonds (distance) C4'-P energy: -47.303
bonds (distance) P-C4' energy: -70.222
flat angles C4'-P-C4' energy: -60.042
flat angles P-C4'-P energy: -43.053
tors. eta vs tors. theta energy: -64.889
Dist. restrs. and SS energy: 2.816 (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: 7
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1321.413668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.413668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.836205 (E_RNA)
where:
Base-Base interactions energy: -933.363
where: short stacking energy: -398.524
Base-Backbone interact. energy: -0.157
local terms energy: -388.315997
where:
bonds (distance) C4'-P energy: -73.740
bonds (distance) P-C4' energy: -70.078
flat angles C4'-P-C4' energy: -78.316
flat angles P-C4'-P energy: -53.826
tors. eta vs tors. theta energy: -112.357
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: 9
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -1292.729193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.729193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.581096 (E_RNA)
where:
Base-Base interactions energy: -909.175
where: short stacking energy: -383.381
Base-Backbone interact. energy: -0.722
local terms energy: -383.684321
where:
bonds (distance) C4'-P energy: -63.923
bonds (distance) P-C4' energy: -72.199
flat angles C4'-P-C4' energy: -72.477
flat angles P-C4'-P energy: -58.662
tors. eta vs tors. theta energy: -116.423
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: 3, replica: 10
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -1235.883433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.883433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.693170 (E_RNA)
where:
Base-Base interactions energy: -877.363
where: short stacking energy: -356.164
Base-Backbone interact. energy: 1.711
local terms energy: -361.041271
where:
bonds (distance) C4'-P energy: -57.918
bonds (distance) P-C4' energy: -61.518
flat angles C4'-P-C4' energy: -80.530
flat angles P-C4'-P energy: -57.508
tors. eta vs tors. theta energy: -103.567
Dist. restrs. and SS energy: 0.810 (S_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: 101
Temperature: 1.050000
Total energy: -1215.618840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.618840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.192146 (E_RNA)
where:
Base-Base interactions energy: -865.737
where: short stacking energy: -365.539
Base-Backbone interact. energy: -2.058
local terms energy: -349.396472
where:
bonds (distance) C4'-P energy: -50.257
bonds (distance) P-C4' energy: -59.196
flat angles C4'-P-C4' energy: -72.104
flat angles P-C4'-P energy: -59.647
tors. eta vs tors. theta energy: -108.193
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -1203.352668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.352668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.773074 (E_RNA)
where:
Base-Base interactions energy: -864.159
where: short stacking energy: -362.027
Base-Backbone interact. energy: -0.917
local terms energy: -338.697764
where:
bonds (distance) C4'-P energy: -54.760
bonds (distance) P-C4' energy: -57.100
flat angles C4'-P-C4' energy: -75.185
flat angles P-C4'-P energy: -54.370
tors. eta vs tors. theta energy: -97.283
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -1095.364747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.364747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.251207 (E_RNA)
where:
Base-Base interactions energy: -787.217
where: short stacking energy: -323.046
Base-Backbone interact. energy: -0.060
local terms energy: -308.974450
where:
bonds (distance) C4'-P energy: -59.553
bonds (distance) P-C4' energy: -55.976
flat angles C4'-P-C4' energy: -67.003
flat angles P-C4'-P energy: -41.151
tors. eta vs tors. theta energy: -85.292
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: 2
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -996.289802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.289802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.658502 (E_RNA)
where:
Base-Base interactions energy: -693.479
where: short stacking energy: -288.302
Base-Backbone interact. energy: 0.737
local terms energy: -304.916310
where:
bonds (distance) C4'-P energy: -56.374
bonds (distance) P-C4' energy: -58.400
flat angles C4'-P-C4' energy: -73.147
flat angles P-C4'-P energy: -45.034
tors. eta vs tors. theta energy: -71.963
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -1024.271009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.271009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.894219 (E_RNA)
where:
Base-Base interactions energy: -728.648
where: short stacking energy: -295.533
Base-Backbone interact. energy: -1.304
local terms energy: -295.517100
where:
bonds (distance) C4'-P energy: -52.098
bonds (distance) P-C4' energy: -66.525
flat angles C4'-P-C4' energy: -62.525
flat angles P-C4'-P energy: -36.507
tors. eta vs tors. theta energy: -77.862
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -969.958938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.958938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.570052 (E_RNA)
where:
Base-Base interactions energy: -695.389
where: short stacking energy: -282.374
Base-Backbone interact. energy: -1.478
local terms energy: -274.703294
where:
bonds (distance) C4'-P energy: -44.053
bonds (distance) P-C4' energy: -56.060
flat angles C4'-P-C4' energy: -61.339
flat angles P-C4'-P energy: -37.851
tors. eta vs tors. theta energy: -75.400
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -917.865451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.865451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.946572 (E_RNA)
where:
Base-Base interactions energy: -649.580
where: short stacking energy: -254.145
Base-Backbone interact. energy: 1.743
local terms energy: -273.109553
where:
bonds (distance) C4'-P energy: -59.268
bonds (distance) P-C4' energy: -54.098
flat angles C4'-P-C4' energy: -62.609
flat angles P-C4'-P energy: -39.024
tors. eta vs tors. theta energy: -58.111
Dist. restrs. and SS energy: 3.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1297.743167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.743167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.991932 (E_RNA)
where:
Base-Base interactions energy: -913.060
where: short stacking energy: -381.903
Base-Backbone interact. energy: -1.524
local terms energy: -384.408505
where:
bonds (distance) C4'-P energy: -71.860
bonds (distance) P-C4' energy: -61.756
flat angles C4'-P-C4' energy: -81.578
flat angles P-C4'-P energy: -55.025
tors. eta vs tors. theta energy: -114.189
Dist. restrs. and SS energy: 1.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -1288.609124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.609124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.009500 (E_RNA)
where:
Base-Base interactions energy: -918.235
where: short stacking energy: -374.159
Base-Backbone interact. energy: -0.900
local terms energy: -370.874214
where:
bonds (distance) C4'-P energy: -56.462
bonds (distance) P-C4' energy: -69.927
flat angles C4'-P-C4' energy: -81.531
flat angles P-C4'-P energy: -56.239
tors. eta vs tors. theta energy: -106.714
Dist. restrs. and SS energy: 1.400 (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: 5
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -1236.963051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.963051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.228408 (E_RNA)
where:
Base-Base interactions energy: -882.285
where: short stacking energy: -369.088
Base-Backbone interact. energy: -1.017
local terms energy: -354.926185
where:
bonds (distance) C4'-P energy: -61.314
bonds (distance) P-C4' energy: -66.003
flat angles C4'-P-C4' energy: -68.776
flat angles P-C4'-P energy: -50.703
tors. eta vs tors. theta energy: -108.131
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: 4, replica: 10
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -1199.092349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.092349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.942327 (E_RNA)
where:
Base-Base interactions energy: -841.129
where: short stacking energy: -345.426
Base-Backbone interact. energy: 3.911
local terms energy: -362.723711
where:
bonds (distance) C4'-P energy: -58.460
bonds (distance) P-C4' energy: -68.308
flat angles C4'-P-C4' energy: -80.234
flat angles P-C4'-P energy: -52.942
tors. eta vs tors. theta energy: -102.780
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -1196.264590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.264590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.166309 (E_RNA)
where:
Base-Base interactions energy: -859.833
where: short stacking energy: -347.863
Base-Backbone interact. energy: -0.725
local terms energy: -336.608528
where:
bonds (distance) C4'-P energy: -56.061
bonds (distance) P-C4' energy: -59.127
flat angles C4'-P-C4' energy: -70.625
flat angles P-C4'-P energy: -53.040
tors. eta vs tors. theta energy: -97.755
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: 6, replica: 8
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -1110.675944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.675944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.885140 (E_RNA)
where:
Base-Base interactions energy: -780.236
where: short stacking energy: -334.142
Base-Backbone interact. energy: 1.156
local terms energy: -332.804782
where:
bonds (distance) C4'-P energy: -61.822
bonds (distance) P-C4' energy: -67.141
flat angles C4'-P-C4' energy: -63.951
flat angles P-C4'-P energy: -49.465
tors. eta vs tors. theta energy: -90.426
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: 7, replica: 6
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -1056.014139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.014139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.568284 (E_RNA)
where:
Base-Base interactions energy: -749.023
where: short stacking energy: -313.543
Base-Backbone interact. energy: -0.950
local terms energy: -306.594971
where:
bonds (distance) C4'-P energy: -65.083
bonds (distance) P-C4' energy: -52.163
flat angles C4'-P-C4' energy: -66.003
flat angles P-C4'-P energy: -41.100
tors. eta vs tors. theta energy: -82.245
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -989.316922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.316922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.077466 (E_RNA)
where:
Base-Base interactions energy: -692.514
where: short stacking energy: -277.544
Base-Backbone interact. energy: -1.429
local terms energy: -298.135022
where:
bonds (distance) C4'-P energy: -49.990
bonds (distance) P-C4' energy: -63.950
flat angles C4'-P-C4' energy: -66.648
flat angles P-C4'-P energy: -46.943
tors. eta vs tors. theta energy: -70.605
Dist. restrs. and SS energy: 2.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -976.293996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.293996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.108947 (E_RNA)
where:
Base-Base interactions energy: -712.667
where: short stacking energy: -289.416
Base-Backbone interact. energy: 0.867
local terms energy: -269.309398
where:
bonds (distance) C4'-P energy: -47.587
bonds (distance) P-C4' energy: -57.977
flat angles C4'-P-C4' energy: -49.417
flat angles P-C4'-P energy: -38.883
tors. eta vs tors. theta energy: -75.446
Dist. restrs. and SS energy: 4.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -944.306881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.306881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.915256 (E_RNA)
where:
Base-Base interactions energy: -682.666
where: short stacking energy: -259.987
Base-Backbone interact. energy: -1.139
local terms energy: -262.110621
where:
bonds (distance) C4'-P energy: -44.655
bonds (distance) P-C4' energy: -41.263
flat angles C4'-P-C4' energy: -74.386
flat angles P-C4'-P energy: -36.843
tors. eta vs tors. theta energy: -64.962
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: 9
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1304.870002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.870002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.364598 (E_RNA)
where:
Base-Base interactions energy: -916.073
where: short stacking energy: -378.375
Base-Backbone interact. energy: -0.548
local terms energy: -388.743397
where:
bonds (distance) C4'-P energy: -69.369
bonds (distance) P-C4' energy: -69.465
flat angles C4'-P-C4' energy: -85.320
flat angles P-C4'-P energy: -50.718
tors. eta vs tors. theta energy: -113.871
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: 2, replica: 7
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -1278.974145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.974145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.377050 (E_RNA)
where:
Base-Base interactions energy: -913.328
where: short stacking energy: -385.611
Base-Backbone interact. energy: -0.783
local terms energy: -365.265894
where:
bonds (distance) C4'-P energy: -63.532
bonds (distance) P-C4' energy: -64.676
flat angles C4'-P-C4' energy: -74.870
flat angles P-C4'-P energy: -52.417
tors. eta vs tors. theta energy: -109.771
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: 3, replica: 5
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -1251.041689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.041689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.146197 (E_RNA)
where:
Base-Base interactions energy: -890.576
where: short stacking energy: -376.258
Base-Backbone interact. energy: -0.754
local terms energy: -360.815854
where:
bonds (distance) C4'-P energy: -65.586
bonds (distance) P-C4' energy: -56.979
flat angles C4'-P-C4' energy: -73.746
flat angles P-C4'-P energy: -57.562
tors. eta vs tors. theta energy: -106.942
Dist. restrs. and SS energy: 1.105 (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: 1
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -1199.560678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.560678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.313199 (E_RNA)
where:
Base-Base interactions energy: -852.185
where: short stacking energy: -350.529
Base-Backbone interact. energy: -0.200
local terms energy: -347.928259
where:
bonds (distance) C4'-P energy: -50.503
bonds (distance) P-C4' energy: -62.362
flat angles C4'-P-C4' energy: -81.797
flat angles P-C4'-P energy: -50.237
tors. eta vs tors. theta energy: -103.029
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: 10
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -1192.337303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.337303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.850035 (E_RNA)
where:
Base-Base interactions energy: -849.243
where: short stacking energy: -346.562
Base-Backbone interact. energy: -1.419
local terms energy: -343.188707
where:
bonds (distance) C4'-P energy: -58.497
bonds (distance) P-C4' energy: -60.902
flat angles C4'-P-C4' energy: -72.160
flat angles P-C4'-P energy: -46.556
tors. eta vs tors. theta energy: -105.074
Dist. restrs. and SS energy: 1.513 (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: 8
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -1100.091728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.091728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.216194 (E_RNA)
where:
Base-Base interactions energy: -783.611
where: short stacking energy: -327.746
Base-Backbone interact. energy: -0.814
local terms energy: -316.791335
where:
bonds (distance) C4'-P energy: -43.201
bonds (distance) P-C4' energy: -64.549
flat angles C4'-P-C4' energy: -68.083
flat angles P-C4'-P energy: -52.086
tors. eta vs tors. theta energy: -88.872
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: 7, replica: 6
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -1087.880092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.880092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.724649 (E_RNA)
where:
Base-Base interactions energy: -774.761
where: short stacking energy: -310.526
Base-Backbone interact. energy: -1.579
local terms energy: -312.384903
where:
bonds (distance) C4'-P energy: -54.353
bonds (distance) P-C4' energy: -65.739
flat angles C4'-P-C4' energy: -59.111
flat angles P-C4'-P energy: -48.475
tors. eta vs tors. theta energy: -84.706
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: 3
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -998.015675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.015675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.820142 (E_RNA)
where:
Base-Base interactions energy: -692.206
where: short stacking energy: -286.057
Base-Backbone interact. energy: -1.363
local terms energy: -307.251475
where:
bonds (distance) C4'-P energy: -50.652
bonds (distance) P-C4' energy: -50.120
flat angles C4'-P-C4' energy: -67.806
flat angles P-C4'-P energy: -54.511
tors. eta vs tors. theta energy: -84.162
Dist. restrs. and SS energy: 2.804 (S_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: 103
Temperature: 1.300000
Total energy: -986.976969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.976969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.106352 (E_RNA)
where:
Base-Base interactions energy: -696.344
where: short stacking energy: -285.276
Base-Backbone interact. energy: -2.020
local terms energy: -290.742417
where:
bonds (distance) C4'-P energy: -50.945
bonds (distance) P-C4' energy: -53.000
flat angles C4'-P-C4' energy: -70.822
flat angles P-C4'-P energy: -38.289
tors. eta vs tors. theta energy: -77.686
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: 4
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -921.308067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.308067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.620273 (E_RNA)
where:
Base-Base interactions energy: -667.358
where: short stacking energy: -271.209
Base-Backbone interact. energy: 1.111
local terms energy: -256.373651
where:
bonds (distance) C4'-P energy: -42.150
bonds (distance) P-C4' energy: -57.438
flat angles C4'-P-C4' energy: -62.047
flat angles P-C4'-P energy: -31.962
tors. eta vs tors. theta energy: -62.776
Dist. restrs. and SS energy: 1.312 (S_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: 104
Temperature: 0.900000
Total energy: -1306.292867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.292867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.256298 (E_RNA)
where:
Base-Base interactions energy: -915.418
where: short stacking energy: -394.865
Base-Backbone interact. energy: -0.234
local terms energy: -391.604222
where:
bonds (distance) C4'-P energy: -69.401
bonds (distance) P-C4' energy: -70.680
flat angles C4'-P-C4' energy: -79.537
flat angles P-C4'-P energy: -57.510
tors. eta vs tors. theta energy: -114.476
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: 2, replica: 7
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -1284.067369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.067369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.696699 (E_RNA)
where:
Base-Base interactions energy: -924.683
where: short stacking energy: -374.837
Base-Backbone interact. energy: -1.783
local terms energy: -358.231229
where:
bonds (distance) C4'-P energy: -58.927
bonds (distance) P-C4' energy: -60.725
flat angles C4'-P-C4' energy: -78.536
flat angles P-C4'-P energy: -50.180
tors. eta vs tors. theta energy: -109.864
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: 5
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -1243.439559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.439559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.229874 (E_RNA)
where:
Base-Base interactions energy: -888.356
where: short stacking energy: -375.004
Base-Backbone interact. energy: -0.283
local terms energy: -355.591292
where:
bonds (distance) C4'-P energy: -55.811
bonds (distance) P-C4' energy: -64.816
flat angles C4'-P-C4' energy: -71.610
flat angles P-C4'-P energy: -50.535
tors. eta vs tors. theta energy: -112.819
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: 1
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -1202.728073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.728073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.246720 (E_RNA)
where:
Base-Base interactions energy: -851.516
where: short stacking energy: -355.948
Base-Backbone interact. energy: -0.541
local terms energy: -351.189489
where:
bonds (distance) C4'-P energy: -66.203
bonds (distance) P-C4' energy: -58.685
flat angles C4'-P-C4' energy: -76.891
flat angles P-C4'-P energy: -52.748
tors. eta vs tors. theta energy: -96.661
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -1168.459388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.459388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.125703 (E_RNA)
where:
Base-Base interactions energy: -836.019
where: short stacking energy: -351.149
Base-Backbone interact. energy: -0.676
local terms energy: -332.430720
where:
bonds (distance) C4'-P energy: -52.922
bonds (distance) P-C4' energy: -61.663
flat angles C4'-P-C4' energy: -74.369
flat angles P-C4'-P energy: -43.910
tors. eta vs tors. theta energy: -99.567
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -1095.295112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.295112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.682196 (E_RNA)
where:
Base-Base interactions energy: -767.912
where: short stacking energy: -309.877
Base-Backbone interact. energy: -0.502
local terms energy: -328.267349
where:
bonds (distance) C4'-P energy: -61.844
bonds (distance) P-C4' energy: -63.577
flat angles C4'-P-C4' energy: -77.494
flat angles P-C4'-P energy: -42.479
tors. eta vs tors. theta energy: -82.874
Dist. restrs. and SS energy: 1.387 (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: 6
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -1084.991566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.991566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.461442 (E_RNA)
where:
Base-Base interactions energy: -763.305
where: short stacking energy: -321.511
Base-Backbone interact. energy: -2.544
local terms energy: -320.613348
where:
bonds (distance) C4'-P energy: -58.014
bonds (distance) P-C4' energy: -62.335
flat angles C4'-P-C4' energy: -72.804
flat angles P-C4'-P energy: -37.340
tors. eta vs tors. theta energy: -90.120
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: 8, replica: 3
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -1004.873782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.873782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.345882 (E_RNA)
where:
Base-Base interactions energy: -713.149
where: short stacking energy: -283.116
Base-Backbone interact. energy: 2.499
local terms energy: -295.696710
where:
bonds (distance) C4'-P energy: -45.683
bonds (distance) P-C4' energy: -57.583
flat angles C4'-P-C4' energy: -71.802
flat angles P-C4'-P energy: -47.435
tors. eta vs tors. theta energy: -73.195
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -953.547910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.547910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.938646 (E_RNA)
where:
Base-Base interactions energy: -667.792
where: short stacking energy: -270.451
Base-Backbone interact. energy: 2.034
local terms energy: -289.180757
where:
bonds (distance) C4'-P energy: -50.592
bonds (distance) P-C4' energy: -64.625
flat angles C4'-P-C4' energy: -55.341
flat angles P-C4'-P energy: -46.563
tors. eta vs tors. theta energy: -72.060
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -949.133892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.133892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.060676 (E_RNA)
where:
Base-Base interactions energy: -656.838
where: short stacking energy: -268.359
Base-Backbone interact. energy: -1.773
local terms energy: -296.449936
where:
bonds (distance) C4'-P energy: -46.167
bonds (distance) P-C4' energy: -67.777
flat angles C4'-P-C4' energy: -60.274
flat angles P-C4'-P energy: -47.124
tors. eta vs tors. theta energy: -75.108
Dist. restrs. and SS energy: 5.927 (S_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: 105
Temperature: 0.900000
Total energy: -1316.132743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.132743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.303440 (E_RNA)
where:
Base-Base interactions energy: -919.846
where: short stacking energy: -391.599
Base-Backbone interact. energy: -0.785
local terms energy: -395.672839
where:
bonds (distance) C4'-P energy: -68.111
bonds (distance) P-C4' energy: -71.462
flat angles C4'-P-C4' energy: -82.140
flat angles P-C4'-P energy: -58.820
tors. eta vs tors. theta energy: -115.140
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -1279.881375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.881375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.408987 (E_RNA)
where:
Base-Base interactions energy: -908.005
where: short stacking energy: -384.074
Base-Backbone interact. energy: -1.842
local terms energy: -370.561564
where:
bonds (distance) C4'-P energy: -60.118
bonds (distance) P-C4' energy: -69.857
flat angles C4'-P-C4' energy: -82.617
flat angles P-C4'-P energy: -45.384
tors. eta vs tors. theta energy: -112.586
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: 3, replica: 5
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -1231.362102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.362102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.209422 (E_RNA)
where:
Base-Base interactions energy: -881.338
where: short stacking energy: -359.515
Base-Backbone interact. energy: -1.464
local terms energy: -349.407404
where:
bonds (distance) C4'-P energy: -52.544
bonds (distance) P-C4' energy: -69.363
flat angles C4'-P-C4' energy: -74.135
flat angles P-C4'-P energy: -43.926
tors. eta vs tors. theta energy: -109.439
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: 4, replica: 1
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -1190.096162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.096162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.582161 (E_RNA)
where:
Base-Base interactions energy: -831.803
where: short stacking energy: -337.052
Base-Backbone interact. energy: -0.728
local terms energy: -358.051048
where:
bonds (distance) C4'-P energy: -68.086
bonds (distance) P-C4' energy: -66.027
flat angles C4'-P-C4' energy: -72.331
flat angles P-C4'-P energy: -51.658
tors. eta vs tors. theta energy: -99.950
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: 5, replica: 10
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -1182.680681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.680681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.743443 (E_RNA)
where:
Base-Base interactions energy: -855.612
where: short stacking energy: -353.341
Base-Backbone interact. energy: -1.173
local terms energy: -326.958570
where:
bonds (distance) C4'-P energy: -52.494
bonds (distance) P-C4' energy: -64.731
flat angles C4'-P-C4' energy: -70.867
flat angles P-C4'-P energy: -36.167
tors. eta vs tors. theta energy: -102.699
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: 6, replica: 6
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -1093.070290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.070290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.025918 (E_RNA)
where:
Base-Base interactions energy: -768.105
where: short stacking energy: -307.939
Base-Backbone interact. energy: -0.601
local terms energy: -325.320593
where:
bonds (distance) C4'-P energy: -52.493
bonds (distance) P-C4' energy: -61.447
flat angles C4'-P-C4' energy: -76.720
flat angles P-C4'-P energy: -46.781
tors. eta vs tors. theta energy: -87.879
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -1074.349689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.349689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.961258 (E_RNA)
where:
Base-Base interactions energy: -758.984
where: short stacking energy: -307.284
Base-Backbone interact. energy: -0.416
local terms energy: -316.561282
where:
bonds (distance) C4'-P energy: -52.610
bonds (distance) P-C4' energy: -62.109
flat angles C4'-P-C4' energy: -67.472
flat angles P-C4'-P energy: -45.849
tors. eta vs tors. theta energy: -88.521
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -980.494943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.494943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.131065 (E_RNA)
where:
Base-Base interactions energy: -702.196
where: short stacking energy: -277.079
Base-Backbone interact. energy: 1.973
local terms energy: -280.908602
where:
bonds (distance) C4'-P energy: -56.192
bonds (distance) P-C4' energy: -57.926
flat angles C4'-P-C4' energy: -60.880
flat angles P-C4'-P energy: -40.976
tors. eta vs tors. theta energy: -64.935
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: 105
Temperature: 1.300000
Total energy: -952.381445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.381445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.653730 (E_RNA)
where:
Base-Base interactions energy: -665.146
where: short stacking energy: -264.527
Base-Backbone interact. energy: -1.228
local terms energy: -287.279516
where:
bonds (distance) C4'-P energy: -54.094
bonds (distance) P-C4' energy: -57.517
flat angles C4'-P-C4' energy: -58.321
flat angles P-C4'-P energy: -43.862
tors. eta vs tors. theta energy: -73.485
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -949.762501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.762501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.538381 (E_RNA)
where:
Base-Base interactions energy: -679.492
where: short stacking energy: -260.141
Base-Backbone interact. energy: 4.006
local terms energy: -275.052142
where:
bonds (distance) C4'-P energy: -53.520
bonds (distance) P-C4' energy: -65.488
flat angles C4'-P-C4' energy: -60.138
flat angles P-C4'-P energy: -32.039
tors. eta vs tors. theta energy: -63.868
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: 1, replica: 9
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1320.161389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.161389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.930957 (E_RNA)
where:
Base-Base interactions energy: -935.272
where: short stacking energy: -397.278
Base-Backbone interact. energy: -0.317
local terms energy: -385.342334
where:
bonds (distance) C4'-P energy: -66.112
bonds (distance) P-C4' energy: -68.748
flat angles C4'-P-C4' energy: -81.150
flat angles P-C4'-P energy: -54.964
tors. eta vs tors. theta energy: -114.368
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: 2, replica: 7
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -1301.515492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.515492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.150152 (E_RNA)
where:
Base-Base interactions energy: -930.485
where: short stacking energy: -395.448
Base-Backbone interact. energy: -1.593
local terms energy: -370.072317
where:
bonds (distance) C4'-P energy: -53.348
bonds (distance) P-C4' energy: -68.302
flat angles C4'-P-C4' energy: -77.256
flat angles P-C4'-P energy: -57.949
tors. eta vs tors. theta energy: -113.217
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: 3, replica: 1
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -1205.998096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.998096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.062396 (E_RNA)
where:
Base-Base interactions energy: -831.460
where: short stacking energy: -359.906
Base-Backbone interact. energy: -1.071
local terms energy: -374.531503
where:
bonds (distance) C4'-P energy: -70.021
bonds (distance) P-C4' energy: -74.679
flat angles C4'-P-C4' energy: -79.325
flat angles P-C4'-P energy: -44.505
tors. eta vs tors. theta energy: -106.002
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: 4, replica: 5
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -1209.556854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.556854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.274022 (E_RNA)
where:
Base-Base interactions energy: -862.929
where: short stacking energy: -351.812
Base-Backbone interact. energy: 0.808
local terms energy: -348.153311
where:
bonds (distance) C4'-P energy: -54.038
bonds (distance) P-C4' energy: -65.673
flat angles C4'-P-C4' energy: -75.414
flat angles P-C4'-P energy: -47.265
tors. eta vs tors. theta energy: -105.763
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: 10
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -1196.184725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.184725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.542883 (E_RNA)
where:
Base-Base interactions energy: -859.880
where: short stacking energy: -352.495
Base-Backbone interact. energy: -2.070
local terms energy: -335.593685
where:
bonds (distance) C4'-P energy: -53.739
bonds (distance) P-C4' energy: -72.466
flat angles C4'-P-C4' energy: -75.835
flat angles P-C4'-P energy: -45.915
tors. eta vs tors. theta energy: -87.638
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -1107.743041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.743041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.240234 (E_RNA)
where:
Base-Base interactions energy: -767.349
where: short stacking energy: -320.083
Base-Backbone interact. energy: -0.815
local terms energy: -341.076522
where:
bonds (distance) C4'-P energy: -67.514
bonds (distance) P-C4' energy: -60.465
flat angles C4'-P-C4' energy: -60.249
flat angles P-C4'-P energy: -54.082
tors. eta vs tors. theta energy: -98.767
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: 7, replica: 8
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -1060.626005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.626005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.280431 (E_RNA)
where:
Base-Base interactions energy: -767.032
where: short stacking energy: -309.433
Base-Backbone interact. energy: -0.436
local terms energy: -293.812521
where:
bonds (distance) C4'-P energy: -51.121
bonds (distance) P-C4' energy: -55.578
flat angles C4'-P-C4' energy: -66.020
flat angles P-C4'-P energy: -36.140
tors. eta vs tors. theta energy: -84.954
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -980.573435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.573435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.197499 (E_RNA)
where:
Base-Base interactions energy: -681.592
where: short stacking energy: -277.368
Base-Backbone interact. energy: -0.524
local terms energy: -300.081438
where:
bonds (distance) C4'-P energy: -56.206
bonds (distance) P-C4' energy: -55.305
flat angles C4'-P-C4' energy: -66.963
flat angles P-C4'-P energy: -37.984
tors. eta vs tors. theta energy: -83.624
Dist. restrs. and SS energy: 1.624 (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: 2
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -1001.214413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.214413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.259739 (E_RNA)
where:
Base-Base interactions energy: -717.993
where: short stacking energy: -298.144
Base-Backbone interact. energy: -0.766
local terms energy: -284.500522
where:
bonds (distance) C4'-P energy: -60.369
bonds (distance) P-C4' energy: -34.672
flat angles C4'-P-C4' energy: -69.594
flat angles P-C4'-P energy: -44.901
tors. eta vs tors. theta energy: -74.963
Dist. restrs. and SS energy: 2.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -945.187320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.187320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.270770 (E_RNA)
where:
Base-Base interactions energy: -677.335
where: short stacking energy: -276.237
Base-Backbone interact. energy: -0.455
local terms energy: -269.480638
where:
bonds (distance) C4'-P energy: -50.327
bonds (distance) P-C4' energy: -59.425
flat angles C4'-P-C4' energy: -58.137
flat angles P-C4'-P energy: -34.813
tors. eta vs tors. theta energy: -66.779
Dist. restrs. and SS energy: 2.083 (S_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: 107
Temperature: 0.900000
Total energy: -1319.438685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.438685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.025246 (E_RNA)
where:
Base-Base interactions energy: -926.915
where: short stacking energy: -394.433
Base-Backbone interact. energy: -0.395
local terms energy: -392.715860
where:
bonds (distance) C4'-P energy: -66.439
bonds (distance) P-C4' energy: -66.073
flat angles C4'-P-C4' energy: -82.546
flat angles P-C4'-P energy: -55.458
tors. eta vs tors. theta energy: -122.200
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: 107
Temperature: 0.950000
Total energy: -1309.659998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.659998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.286628 (E_RNA)
where:
Base-Base interactions energy: -930.789
where: short stacking energy: -382.162
Base-Backbone interact. energy: -1.772
local terms energy: -377.726089
where:
bonds (distance) C4'-P energy: -63.057
bonds (distance) P-C4' energy: -71.961
flat angles C4'-P-C4' energy: -75.405
flat angles P-C4'-P energy: -53.137
tors. eta vs tors. theta energy: -114.166
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: 3, replica: 1
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -1202.781342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.781342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.314459 (E_RNA)
where:
Base-Base interactions energy: -848.639
where: short stacking energy: -342.878
Base-Backbone interact. energy: -0.688
local terms energy: -353.987007
where:
bonds (distance) C4'-P energy: -69.641
bonds (distance) P-C4' energy: -58.963
flat angles C4'-P-C4' energy: -68.075
flat angles P-C4'-P energy: -56.880
tors. eta vs tors. theta energy: -100.429
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: 4, replica: 5
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -1224.202512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.202512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.619297 (E_RNA)
where:
Base-Base interactions energy: -864.948
where: short stacking energy: -357.446
Base-Backbone interact. energy: 0.081
local terms energy: -360.751952
where:
bonds (distance) C4'-P energy: -57.594
bonds (distance) P-C4' energy: -69.142
flat angles C4'-P-C4' energy: -75.517
flat angles P-C4'-P energy: -50.630
tors. eta vs tors. theta energy: -107.870
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: 5, replica: 10
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -1204.173592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.173592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.889836 (E_RNA)
where:
Base-Base interactions energy: -864.730
where: short stacking energy: -350.504
Base-Backbone interact. energy: -1.153
local terms energy: -340.006748
where:
bonds (distance) C4'-P energy: -49.764
bonds (distance) P-C4' energy: -63.968
flat angles C4'-P-C4' energy: -78.110
flat angles P-C4'-P energy: -48.936
tors. eta vs tors. theta energy: -99.229
Dist. restrs. and SS energy: 1.716 (S_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: -1075.550346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.550346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.997507 (E_RNA)
where:
Base-Base interactions energy: -755.794
where: short stacking energy: -316.230
Base-Backbone interact. energy: -0.633
local terms energy: -319.571279
where:
bonds (distance) C4'-P energy: -47.326
bonds (distance) P-C4' energy: -63.735
flat angles C4'-P-C4' energy: -71.193
flat angles P-C4'-P energy: -46.996
tors. eta vs tors. theta energy: -90.322
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -1098.874367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.874367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.592585 (E_RNA)
where:
Base-Base interactions energy: -769.080
where: short stacking energy: -307.886
Base-Backbone interact. energy: -0.385
local terms energy: -331.126841
where:
bonds (distance) C4'-P energy: -62.681
bonds (distance) P-C4' energy: -61.267
flat angles C4'-P-C4' energy: -69.917
flat angles P-C4'-P energy: -49.434
tors. eta vs tors. theta energy: -87.828
Dist. restrs. and SS energy: 1.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -1006.626741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.626741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.324363 (E_RNA)
where:
Base-Base interactions energy: -695.516
where: short stacking energy: -276.494
Base-Backbone interact. energy: 0.615
local terms energy: -313.422990
where:
bonds (distance) C4'-P energy: -61.774
bonds (distance) P-C4' energy: -65.153
flat angles C4'-P-C4' energy: -64.634
flat angles P-C4'-P energy: -52.043
tors. eta vs tors. theta energy: -69.819
Dist. restrs. and SS energy: 1.698 (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: 4
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -962.130445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.130445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.787374 (E_RNA)
where:
Base-Base interactions energy: -704.250
where: short stacking energy: -287.668
Base-Backbone interact. energy: 4.718
local terms energy: -265.254726
where:
bonds (distance) C4'-P energy: -52.488
bonds (distance) P-C4' energy: -39.700
flat angles C4'-P-C4' energy: -59.628
flat angles P-C4'-P energy: -44.246
tors. eta vs tors. theta energy: -69.193
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: 10, replica: 3
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -942.619367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.619367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.482856 (E_RNA)
where:
Base-Base interactions energy: -693.686
where: short stacking energy: -278.278
Base-Backbone interact. energy: 1.702
local terms energy: -252.498901
where:
bonds (distance) C4'-P energy: -46.720
bonds (distance) P-C4' energy: -36.397
flat angles C4'-P-C4' energy: -65.808
flat angles P-C4'-P energy: -38.708
tors. eta vs tors. theta energy: -64.866
Dist. restrs. and SS energy: 1.863 (S_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: 108
Temperature: 0.900000
Total energy: -1314.148274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.148274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.742420 (E_RNA)
where:
Base-Base interactions energy: -918.274
where: short stacking energy: -387.850
Base-Backbone interact. energy: -1.012
local terms energy: -395.608092
where:
bonds (distance) C4'-P energy: -67.901
bonds (distance) P-C4' energy: -73.144
flat angles C4'-P-C4' energy: -81.214
flat angles P-C4'-P energy: -56.852
tors. eta vs tors. theta energy: -116.497
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -1308.424052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.424052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.918642 (E_RNA)
where:
Base-Base interactions energy: -924.353
where: short stacking energy: -380.313
Base-Backbone interact. energy: -0.330
local terms energy: -384.235529
where:
bonds (distance) C4'-P energy: -70.494
bonds (distance) P-C4' energy: -69.197
flat angles C4'-P-C4' energy: -77.517
flat angles P-C4'-P energy: -55.910
tors. eta vs tors. theta energy: -111.117
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: 3, replica: 1
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -1222.622376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.622376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.501437 (E_RNA)
where:
Base-Base interactions energy: -851.646
where: short stacking energy: -354.684
Base-Backbone interact. energy: -0.165
local terms energy: -371.690224
where:
bonds (distance) C4'-P energy: -71.763
bonds (distance) P-C4' energy: -70.327
flat angles C4'-P-C4' energy: -72.042
flat angles P-C4'-P energy: -53.182
tors. eta vs tors. theta energy: -104.377
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -1220.630182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.630182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.182986 (E_RNA)
where:
Base-Base interactions energy: -850.985
where: short stacking energy: -365.296
Base-Backbone interact. energy: -0.478
local terms energy: -370.719970
where:
bonds (distance) C4'-P energy: -67.165
bonds (distance) P-C4' energy: -59.684
flat angles C4'-P-C4' energy: -76.360
flat angles P-C4'-P energy: -55.652
tors. eta vs tors. theta energy: -111.858
Dist. restrs. and SS energy: 1.553 (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: 10
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -1171.466196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.466196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.505881 (E_RNA)
where:
Base-Base interactions energy: -811.438
where: short stacking energy: -348.839
Base-Backbone interact. energy: -0.569
local terms energy: -360.499056
where:
bonds (distance) C4'-P energy: -55.035
bonds (distance) P-C4' energy: -74.089
flat angles C4'-P-C4' energy: -71.625
flat angles P-C4'-P energy: -61.185
tors. eta vs tors. theta energy: -98.564
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: 108
Temperature: 1.150000
Total energy: -1074.744867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.744867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.352501 (E_RNA)
where:
Base-Base interactions energy: -746.453
where: short stacking energy: -316.103
Base-Backbone interact. energy: -0.344
local terms energy: -333.064438
where:
bonds (distance) C4'-P energy: -55.592
bonds (distance) P-C4' energy: -64.402
flat angles C4'-P-C4' energy: -69.929
flat angles P-C4'-P energy: -52.895
tors. eta vs tors. theta energy: -90.247
Dist. restrs. and SS energy: 4.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -1068.090359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.090359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.399078 (E_RNA)
where:
Base-Base interactions energy: -740.344
where: short stacking energy: -290.900
Base-Backbone interact. energy: -0.035
local terms energy: -328.020215
where:
bonds (distance) C4'-P energy: -60.961
bonds (distance) P-C4' energy: -65.340
flat angles C4'-P-C4' energy: -71.416
flat angles P-C4'-P energy: -49.532
tors. eta vs tors. theta energy: -80.771
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -1011.567456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.567456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.547177 (E_RNA)
where:
Base-Base interactions energy: -714.088
where: short stacking energy: -294.080
Base-Backbone interact. energy: 1.479
local terms energy: -303.938191
where:
bonds (distance) C4'-P energy: -56.847
bonds (distance) P-C4' energy: -54.816
flat angles C4'-P-C4' energy: -71.204
flat angles P-C4'-P energy: -46.248
tors. eta vs tors. theta energy: -74.823
Dist. restrs. and SS energy: 4.980 (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: 108
Temperature: 1.300000
Total energy: -968.144674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.144674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.812325 (E_RNA)
where:
Base-Base interactions energy: -708.731
where: short stacking energy: -294.965
Base-Backbone interact. energy: 3.947
local terms energy: -266.028457
where:
bonds (distance) C4'-P energy: -44.029
bonds (distance) P-C4' energy: -55.736
flat angles C4'-P-C4' energy: -56.554
flat angles P-C4'-P energy: -36.336
tors. eta vs tors. theta energy: -73.374
Dist. restrs. and SS energy: 2.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -929.798818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.798818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.222657 (E_RNA)
where:
Base-Base interactions energy: -654.987
where: short stacking energy: -254.338
Base-Backbone interact. energy: 6.999
local terms energy: -287.234042
where:
bonds (distance) C4'-P energy: -67.552
bonds (distance) P-C4' energy: -50.143
flat angles C4'-P-C4' energy: -63.793
flat angles P-C4'-P energy: -41.950
tors. eta vs tors. theta energy: -63.797
Dist. restrs. and SS energy: 5.424 (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: 9
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -1323.433009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.433009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.719053 (E_RNA)
where:
Base-Base interactions energy: -931.641
where: short stacking energy: -391.959
Base-Backbone interact. energy: -0.579
local terms energy: -391.722048
where:
bonds (distance) C4'-P energy: -70.962
bonds (distance) P-C4' energy: -63.151
flat angles C4'-P-C4' energy: -80.882
flat angles P-C4'-P energy: -59.716
tors. eta vs tors. theta energy: -117.010
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -1292.198241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.198241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.760476 (E_RNA)
where:
Base-Base interactions energy: -918.240
where: short stacking energy: -370.032
Base-Backbone interact. energy: -1.272
local terms energy: -373.249072
where:
bonds (distance) C4'-P energy: -66.196
bonds (distance) P-C4' energy: -68.852
flat angles C4'-P-C4' energy: -75.036
flat angles P-C4'-P energy: -59.056
tors. eta vs tors. theta energy: -104.109
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: 3, replica: 1
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -1207.973360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.973360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.149849 (E_RNA)
where:
Base-Base interactions energy: -847.311
where: short stacking energy: -357.029
Base-Backbone interact. energy: -0.695
local terms energy: -360.144335
where:
bonds (distance) C4'-P energy: -60.187
bonds (distance) P-C4' energy: -62.808
flat angles C4'-P-C4' energy: -81.202
flat angles P-C4'-P energy: -48.059
tors. eta vs tors. theta energy: -107.888
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -1199.863667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.863667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.301667 (E_RNA)
where:
Base-Base interactions energy: -849.705
where: short stacking energy: -350.917
Base-Backbone interact. energy: 0.631
local terms energy: -352.228112
where:
bonds (distance) C4'-P energy: -62.666
bonds (distance) P-C4' energy: -64.055
flat angles C4'-P-C4' energy: -73.048
flat angles P-C4'-P energy: -43.673
tors. eta vs tors. theta energy: -108.787
Dist. restrs. and SS energy: 1.438 (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: 10
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -1159.757650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.757650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.406321 (E_RNA)
where:
Base-Base interactions energy: -833.785
where: short stacking energy: -340.933
Base-Backbone interact. energy: -1.794
local terms energy: -324.827571
where:
bonds (distance) C4'-P energy: -57.707
bonds (distance) P-C4' energy: -59.345
flat angles C4'-P-C4' energy: -69.314
flat angles P-C4'-P energy: -46.118
tors. eta vs tors. theta energy: -92.343
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: 6, replica: 8
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -1108.488615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.488615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.153327 (E_RNA)
where:
Base-Base interactions energy: -799.928
where: short stacking energy: -334.874
Base-Backbone interact. energy: -0.139
local terms energy: -309.087030
where:
bonds (distance) C4'-P energy: -50.538
bonds (distance) P-C4' energy: -49.286
flat angles C4'-P-C4' energy: -72.114
flat angles P-C4'-P energy: -47.132
tors. eta vs tors. theta energy: -90.016
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -1063.618956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.618956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.595609 (E_RNA)
where:
Base-Base interactions energy: -736.320
where: short stacking energy: -292.219
Base-Backbone interact. energy: -1.049
local terms energy: -327.226501
where:
bonds (distance) C4'-P energy: -60.690
bonds (distance) P-C4' energy: -68.326
flat angles C4'-P-C4' energy: -73.555
flat angles P-C4'-P energy: -49.013
tors. eta vs tors. theta energy: -75.642
Dist. restrs. and SS energy: 0.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -982.778194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.778194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.437680 (E_RNA)
where:
Base-Base interactions energy: -691.349
where: short stacking energy: -287.958
Base-Backbone interact. energy: -1.546
local terms energy: -291.542344
where:
bonds (distance) C4'-P energy: -33.633
bonds (distance) P-C4' energy: -62.151
flat angles C4'-P-C4' energy: -76.435
flat angles P-C4'-P energy: -35.766
tors. eta vs tors. theta energy: -83.558
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: 109
Temperature: 1.300000
Total energy: -980.148323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.148323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.852544 (E_RNA)
where:
Base-Base interactions energy: -700.897
where: short stacking energy: -282.241
Base-Backbone interact. energy: -1.893
local terms energy: -284.062720
where:
bonds (distance) C4'-P energy: -48.727
bonds (distance) P-C4' energy: -48.743
flat angles C4'-P-C4' energy: -61.127
flat angles P-C4'-P energy: -48.383
tors. eta vs tors. theta energy: -77.082
Dist. restrs. and SS energy: 6.704 (S_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: 109
Temperature: 1.350000
Total energy: -945.693834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.693834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.359000 (E_RNA)
where:
Base-Base interactions energy: -671.903
where: short stacking energy: -272.013
Base-Backbone interact. energy: -0.927
local terms energy: -275.529686
where:
bonds (distance) C4'-P energy: -34.941
bonds (distance) P-C4' energy: -59.944
flat angles C4'-P-C4' energy: -68.622
flat angles P-C4'-P energy: -44.862
tors. eta vs tors. theta energy: -67.161
Dist. restrs. and SS energy: 2.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1326.413725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.413725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.046813 (E_RNA)
where:
Base-Base interactions energy: -953.692
where: short stacking energy: -371.342
Base-Backbone interact. energy: -1.171
local terms energy: -372.184287
where:
bonds (distance) C4'-P energy: -62.280
bonds (distance) P-C4' energy: -62.947
flat angles C4'-P-C4' energy: -76.973
flat angles P-C4'-P energy: -57.633
tors. eta vs tors. theta energy: -112.351
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: 2, replica: 9
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -1311.180950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.180950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.979764 (E_RNA)
where:
Base-Base interactions energy: -935.355
where: short stacking energy: -390.674
Base-Backbone interact. energy: -0.328
local terms energy: -376.296324
where:
bonds (distance) C4'-P energy: -60.625
bonds (distance) P-C4' energy: -65.521
flat angles C4'-P-C4' energy: -77.359
flat angles P-C4'-P energy: -57.088
tors. eta vs tors. theta energy: -115.704
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: 3, replica: 1
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -1231.635583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.635583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.210068 (E_RNA)
where:
Base-Base interactions energy: -855.404
where: short stacking energy: -365.833
Base-Backbone interact. energy: -0.957
local terms energy: -375.849012
where:
bonds (distance) C4'-P energy: -68.717
bonds (distance) P-C4' energy: -67.952
flat angles C4'-P-C4' energy: -80.297
flat angles P-C4'-P energy: -56.006
tors. eta vs tors. theta energy: -102.877
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: 5
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -1209.340537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.340537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.311348 (E_RNA)
where:
Base-Base interactions energy: -849.058
where: short stacking energy: -342.412
Base-Backbone interact. energy: -0.352
local terms energy: -361.902284
where:
bonds (distance) C4'-P energy: -56.567
bonds (distance) P-C4' energy: -69.140
flat angles C4'-P-C4' energy: -70.188
flat angles P-C4'-P energy: -60.188
tors. eta vs tors. theta energy: -105.819
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -1141.433598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.433598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.120650 (E_RNA)
where:
Base-Base interactions energy: -840.036
where: short stacking energy: -345.457
Base-Backbone interact. energy: 4.360
local terms energy: -306.444354
where:
bonds (distance) C4'-P energy: -49.219
bonds (distance) P-C4' energy: -55.271
flat angles C4'-P-C4' energy: -70.533
flat angles P-C4'-P energy: -49.781
tors. eta vs tors. theta energy: -81.640
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -1107.748587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.748587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.051607 (E_RNA)
where:
Base-Base interactions energy: -766.555
where: short stacking energy: -342.474
Base-Backbone interact. energy: 2.202
local terms energy: -344.698668
where:
bonds (distance) C4'-P energy: -58.423
bonds (distance) P-C4' energy: -62.276
flat angles C4'-P-C4' energy: -72.862
flat angles P-C4'-P energy: -55.696
tors. eta vs tors. theta energy: -95.441
Dist. restrs. and SS energy: 1.303 (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: 4
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -1041.824151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.824151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.161752 (E_RNA)
where:
Base-Base interactions energy: -742.668
where: short stacking energy: -302.766
Base-Backbone interact. energy: 2.351
local terms energy: -303.844659
where:
bonds (distance) C4'-P energy: -55.723
bonds (distance) P-C4' energy: -57.071
flat angles C4'-P-C4' energy: -64.920
flat angles P-C4'-P energy: -40.100
tors. eta vs tors. theta energy: -86.031
Dist. restrs. and SS energy: 2.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -1040.857825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.857825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.101982 (E_RNA)
where:
Base-Base interactions energy: -739.424
where: short stacking energy: -295.448
Base-Backbone interact. energy: -1.520
local terms energy: -301.158118
where:
bonds (distance) C4'-P energy: -56.267
bonds (distance) P-C4' energy: -55.359
flat angles C4'-P-C4' energy: -65.382
flat angles P-C4'-P energy: -41.902
tors. eta vs tors. theta energy: -82.249
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -982.277539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.277539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.567774 (E_RNA)
where:
Base-Base interactions energy: -686.964
where: short stacking energy: -275.080
Base-Backbone interact. energy: -0.299
local terms energy: -296.304725
where:
bonds (distance) C4'-P energy: -60.629
bonds (distance) P-C4' energy: -58.264
flat angles C4'-P-C4' energy: -73.853
flat angles P-C4'-P energy: -36.781
tors. eta vs tors. theta energy: -66.778
Dist. restrs. and SS energy: 1.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -924.350968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.350968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.956053 (E_RNA)
where:
Base-Base interactions energy: -668.206
where: short stacking energy: -267.562
Base-Backbone interact. energy: -0.252
local terms energy: -259.498212
where:
bonds (distance) C4'-P energy: -45.181
bonds (distance) P-C4' energy: -55.308
flat angles C4'-P-C4' energy: -56.707
flat angles P-C4'-P energy: -35.435
tors. eta vs tors. theta energy: -66.868
Dist. restrs. and SS energy: 3.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -1311.864842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.864842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.273267 (E_RNA)
where:
Base-Base interactions energy: -927.937
where: short stacking energy: -379.614
Base-Backbone interact. energy: -1.467
local terms energy: -382.869024
where:
bonds (distance) C4'-P energy: -58.833
bonds (distance) P-C4' energy: -71.184
flat angles C4'-P-C4' energy: -81.713
flat angles P-C4'-P energy: -56.346
tors. eta vs tors. theta energy: -114.793
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -1286.614111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.614111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.877854 (E_RNA)
where:
Base-Base interactions energy: -915.185
where: short stacking energy: -379.297
Base-Backbone interact. energy: -0.467
local terms energy: -371.225866
where:
bonds (distance) C4'-P energy: -67.456
bonds (distance) P-C4' energy: -73.604
flat angles C4'-P-C4' energy: -73.475
flat angles P-C4'-P energy: -41.986
tors. eta vs tors. theta energy: -114.705
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -1232.325850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.325850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.175998 (E_RNA)
where:
Base-Base interactions energy: -858.181
where: short stacking energy: -372.251
Base-Backbone interact. energy: -0.803
local terms energy: -375.192123
where:
bonds (distance) C4'-P energy: -67.937
bonds (distance) P-C4' energy: -64.958
flat angles C4'-P-C4' energy: -72.624
flat angles P-C4'-P energy: -54.620
tors. eta vs tors. theta energy: -115.053
Dist. restrs. and SS energy: 1.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -1190.266035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.266035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.568774 (E_RNA)
where:
Base-Base interactions energy: -824.719
where: short stacking energy: -337.051
Base-Backbone interact. energy: 0.341
local terms energy: -366.190555
where:
bonds (distance) C4'-P energy: -60.435
bonds (distance) P-C4' energy: -62.907
flat angles C4'-P-C4' energy: -77.687
flat angles P-C4'-P energy: -64.137
tors. eta vs tors. theta energy: -101.023
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: 111
Temperature: 1.100000
Total energy: -1139.011306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.011306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.953046 (E_RNA)
where:
Base-Base interactions energy: -808.387
where: short stacking energy: -339.122
Base-Backbone interact. energy: -2.177
local terms energy: -329.389006
where:
bonds (distance) C4'-P energy: -53.816
bonds (distance) P-C4' energy: -64.741
flat angles C4'-P-C4' energy: -65.185
flat angles P-C4'-P energy: -47.417
tors. eta vs tors. theta energy: -98.230
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -1105.777385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.777385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.256210 (E_RNA)
where:
Base-Base interactions energy: -769.097
where: short stacking energy: -329.125
Base-Backbone interact. energy: -0.577
local terms energy: -336.582973
where:
bonds (distance) C4'-P energy: -59.380
bonds (distance) P-C4' energy: -62.738
flat angles C4'-P-C4' energy: -75.724
flat angles P-C4'-P energy: -48.833
tors. eta vs tors. theta energy: -89.908
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -1025.677199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.677199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.697300 (E_RNA)
where:
Base-Base interactions energy: -745.124
where: short stacking energy: -293.898
Base-Backbone interact. energy: -0.026
local terms energy: -281.997871
where:
bonds (distance) C4'-P energy: -45.068
bonds (distance) P-C4' energy: -57.595
flat angles C4'-P-C4' energy: -68.679
flat angles P-C4'-P energy: -38.694
tors. eta vs tors. theta energy: -71.963
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -1023.865847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.865847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.786612 (E_RNA)
where:
Base-Base interactions energy: -718.513
where: short stacking energy: -284.105
Base-Backbone interact. energy: -0.446
local terms energy: -305.827664
where:
bonds (distance) C4'-P energy: -61.145
bonds (distance) P-C4' energy: -53.504
flat angles C4'-P-C4' energy: -68.236
flat angles P-C4'-P energy: -47.569
tors. eta vs tors. theta energy: -75.373
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: 3
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -958.292837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.292837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.527839 (E_RNA)
where:
Base-Base interactions energy: -670.505
where: short stacking energy: -267.864
Base-Backbone interact. energy: 0.696
local terms energy: -289.719149
where:
bonds (distance) C4'-P energy: -53.959
bonds (distance) P-C4' energy: -56.824
flat angles C4'-P-C4' energy: -70.281
flat angles P-C4'-P energy: -37.049
tors. eta vs tors. theta energy: -71.606
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: 10, replica: 2
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -939.151879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.151879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.828444 (E_RNA)
where:
Base-Base interactions energy: -661.030
where: short stacking energy: -268.142
Base-Backbone interact. energy: -0.666
local terms energy: -279.132805
where:
bonds (distance) C4'-P energy: -55.325
bonds (distance) P-C4' energy: -53.717
flat angles C4'-P-C4' energy: -65.527
flat angles P-C4'-P energy: -33.084
tors. eta vs tors. theta energy: -71.479
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1298.795119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.795119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.287004 (E_RNA)
where:
Base-Base interactions energy: -917.625
where: short stacking energy: -368.948
Base-Backbone interact. energy: 0.196
local terms energy: -381.857929
where:
bonds (distance) C4'-P energy: -66.734
bonds (distance) P-C4' energy: -69.782
flat angles C4'-P-C4' energy: -81.310
flat angles P-C4'-P energy: -54.976
tors. eta vs tors. theta energy: -109.057
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: 112
Temperature: 0.950000
Total energy: -1284.038065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.038065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.685514 (E_RNA)
where:
Base-Base interactions energy: -910.113
where: short stacking energy: -390.465
Base-Backbone interact. energy: -1.013
local terms energy: -373.646028
where:
bonds (distance) C4'-P energy: -64.662
bonds (distance) P-C4' energy: -59.902
flat angles C4'-P-C4' energy: -79.126
flat angles P-C4'-P energy: -56.242
tors. eta vs tors. theta energy: -113.714
Dist. restrs. and SS energy: 0.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -1223.398842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.398842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.721041 (E_RNA)
where:
Base-Base interactions energy: -855.403
where: short stacking energy: -350.557
Base-Backbone interact. energy: -1.156
local terms energy: -368.162563
where:
bonds (distance) C4'-P energy: -64.004
bonds (distance) P-C4' energy: -68.807
flat angles C4'-P-C4' energy: -77.742
flat angles P-C4'-P energy: -57.153
tors. eta vs tors. theta energy: -100.458
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -1201.097874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.097874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.318198 (E_RNA)
where:
Base-Base interactions energy: -856.917
where: short stacking energy: -380.566
Base-Backbone interact. energy: 0.263
local terms energy: -345.664050
where:
bonds (distance) C4'-P energy: -48.422
bonds (distance) P-C4' energy: -61.046
flat angles C4'-P-C4' energy: -72.605
flat angles P-C4'-P energy: -56.065
tors. eta vs tors. theta energy: -107.525
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -1150.949906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.949906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.677296 (E_RNA)
where:
Base-Base interactions energy: -789.896
where: short stacking energy: -348.285
Base-Backbone interact. energy: -0.712
local terms energy: -361.069161
where:
bonds (distance) C4'-P energy: -61.997
bonds (distance) P-C4' energy: -72.538
flat angles C4'-P-C4' energy: -72.174
flat angles P-C4'-P energy: -50.682
tors. eta vs tors. theta energy: -103.678
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: 6, replica: 10
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -1096.029653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.029653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.985065 (E_RNA)
where:
Base-Base interactions energy: -776.920
where: short stacking energy: -320.639
Base-Backbone interact. energy: -0.219
local terms energy: -319.846250
where:
bonds (distance) C4'-P energy: -57.986
bonds (distance) P-C4' energy: -61.355
flat angles C4'-P-C4' energy: -62.728
flat angles P-C4'-P energy: -46.437
tors. eta vs tors. theta energy: -91.341
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -1070.167741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.167741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.692711 (E_RNA)
where:
Base-Base interactions energy: -762.357
where: short stacking energy: -326.004
Base-Backbone interact. energy: -1.344
local terms energy: -306.991788
where:
bonds (distance) C4'-P energy: -62.367
bonds (distance) P-C4' energy: -49.974
flat angles C4'-P-C4' energy: -64.634
flat angles P-C4'-P energy: -49.190
tors. eta vs tors. theta energy: -80.827
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -1007.501501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.501501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.360888 (E_RNA)
where:
Base-Base interactions energy: -723.129
where: short stacking energy: -274.110
Base-Backbone interact. energy: 1.515
local terms energy: -287.747129
where:
bonds (distance) C4'-P energy: -39.061
bonds (distance) P-C4' energy: -55.172
flat angles C4'-P-C4' energy: -79.265
flat angles P-C4'-P energy: -48.098
tors. eta vs tors. theta energy: -66.151
Dist. restrs. and SS energy: 1.859 (S_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: 112
Temperature: 1.300000
Total energy: -974.496741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.496741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.072957 (E_RNA)
where:
Base-Base interactions energy: -678.764
where: short stacking energy: -289.986
Base-Backbone interact. energy: 3.545
local terms energy: -301.750281
where:
bonds (distance) C4'-P energy: -57.738
bonds (distance) P-C4' energy: -56.518
flat angles C4'-P-C4' energy: -72.878
flat angles P-C4'-P energy: -40.934
tors. eta vs tors. theta energy: -73.683
Dist. restrs. and SS energy: 1.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -945.449436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.449436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.532650 (E_RNA)
where:
Base-Base interactions energy: -642.315
where: short stacking energy: -272.006
Base-Backbone interact. energy: 2.595
local terms energy: -306.813024
where:
bonds (distance) C4'-P energy: -64.990
bonds (distance) P-C4' energy: -58.825
flat angles C4'-P-C4' energy: -65.937
flat angles P-C4'-P energy: -49.335
tors. eta vs tors. theta energy: -67.726
Dist. restrs. and SS energy: 1.083 (S_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: 113
Temperature: 0.900000
Total energy: -1298.707824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.707824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.958687 (E_RNA)
where:
Base-Base interactions energy: -913.700
where: short stacking energy: -382.540
Base-Backbone interact. energy: -0.300
local terms energy: -385.958907
where:
bonds (distance) C4'-P energy: -69.859
bonds (distance) P-C4' energy: -57.075
flat angles C4'-P-C4' energy: -80.567
flat angles P-C4'-P energy: -58.552
tors. eta vs tors. theta energy: -119.907
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: 7
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -1283.015852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.015852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.588852 (E_RNA)
where:
Base-Base interactions energy: -922.106
where: short stacking energy: -374.909
Base-Backbone interact. energy: -1.049
local terms energy: -360.433505
where:
bonds (distance) C4'-P energy: -66.025
bonds (distance) P-C4' energy: -64.371
flat angles C4'-P-C4' energy: -69.830
flat angles P-C4'-P energy: -49.450
tors. eta vs tors. theta energy: -110.758
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: 5
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -1222.817924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.817924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.526703 (E_RNA)
where:
Base-Base interactions energy: -874.874
where: short stacking energy: -338.022
Base-Backbone interact. energy: 0.768
local terms energy: -349.420191
where:
bonds (distance) C4'-P energy: -60.621
bonds (distance) P-C4' energy: -64.316
flat angles C4'-P-C4' energy: -71.328
flat angles P-C4'-P energy: -53.626
tors. eta vs tors. theta energy: -99.529
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: 4, replica: 1
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -1198.663118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.663118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.158731 (E_RNA)
where:
Base-Base interactions energy: -843.416
where: short stacking energy: -365.732
Base-Backbone interact. energy: -1.098
local terms energy: -354.644589
where:
bonds (distance) C4'-P energy: -49.394
bonds (distance) P-C4' energy: -68.702
flat angles C4'-P-C4' energy: -75.742
flat angles P-C4'-P energy: -50.758
tors. eta vs tors. theta energy: -110.048
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -1116.790607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.790607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.079127 (E_RNA)
where:
Base-Base interactions energy: -786.168
where: short stacking energy: -341.413
Base-Backbone interact. energy: -0.705
local terms energy: -331.206555
where:
bonds (distance) C4'-P energy: -63.185
bonds (distance) P-C4' energy: -55.020
flat angles C4'-P-C4' energy: -75.117
flat angles P-C4'-P energy: -46.841
tors. eta vs tors. theta energy: -91.043
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -1050.879658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.879658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.150839 (E_RNA)
where:
Base-Base interactions energy: -735.636
where: short stacking energy: -301.328
Base-Backbone interact. energy: -0.402
local terms energy: -317.113005
where:
bonds (distance) C4'-P energy: -57.809
bonds (distance) P-C4' energy: -55.697
flat angles C4'-P-C4' energy: -70.746
flat angles P-C4'-P energy: -47.044
tors. eta vs tors. theta energy: -85.816
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -1064.040089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.040089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.155656 (E_RNA)
where:
Base-Base interactions energy: -726.117
where: short stacking energy: -306.035
Base-Backbone interact. energy: -0.556
local terms energy: -338.482318
where:
bonds (distance) C4'-P energy: -48.929
bonds (distance) P-C4' energy: -70.980
flat angles C4'-P-C4' energy: -73.496
flat angles P-C4'-P energy: -54.361
tors. eta vs tors. theta energy: -90.717
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: 3
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -980.118125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.118125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.574926 (E_RNA)
where:
Base-Base interactions energy: -708.173
where: short stacking energy: -291.798
Base-Backbone interact. energy: 2.737
local terms energy: -276.138611
where:
bonds (distance) C4'-P energy: -52.974
bonds (distance) P-C4' energy: -50.212
flat angles C4'-P-C4' energy: -65.056
flat angles P-C4'-P energy: -31.281
tors. eta vs tors. theta energy: -76.615
Dist. restrs. and SS energy: 1.457 (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: 4
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -982.608582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.608582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.358081 (E_RNA)
where:
Base-Base interactions energy: -705.261
where: short stacking energy: -282.083
Base-Backbone interact. energy: 0.368
local terms energy: -278.465142
where:
bonds (distance) C4'-P energy: -42.855
bonds (distance) P-C4' energy: -64.030
flat angles C4'-P-C4' energy: -67.786
flat angles P-C4'-P energy: -29.125
tors. eta vs tors. theta energy: -74.669
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -972.105552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.105552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.529230 (E_RNA)
where:
Base-Base interactions energy: -706.063
where: short stacking energy: -294.251
Base-Backbone interact. energy: -0.690
local terms energy: -266.776630
where:
bonds (distance) C4'-P energy: -38.705
bonds (distance) P-C4' energy: -47.552
flat angles C4'-P-C4' energy: -70.845
flat angles P-C4'-P energy: -40.572
tors. eta vs tors. theta energy: -69.103
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: 9
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -1295.790789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.790789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.049069 (E_RNA)
where:
Base-Base interactions energy: -904.474
where: short stacking energy: -369.232
Base-Backbone interact. energy: -1.171
local terms energy: -390.404213
where:
bonds (distance) C4'-P energy: -74.473
bonds (distance) P-C4' energy: -68.469
flat angles C4'-P-C4' energy: -81.937
flat angles P-C4'-P energy: -50.812
tors. eta vs tors. theta energy: -114.713
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -1290.297176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.297176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.288440 (E_RNA)
where:
Base-Base interactions energy: -903.225
where: short stacking energy: -369.723
Base-Backbone interact. energy: -0.996
local terms energy: -387.066998
where:
bonds (distance) C4'-P energy: -69.160
bonds (distance) P-C4' energy: -72.813
flat angles C4'-P-C4' energy: -77.105
flat angles P-C4'-P energy: -59.484
tors. eta vs tors. theta energy: -108.505
Dist. restrs. and SS energy: 0.991 (S_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: 114
Temperature: 1.000000
Total energy: -1230.299142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.299142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.094315 (E_RNA)
where:
Base-Base interactions energy: -855.809
where: short stacking energy: -356.374
Base-Backbone interact. energy: -1.146
local terms energy: -374.139036
where:
bonds (distance) C4'-P energy: -64.996
bonds (distance) P-C4' energy: -69.865
flat angles C4'-P-C4' energy: -80.325
flat angles P-C4'-P energy: -51.081
tors. eta vs tors. theta energy: -107.872
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: 1
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -1179.389017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.389017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.170842 (E_RNA)
where:
Base-Base interactions energy: -817.015
where: short stacking energy: -359.914
Base-Backbone interact. energy: -0.823
local terms energy: -362.332730
where:
bonds (distance) C4'-P energy: -64.912
bonds (distance) P-C4' energy: -72.455
flat angles C4'-P-C4' energy: -80.283
flat angles P-C4'-P energy: -48.502
tors. eta vs tors. theta energy: -96.180
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: 5, replica: 8
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -1137.064830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.064830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.681556 (E_RNA)
where:
Base-Base interactions energy: -799.198
where: short stacking energy: -330.049
Base-Backbone interact. energy: -0.785
local terms energy: -339.112886
where:
bonds (distance) C4'-P energy: -60.040
bonds (distance) P-C4' energy: -64.138
flat angles C4'-P-C4' energy: -77.025
flat angles P-C4'-P energy: -38.632
tors. eta vs tors. theta energy: -99.278
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -1066.120308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.120308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.494516 (E_RNA)
where:
Base-Base interactions energy: -750.215
where: short stacking energy: -299.323
Base-Backbone interact. energy: -0.314
local terms energy: -315.966056
where:
bonds (distance) C4'-P energy: -58.615
bonds (distance) P-C4' energy: -56.197
flat angles C4'-P-C4' energy: -65.379
flat angles P-C4'-P energy: -53.050
tors. eta vs tors. theta energy: -82.726
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: 6
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -1069.040815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.040815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.228629 (E_RNA)
where:
Base-Base interactions energy: -746.037
where: short stacking energy: -306.304
Base-Backbone interact. energy: -1.014
local terms energy: -323.178021
where:
bonds (distance) C4'-P energy: -53.994
bonds (distance) P-C4' energy: -65.624
flat angles C4'-P-C4' energy: -70.749
flat angles P-C4'-P energy: -54.428
tors. eta vs tors. theta energy: -78.383
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -980.891970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.891970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.163484 (E_RNA)
where:
Base-Base interactions energy: -710.726
where: short stacking energy: -279.833
Base-Backbone interact. energy: 8.324
local terms energy: -279.761561
where:
bonds (distance) C4'-P energy: -54.705
bonds (distance) P-C4' energy: -37.893
flat angles C4'-P-C4' energy: -69.175
flat angles P-C4'-P energy: -50.670
tors. eta vs tors. theta energy: -67.319
Dist. restrs. and SS energy: 1.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -1003.998446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.998446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.497434 (E_RNA)
where:
Base-Base interactions energy: -730.320
where: short stacking energy: -300.053
Base-Backbone interact. energy: -0.208
local terms energy: -274.969514
where:
bonds (distance) C4'-P energy: -48.936
bonds (distance) P-C4' energy: -50.251
flat angles C4'-P-C4' energy: -53.696
flat angles P-C4'-P energy: -48.216
tors. eta vs tors. theta energy: -73.870
Dist. restrs. and SS energy: 1.499 (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: 114
Temperature: 1.350000
Total energy: -947.429272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.429272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.626083 (E_RNA)
where:
Base-Base interactions energy: -660.635
where: short stacking energy: -251.036
Base-Backbone interact. energy: 2.512
local terms energy: -290.502501
where:
bonds (distance) C4'-P energy: -48.531
bonds (distance) P-C4' energy: -66.722
flat angles C4'-P-C4' energy: -65.717
flat angles P-C4'-P energy: -39.790
tors. eta vs tors. theta energy: -69.742
Dist. restrs. and SS energy: 1.197 (S_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: 115
Temperature: 0.900000
Total energy: -1300.518818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.518818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.133376 (E_RNA)
where:
Base-Base interactions energy: -914.348
where: short stacking energy: -396.083
Base-Backbone interact. energy: -1.221
local terms energy: -385.564371
where:
bonds (distance) C4'-P energy: -66.922
bonds (distance) P-C4' energy: -71.106
flat angles C4'-P-C4' energy: -80.216
flat angles P-C4'-P energy: -51.468
tors. eta vs tors. theta energy: -115.852
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: 2, replica: 7
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -1287.123529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.123529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.795635 (E_RNA)
where:
Base-Base interactions energy: -908.221
where: short stacking energy: -374.940
Base-Backbone interact. energy: -0.837
local terms energy: -378.737238
where:
bonds (distance) C4'-P energy: -65.476
bonds (distance) P-C4' energy: -70.155
flat angles C4'-P-C4' energy: -79.085
flat angles P-C4'-P energy: -53.157
tors. eta vs tors. theta energy: -110.864
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: 3, replica: 5
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -1215.630220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.630220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.987987 (E_RNA)
where:
Base-Base interactions energy: -846.839
where: short stacking energy: -369.676
Base-Backbone interact. energy: -1.042
local terms energy: -369.107417
where:
bonds (distance) C4'-P energy: -61.256
bonds (distance) P-C4' energy: -66.009
flat angles C4'-P-C4' energy: -79.626
flat angles P-C4'-P energy: -51.455
tors. eta vs tors. theta energy: -110.761
Dist. restrs. and SS energy: 1.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -1151.739447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.739447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.130911 (E_RNA)
where:
Base-Base interactions energy: -804.329
where: short stacking energy: -342.287
Base-Backbone interact. energy: -1.483
local terms energy: -347.318673
where:
bonds (distance) C4'-P energy: -51.017
bonds (distance) P-C4' energy: -58.083
flat angles C4'-P-C4' energy: -77.303
flat angles P-C4'-P energy: -59.702
tors. eta vs tors. theta energy: -101.214
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -1151.539387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.539387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.097547 (E_RNA)
where:
Base-Base interactions energy: -809.999
where: short stacking energy: -335.612
Base-Backbone interact. energy: -1.361
local terms energy: -341.737019
where:
bonds (distance) C4'-P energy: -58.215
bonds (distance) P-C4' energy: -63.706
flat angles C4'-P-C4' energy: -65.500
flat angles P-C4'-P energy: -51.089
tors. eta vs tors. theta energy: -103.227
Dist. restrs. and SS energy: 1.558 (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: 10
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -1091.477577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.477577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.513063 (E_RNA)
where:
Base-Base interactions energy: -756.842
where: short stacking energy: -318.900
Base-Backbone interact. energy: 1.127
local terms energy: -336.797719
where:
bonds (distance) C4'-P energy: -63.280
bonds (distance) P-C4' energy: -70.259
flat angles C4'-P-C4' energy: -72.748
flat angles P-C4'-P energy: -38.618
tors. eta vs tors. theta energy: -91.892
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -1084.110726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.110726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.052536 (E_RNA)
where:
Base-Base interactions energy: -758.426
where: short stacking energy: -320.138
Base-Backbone interact. energy: -0.700
local terms energy: -325.927085
where:
bonds (distance) C4'-P energy: -61.115
bonds (distance) P-C4' energy: -58.543
flat angles C4'-P-C4' energy: -67.117
flat angles P-C4'-P energy: -49.577
tors. eta vs tors. theta energy: -89.576
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -1001.817567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.817567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.832115 (E_RNA)
where:
Base-Base interactions energy: -717.496
where: short stacking energy: -290.360
Base-Backbone interact. energy: -1.105
local terms energy: -285.251326
where:
bonds (distance) C4'-P energy: -60.428
bonds (distance) P-C4' energy: -43.723
flat angles C4'-P-C4' energy: -65.004
flat angles P-C4'-P energy: -42.887
tors. eta vs tors. theta energy: -73.209
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -1019.121073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.121073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.457580 (E_RNA)
where:
Base-Base interactions energy: -722.546
where: short stacking energy: -303.600
Base-Backbone interact. energy: 0.028
local terms energy: -297.939481
where:
bonds (distance) C4'-P energy: -55.283
bonds (distance) P-C4' energy: -65.378
flat angles C4'-P-C4' energy: -65.707
flat angles P-C4'-P energy: -39.285
tors. eta vs tors. theta energy: -72.287
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -926.533768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.533768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.375678 (E_RNA)
where:
Base-Base interactions energy: -652.906
where: short stacking energy: -254.118
Base-Backbone interact. energy: -0.518
local terms energy: -274.951610
where:
bonds (distance) C4'-P energy: -47.984
bonds (distance) P-C4' energy: -57.387
flat angles C4'-P-C4' energy: -64.310
flat angles P-C4'-P energy: -36.318
tors. eta vs tors. theta energy: -68.952
Dist. restrs. and SS energy: 1.842 (S_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: 116
Temperature: 0.900000
Total energy: -1305.285862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.285862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.105161 (E_RNA)
where:
Base-Base interactions energy: -919.851
where: short stacking energy: -369.495
Base-Backbone interact. energy: -0.838
local terms energy: -386.415373
where:
bonds (distance) C4'-P energy: -66.191
bonds (distance) P-C4' energy: -69.407
flat angles C4'-P-C4' energy: -85.443
flat angles P-C4'-P energy: -56.892
tors. eta vs tors. theta energy: -108.483
Dist. restrs. and SS energy: 1.819 (S_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: 116
Temperature: 0.950000
Total energy: -1288.506583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.506583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.768907 (E_RNA)
where:
Base-Base interactions energy: -899.481
where: short stacking energy: -388.295
Base-Backbone interact. energy: -0.545
local terms energy: -388.743203
where:
bonds (distance) C4'-P energy: -64.503
bonds (distance) P-C4' energy: -66.994
flat angles C4'-P-C4' energy: -81.643
flat angles P-C4'-P energy: -60.305
tors. eta vs tors. theta energy: -115.299
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -1182.929285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.929285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.913986 (E_RNA)
where:
Base-Base interactions energy: -826.357
where: short stacking energy: -361.861
Base-Backbone interact. energy: -1.222
local terms energy: -356.335781
where:
bonds (distance) C4'-P energy: -51.969
bonds (distance) P-C4' energy: -76.942
flat angles C4'-P-C4' energy: -73.342
flat angles P-C4'-P energy: -52.671
tors. eta vs tors. theta energy: -101.413
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: 4, replica: 5
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -1213.838297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.838297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.254954 (E_RNA)
where:
Base-Base interactions energy: -853.749
where: short stacking energy: -360.525
Base-Backbone interact. energy: -0.668
local terms energy: -360.837889
where:
bonds (distance) C4'-P energy: -71.738
bonds (distance) P-C4' energy: -63.099
flat angles C4'-P-C4' energy: -72.218
flat angles P-C4'-P energy: -50.224
tors. eta vs tors. theta energy: -103.558
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: 5, replica: 1
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -1128.854350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.854350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.538497 (E_RNA)
where:
Base-Base interactions energy: -805.838
where: short stacking energy: -331.863
Base-Backbone interact. energy: -0.762
local terms energy: -322.937830
where:
bonds (distance) C4'-P energy: -66.143
bonds (distance) P-C4' energy: -69.706
flat angles C4'-P-C4' energy: -68.945
flat angles P-C4'-P energy: -27.990
tors. eta vs tors. theta energy: -90.154
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: 10
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -1115.843867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.843867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.295505 (E_RNA)
where:
Base-Base interactions energy: -791.551
where: short stacking energy: -324.394
Base-Backbone interact. energy: -0.604
local terms energy: -324.140721
where:
bonds (distance) C4'-P energy: -55.697
bonds (distance) P-C4' energy: -67.744
flat angles C4'-P-C4' energy: -67.262
flat angles P-C4'-P energy: -47.185
tors. eta vs tors. theta energy: -86.253
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -1083.706711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.706711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.359833 (E_RNA)
where:
Base-Base interactions energy: -759.404
where: short stacking energy: -320.949
Base-Backbone interact. energy: -0.241
local terms energy: -325.715102
where:
bonds (distance) C4'-P energy: -48.727
bonds (distance) P-C4' energy: -62.854
flat angles C4'-P-C4' energy: -74.925
flat angles P-C4'-P energy: -48.365
tors. eta vs tors. theta energy: -90.844
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: 8, replica: 4
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -998.362499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.362499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.672067 (E_RNA)
where:
Base-Base interactions energy: -718.682
where: short stacking energy: -287.143
Base-Backbone interact. energy: 3.053
local terms energy: -284.042322
where:
bonds (distance) C4'-P energy: -41.903
bonds (distance) P-C4' energy: -59.396
flat angles C4'-P-C4' energy: -76.955
flat angles P-C4'-P energy: -38.997
tors. eta vs tors. theta energy: -66.791
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -1012.205275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.205275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.000545 (E_RNA)
where:
Base-Base interactions energy: -732.713
where: short stacking energy: -297.776
Base-Backbone interact. energy: -0.150
local terms energy: -282.137735
where:
bonds (distance) C4'-P energy: -54.539
bonds (distance) P-C4' energy: -44.973
flat angles C4'-P-C4' energy: -56.290
flat angles P-C4'-P energy: -40.837
tors. eta vs tors. theta energy: -85.499
Dist. restrs. and SS energy: 2.795 (S_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: 116
Temperature: 1.350000
Total energy: -944.097129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.097129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.404939 (E_RNA)
where:
Base-Base interactions energy: -673.430
where: short stacking energy: -262.750
Base-Backbone interact. energy: 1.610
local terms energy: -274.585251
where:
bonds (distance) C4'-P energy: -53.660
bonds (distance) P-C4' energy: -55.505
flat angles C4'-P-C4' energy: -53.348
flat angles P-C4'-P energy: -42.648
tors. eta vs tors. theta energy: -69.423
Dist. restrs. and SS energy: 2.308 (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: 7
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1318.828440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.828440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.344958 (E_RNA)
where:
Base-Base interactions energy: -937.267
where: short stacking energy: -381.150
Base-Backbone interact. energy: -1.303
local terms energy: -380.774988
where:
bonds (distance) C4'-P energy: -65.990
bonds (distance) P-C4' energy: -67.916
flat angles C4'-P-C4' energy: -75.256
flat angles P-C4'-P energy: -61.120
tors. eta vs tors. theta energy: -110.492
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: 2, replica: 9
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -1251.788258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.788258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.316530 (E_RNA)
where:
Base-Base interactions energy: -882.212
where: short stacking energy: -376.245
Base-Backbone interact. energy: -1.169
local terms energy: -368.935359
where:
bonds (distance) C4'-P energy: -66.406
bonds (distance) P-C4' energy: -69.132
flat angles C4'-P-C4' energy: -82.187
flat angles P-C4'-P energy: -46.000
tors. eta vs tors. theta energy: -105.211
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: 3, replica: 8
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -1163.356952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.356952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.648119 (E_RNA)
where:
Base-Base interactions energy: -792.284
where: short stacking energy: -336.249
Base-Backbone interact. energy: -0.645
local terms energy: -371.718733
where:
bonds (distance) C4'-P energy: -72.235
bonds (distance) P-C4' energy: -70.942
flat angles C4'-P-C4' energy: -75.488
flat angles P-C4'-P energy: -50.404
tors. eta vs tors. theta energy: -102.651
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: 4, replica: 5
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -1207.680730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.680730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.229424 (E_RNA)
where:
Base-Base interactions energy: -846.083
where: short stacking energy: -362.317
Base-Backbone interact. energy: 0.259
local terms energy: -362.405296
where:
bonds (distance) C4'-P energy: -52.175
bonds (distance) P-C4' energy: -72.717
flat angles C4'-P-C4' energy: -81.118
flat angles P-C4'-P energy: -53.463
tors. eta vs tors. theta energy: -102.932
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: 1
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -1128.957211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.957211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.353393 (E_RNA)
where:
Base-Base interactions energy: -795.736
where: short stacking energy: -336.086
Base-Backbone interact. energy: -0.091
local terms energy: -334.526530
where:
bonds (distance) C4'-P energy: -57.085
bonds (distance) P-C4' energy: -73.201
flat angles C4'-P-C4' energy: -68.417
flat angles P-C4'-P energy: -42.546
tors. eta vs tors. theta energy: -93.278
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -1093.433047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.433047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.085582 (E_RNA)
where:
Base-Base interactions energy: -766.809
where: short stacking energy: -316.628
Base-Backbone interact. energy: 0.013
local terms energy: -328.288795
where:
bonds (distance) C4'-P energy: -63.741
bonds (distance) P-C4' energy: -61.458
flat angles C4'-P-C4' energy: -76.450
flat angles P-C4'-P energy: -37.054
tors. eta vs tors. theta energy: -89.586
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: 7, replica: 6
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -1096.820801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.820801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.851226 (E_RNA)
where:
Base-Base interactions energy: -762.772
where: short stacking energy: -313.137
Base-Backbone interact. energy: -0.899
local terms energy: -334.179855
where:
bonds (distance) C4'-P energy: -57.265
bonds (distance) P-C4' energy: -73.157
flat angles C4'-P-C4' energy: -70.662
flat angles P-C4'-P energy: -49.387
tors. eta vs tors. theta energy: -83.708
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: 8, replica: 3
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -1003.547276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.547276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.490504 (E_RNA)
where:
Base-Base interactions energy: -717.938
where: short stacking energy: -290.617
Base-Backbone interact. energy: 2.124
local terms energy: -289.240418
where:
bonds (distance) C4'-P energy: -55.963
bonds (distance) P-C4' energy: -60.960
flat angles C4'-P-C4' energy: -68.460
flat angles P-C4'-P energy: -35.440
tors. eta vs tors. theta energy: -68.418
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -993.672907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.672907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.580185 (E_RNA)
where:
Base-Base interactions energy: -712.824
where: short stacking energy: -278.711
Base-Backbone interact. energy: 1.605
local terms energy: -284.621608
where:
bonds (distance) C4'-P energy: -46.004
bonds (distance) P-C4' energy: -62.896
flat angles C4'-P-C4' energy: -68.471
flat angles P-C4'-P energy: -31.212
tors. eta vs tors. theta energy: -76.039
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -910.077339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.077339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.111065 (E_RNA)
where:
Base-Base interactions energy: -629.745
where: short stacking energy: -248.003
Base-Backbone interact. energy: 0.753
local terms energy: -286.119249
where:
bonds (distance) C4'-P energy: -52.253
bonds (distance) P-C4' energy: -63.019
flat angles C4'-P-C4' energy: -54.506
flat angles P-C4'-P energy: -40.800
tors. eta vs tors. theta energy: -75.542
Dist. restrs. and SS energy: 5.034 (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: 7
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1322.094791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.094791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.702985 (E_RNA)
where:
Base-Base interactions energy: -925.560
where: short stacking energy: -378.792
Base-Backbone interact. energy: -1.719
local terms energy: -396.423994
where:
bonds (distance) C4'-P energy: -71.684
bonds (distance) P-C4' energy: -72.202
flat angles C4'-P-C4' energy: -81.373
flat angles P-C4'-P energy: -54.465
tors. eta vs tors. theta energy: -116.701
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: 2, replica: 9
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -1280.510114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.510114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.042333 (E_RNA)
where:
Base-Base interactions energy: -898.200
where: short stacking energy: -382.276
Base-Backbone interact. energy: -0.353
local terms energy: -382.489954
where:
bonds (distance) C4'-P energy: -70.771
bonds (distance) P-C4' energy: -64.872
flat angles C4'-P-C4' energy: -73.002
flat angles P-C4'-P energy: -61.838
tors. eta vs tors. theta energy: -112.006
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: 5
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -1262.614905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.614905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.998494 (E_RNA)
where:
Base-Base interactions energy: -893.221
where: short stacking energy: -379.775
Base-Backbone interact. energy: 0.304
local terms energy: -371.081043
where:
bonds (distance) C4'-P energy: -68.870
bonds (distance) P-C4' energy: -64.051
flat angles C4'-P-C4' energy: -79.995
flat angles P-C4'-P energy: -48.810
tors. eta vs tors. theta energy: -109.356
Dist. restrs. and SS energy: 1.384 (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: 8
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -1149.663875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.663875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.693986 (E_RNA)
where:
Base-Base interactions energy: -813.024
where: short stacking energy: -341.629
Base-Backbone interact. energy: 0.480
local terms energy: -338.149384
where:
bonds (distance) C4'-P energy: -62.463
bonds (distance) P-C4' energy: -55.505
flat angles C4'-P-C4' energy: -78.903
flat angles P-C4'-P energy: -55.581
tors. eta vs tors. theta energy: -85.697
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: 1
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -1150.959378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.959378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.855444 (E_RNA)
where:
Base-Base interactions energy: -825.462
where: short stacking energy: -341.028
Base-Backbone interact. energy: -3.244
local terms energy: -323.149636
where:
bonds (distance) C4'-P energy: -70.122
bonds (distance) P-C4' energy: -56.115
flat angles C4'-P-C4' energy: -54.136
flat angles P-C4'-P energy: -42.969
tors. eta vs tors. theta energy: -99.808
Dist. restrs. and SS energy: 0.896 (S_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: 118
Temperature: 1.150000
Total energy: -1106.428902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.428902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.480692 (E_RNA)
where:
Base-Base interactions energy: -786.848
where: short stacking energy: -327.360
Base-Backbone interact. energy: 4.119
local terms energy: -324.751832
where:
bonds (distance) C4'-P energy: -65.802
bonds (distance) P-C4' energy: -48.568
flat angles C4'-P-C4' energy: -74.100
flat angles P-C4'-P energy: -43.958
tors. eta vs tors. theta energy: -92.324
Dist. restrs. and SS energy: 1.052 (S_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: 118
Temperature: 1.200000
Total energy: -1100.258979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.258979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.850802 (E_RNA)
where:
Base-Base interactions energy: -767.131
where: short stacking energy: -324.543
Base-Backbone interact. energy: -0.634
local terms energy: -334.085781
where:
bonds (distance) C4'-P energy: -54.941
bonds (distance) P-C4' energy: -71.594
flat angles C4'-P-C4' energy: -64.098
flat angles P-C4'-P energy: -45.725
tors. eta vs tors. theta energy: -97.729
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: 8, replica: 3
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -1006.625252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.625252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.758906 (E_RNA)
where:
Base-Base interactions energy: -730.604
where: short stacking energy: -297.495
Base-Backbone interact. energy: 4.454
local terms energy: -281.608465
where:
bonds (distance) C4'-P energy: -46.540
bonds (distance) P-C4' energy: -54.230
flat angles C4'-P-C4' energy: -60.472
flat angles P-C4'-P energy: -47.630
tors. eta vs tors. theta energy: -72.736
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: 9, replica: 4
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -952.088802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.088802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.568510 (E_RNA)
where:
Base-Base interactions energy: -677.485
where: short stacking energy: -254.777
Base-Backbone interact. energy: -1.677
local terms energy: -278.407135
where:
bonds (distance) C4'-P energy: -52.506
bonds (distance) P-C4' energy: -57.103
flat angles C4'-P-C4' energy: -57.237
flat angles P-C4'-P energy: -44.578
tors. eta vs tors. theta energy: -66.982
Dist. restrs. and SS energy: 5.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -911.920902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.920902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.698421 (E_RNA)
where:
Base-Base interactions energy: -673.413
where: short stacking energy: -272.613
Base-Backbone interact. energy: 7.028
local terms energy: -247.313653
where:
bonds (distance) C4'-P energy: -33.861
bonds (distance) P-C4' energy: -46.930
flat angles C4'-P-C4' energy: -58.989
flat angles P-C4'-P energy: -42.428
tors. eta vs tors. theta energy: -65.106
Dist. restrs. and SS energy: 1.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -1328.514808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.514808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.809148 (E_RNA)
where:
Base-Base interactions energy: -931.614
where: short stacking energy: -382.561
Base-Backbone interact. energy: -0.135
local terms energy: -397.059721
where:
bonds (distance) C4'-P energy: -67.697
bonds (distance) P-C4' energy: -69.276
flat angles C4'-P-C4' energy: -81.958
flat angles P-C4'-P energy: -60.439
tors. eta vs tors. theta energy: -117.689
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -1268.981580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.981580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.551453 (E_RNA)
where:
Base-Base interactions energy: -891.571
where: short stacking energy: -375.183
Base-Backbone interact. energy: -0.159
local terms energy: -377.821759
where:
bonds (distance) C4'-P energy: -60.548
bonds (distance) P-C4' energy: -61.192
flat angles C4'-P-C4' energy: -82.311
flat angles P-C4'-P energy: -59.992
tors. eta vs tors. theta energy: -113.779
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: 9
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -1252.522835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.522835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.192513 (E_RNA)
where:
Base-Base interactions energy: -894.228
where: short stacking energy: -373.629
Base-Backbone interact. energy: 2.574
local terms energy: -361.538306
where:
bonds (distance) C4'-P energy: -59.591
bonds (distance) P-C4' energy: -71.008
flat angles C4'-P-C4' energy: -78.171
flat angles P-C4'-P energy: -45.942
tors. eta vs tors. theta energy: -106.826
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -1139.922328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.922328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.630130 (E_RNA)
where:
Base-Base interactions energy: -800.889
where: short stacking energy: -334.180
Base-Backbone interact. energy: -1.495
local terms energy: -339.246891
where:
bonds (distance) C4'-P energy: -60.976
bonds (distance) P-C4' energy: -62.012
flat angles C4'-P-C4' energy: -73.069
flat angles P-C4'-P energy: -52.017
tors. eta vs tors. theta energy: -91.173
Dist. restrs. and SS energy: 1.708 (S_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: 119
Temperature: 1.100000
Total energy: -1166.866196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.866196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.083709 (E_RNA)
where:
Base-Base interactions energy: -818.486
where: short stacking energy: -352.575
Base-Backbone interact. energy: -0.116
local terms energy: -349.481863
where:
bonds (distance) C4'-P energy: -64.598
bonds (distance) P-C4' energy: -57.428
flat angles C4'-P-C4' energy: -74.988
flat angles P-C4'-P energy: -54.533
tors. eta vs tors. theta energy: -97.935
Dist. restrs. and SS energy: 1.218 (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: 6
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -1118.932657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.932657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.917465 (E_RNA)
where:
Base-Base interactions energy: -794.451
where: short stacking energy: -338.462
Base-Backbone interact. energy: 0.088
local terms energy: -325.554146
where:
bonds (distance) C4'-P energy: -61.467
bonds (distance) P-C4' energy: -55.151
flat angles C4'-P-C4' energy: -69.764
flat angles P-C4'-P energy: -42.782
tors. eta vs tors. theta energy: -96.389
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: 7, replica: 10
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -1062.159044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.159044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.711008 (E_RNA)
where:
Base-Base interactions energy: -756.177
where: short stacking energy: -312.652
Base-Backbone interact. energy: -0.685
local terms energy: -305.848838
where:
bonds (distance) C4'-P energy: -44.431
bonds (distance) P-C4' energy: -59.108
flat angles C4'-P-C4' energy: -65.528
flat angles P-C4'-P energy: -49.114
tors. eta vs tors. theta energy: -87.667
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: 8, replica: 3
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -1018.316808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.316808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.176802 (E_RNA)
where:
Base-Base interactions energy: -718.449
where: short stacking energy: -299.924
Base-Backbone interact. energy: 4.500
local terms energy: -305.226930
where:
bonds (distance) C4'-P energy: -53.203
bonds (distance) P-C4' energy: -61.295
flat angles C4'-P-C4' energy: -63.127
flat angles P-C4'-P energy: -49.565
tors. eta vs tors. theta energy: -78.037
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: 9, replica: 4
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -944.076881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.076881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.054363 (E_RNA)
where:
Base-Base interactions energy: -678.000
where: short stacking energy: -284.471
Base-Backbone interact. energy: -0.768
local terms energy: -268.286044
where:
bonds (distance) C4'-P energy: -51.320
bonds (distance) P-C4' energy: -45.039
flat angles C4'-P-C4' energy: -60.565
flat angles P-C4'-P energy: -43.109
tors. eta vs tors. theta energy: -68.252
Dist. restrs. and SS energy: 2.977 (S_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: 119
Temperature: 1.350000
Total energy: -933.846852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.846852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.477853 (E_RNA)
where:
Base-Base interactions energy: -675.190
where: short stacking energy: -269.355
Base-Backbone interact. energy: 0.951
local terms energy: -262.239534
where:
bonds (distance) C4'-P energy: -57.632
bonds (distance) P-C4' energy: -44.432
flat angles C4'-P-C4' energy: -54.666
flat angles P-C4'-P energy: -42.125
tors. eta vs tors. theta energy: -63.385
Dist. restrs. and SS energy: 2.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1341.031823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.031823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.444827 (E_RNA)
where:
Base-Base interactions energy: -938.309
where: short stacking energy: -393.111
Base-Backbone interact. energy: -1.231
local terms energy: -401.904701
where:
bonds (distance) C4'-P energy: -61.378
bonds (distance) P-C4' energy: -72.913
flat angles C4'-P-C4' energy: -87.273
flat angles P-C4'-P energy: -59.976
tors. eta vs tors. theta energy: -120.365
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -1259.899985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.899985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.204781 (E_RNA)
where:
Base-Base interactions energy: -886.945
where: short stacking energy: -376.577
Base-Backbone interact. energy: -1.365
local terms energy: -372.894785
where:
bonds (distance) C4'-P energy: -64.780
bonds (distance) P-C4' energy: -66.958
flat angles C4'-P-C4' energy: -71.898
flat angles P-C4'-P energy: -56.550
tors. eta vs tors. theta energy: -112.710
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -1230.656072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.656072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.797588 (E_RNA)
where:
Base-Base interactions energy: -888.961
where: short stacking energy: -385.209
Base-Backbone interact. energy: -0.362
local terms energy: -342.474691
where:
bonds (distance) C4'-P energy: -49.560
bonds (distance) P-C4' energy: -58.249
flat angles C4'-P-C4' energy: -76.729
flat angles P-C4'-P energy: -49.221
tors. eta vs tors. theta energy: -108.716
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -1180.386781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.386781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.184180 (E_RNA)
where:
Base-Base interactions energy: -810.827
where: short stacking energy: -354.885
Base-Backbone interact. energy: -0.951
local terms energy: -369.406473
where:
bonds (distance) C4'-P energy: -66.373
bonds (distance) P-C4' energy: -65.284
flat angles C4'-P-C4' energy: -72.855
flat angles P-C4'-P energy: -52.788
tors. eta vs tors. theta energy: -112.107
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -1165.432118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.432118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.306759 (E_RNA)
where:
Base-Base interactions energy: -821.806
where: short stacking energy: -332.721
Base-Backbone interact. energy: 0.893
local terms energy: -345.392948
where:
bonds (distance) C4'-P energy: -71.996
bonds (distance) P-C4' energy: -57.671
flat angles C4'-P-C4' energy: -68.576
flat angles P-C4'-P energy: -46.041
tors. eta vs tors. theta energy: -101.109
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: 6, replica: 6
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -1140.149305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.149305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.887549 (E_RNA)
where:
Base-Base interactions energy: -809.767
where: short stacking energy: -329.915
Base-Backbone interact. energy: -0.291
local terms energy: -330.829469
where:
bonds (distance) C4'-P energy: -63.301
bonds (distance) P-C4' energy: -64.997
flat angles C4'-P-C4' energy: -72.366
flat angles P-C4'-P energy: -36.655
tors. eta vs tors. theta energy: -93.511
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: 7, replica: 10
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -1047.189178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.189178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.320096 (E_RNA)
where:
Base-Base interactions energy: -742.548
where: short stacking energy: -307.708
Base-Backbone interact. energy: -1.131
local terms energy: -304.640916
where:
bonds (distance) C4'-P energy: -58.863
bonds (distance) P-C4' energy: -61.694
flat angles C4'-P-C4' energy: -64.931
flat angles P-C4'-P energy: -32.410
tors. eta vs tors. theta energy: -86.744
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: 8, replica: 3
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -982.301484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.301484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.167041 (E_RNA)
where:
Base-Base interactions energy: -691.419
where: short stacking energy: -270.308
Base-Backbone interact. energy: 2.504
local terms energy: -294.252188
where:
bonds (distance) C4'-P energy: -63.923
bonds (distance) P-C4' energy: -62.635
flat angles C4'-P-C4' energy: -71.237
flat angles P-C4'-P energy: -35.397
tors. eta vs tors. theta energy: -61.060
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: 9, replica: 4
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -975.945941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.945941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.540616 (E_RNA)
where:
Base-Base interactions energy: -691.576
where: short stacking energy: -267.681
Base-Backbone interact. energy: -2.102
local terms energy: -284.862141
where:
bonds (distance) C4'-P energy: -57.941
bonds (distance) P-C4' energy: -63.768
flat angles C4'-P-C4' energy: -62.959
flat angles P-C4'-P energy: -33.626
tors. eta vs tors. theta energy: -66.568
Dist. restrs. and SS energy: 2.595 (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: 2
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -937.004049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.004049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.666774 (E_RNA)
where:
Base-Base interactions energy: -674.422
where: short stacking energy: -251.708
Base-Backbone interact. energy: -0.182
local terms energy: -264.063192
where:
bonds (distance) C4'-P energy: -54.666
bonds (distance) P-C4' energy: -42.787
flat angles C4'-P-C4' energy: -43.797
flat angles P-C4'-P energy: -55.472
tors. eta vs tors. theta energy: -67.342
Dist. restrs. and SS energy: 1.663 (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: 7
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1327.099491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.099491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.604412 (E_RNA)
where:
Base-Base interactions energy: -938.067
where: short stacking energy: -387.898
Base-Backbone interact. energy: -0.551
local terms energy: -388.985661
where:
bonds (distance) C4'-P energy: -64.468
bonds (distance) P-C4' energy: -71.160
flat angles C4'-P-C4' energy: -79.197
flat angles P-C4'-P energy: -58.214
tors. eta vs tors. theta energy: -115.948
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: 2, replica: 9
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -1280.907586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.907586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.723194 (E_RNA)
where:
Base-Base interactions energy: -904.179
where: short stacking energy: -368.724
Base-Backbone interact. energy: -1.856
local terms energy: -375.687772
where:
bonds (distance) C4'-P energy: -69.755
bonds (distance) P-C4' energy: -62.727
flat angles C4'-P-C4' energy: -80.446
flat angles P-C4'-P energy: -56.933
tors. eta vs tors. theta energy: -105.827
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: 3, replica: 5
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -1254.406086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.406086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.201375 (E_RNA)
where:
Base-Base interactions energy: -884.907
where: short stacking energy: -369.047
Base-Backbone interact. energy: -1.243
local terms energy: -369.051734
where:
bonds (distance) C4'-P energy: -67.225
bonds (distance) P-C4' energy: -66.571
flat angles C4'-P-C4' energy: -72.847
flat angles P-C4'-P energy: -51.090
tors. eta vs tors. theta energy: -111.319
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: 8
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -1166.271802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.271802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.002275 (E_RNA)
where:
Base-Base interactions energy: -816.645
where: short stacking energy: -340.537
Base-Backbone interact. energy: -0.282
local terms energy: -350.074429
where:
bonds (distance) C4'-P energy: -54.558
bonds (distance) P-C4' energy: -67.438
flat angles C4'-P-C4' energy: -77.389
flat angles P-C4'-P energy: -51.134
tors. eta vs tors. theta energy: -99.556
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: 121
Temperature: 1.100000
Total energy: -1153.638688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.638688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.370492 (E_RNA)
where:
Base-Base interactions energy: -827.221
where: short stacking energy: -349.137
Base-Backbone interact. energy: -0.707
local terms energy: -326.442163
where:
bonds (distance) C4'-P energy: -67.260
bonds (distance) P-C4' energy: -54.368
flat angles C4'-P-C4' energy: -68.634
flat angles P-C4'-P energy: -41.262
tors. eta vs tors. theta energy: -94.917
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: 6, replica: 6
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -1124.873408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.873408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.328615 (E_RNA)
where:
Base-Base interactions energy: -796.839
where: short stacking energy: -331.452
Base-Backbone interact. energy: 0.811
local terms energy: -329.300305
where:
bonds (distance) C4'-P energy: -53.740
bonds (distance) P-C4' energy: -61.670
flat angles C4'-P-C4' energy: -68.163
flat angles P-C4'-P energy: -50.379
tors. eta vs tors. theta energy: -95.349
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: 121
Temperature: 1.200000
Total energy: -1062.276003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.276003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.042732 (E_RNA)
where:
Base-Base interactions energy: -737.701
where: short stacking energy: -308.810
Base-Backbone interact. energy: -0.726
local terms energy: -324.616224
where:
bonds (distance) C4'-P energy: -66.151
bonds (distance) P-C4' energy: -51.061
flat angles C4'-P-C4' energy: -72.256
flat angles P-C4'-P energy: -46.195
tors. eta vs tors. theta energy: -88.953
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: 3
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -979.482347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.482347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.320146 (E_RNA)
where:
Base-Base interactions energy: -693.708
where: short stacking energy: -288.580
Base-Backbone interact. energy: 1.695
local terms energy: -289.307332
where:
bonds (distance) C4'-P energy: -56.436
bonds (distance) P-C4' energy: -55.255
flat angles C4'-P-C4' energy: -62.017
flat angles P-C4'-P energy: -46.282
tors. eta vs tors. theta energy: -69.317
Dist. restrs. and SS energy: 1.838 (S_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: 121
Temperature: 1.300000
Total energy: -999.258316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.258316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.374705 (E_RNA)
where:
Base-Base interactions energy: -720.334
where: short stacking energy: -277.199
Base-Backbone interact. energy: -1.543
local terms energy: -278.497756
where:
bonds (distance) C4'-P energy: -52.393
bonds (distance) P-C4' energy: -56.043
flat angles C4'-P-C4' energy: -64.326
flat angles P-C4'-P energy: -36.471
tors. eta vs tors. theta energy: -69.264
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: 10, replica: 2
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -932.462404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.462404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.383319 (E_RNA)
where:
Base-Base interactions energy: -675.192
where: short stacking energy: -272.075
Base-Backbone interact. energy: 1.139
local terms energy: -263.330338
where:
bonds (distance) C4'-P energy: -50.965
bonds (distance) P-C4' energy: -45.975
flat angles C4'-P-C4' energy: -66.883
flat angles P-C4'-P energy: -33.101
tors. eta vs tors. theta energy: -66.407
Dist. restrs. and SS energy: 4.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1325.414986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.414986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.297306 (E_RNA)
where:
Base-Base interactions energy: -934.091
where: short stacking energy: -386.155
Base-Backbone interact. energy: -0.474
local terms energy: -391.731854
where:
bonds (distance) C4'-P energy: -66.542
bonds (distance) P-C4' energy: -74.641
flat angles C4'-P-C4' energy: -78.485
flat angles P-C4'-P energy: -55.032
tors. eta vs tors. theta energy: -117.031
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: 2, replica: 9
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -1277.856136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.856136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.918747 (E_RNA)
where:
Base-Base interactions energy: -905.313
where: short stacking energy: -375.898
Base-Backbone interact. energy: 1.464
local terms energy: -375.069790
where:
bonds (distance) C4'-P energy: -62.210
bonds (distance) P-C4' energy: -73.624
flat angles C4'-P-C4' energy: -78.902
flat angles P-C4'-P energy: -54.720
tors. eta vs tors. theta energy: -105.614
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: 122
Temperature: 1.000000
Total energy: -1251.460695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.460695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.372629 (E_RNA)
where:
Base-Base interactions energy: -884.612
where: short stacking energy: -364.590
Base-Backbone interact. energy: -0.256
local terms energy: -367.505209
where:
bonds (distance) C4'-P energy: -57.978
bonds (distance) P-C4' energy: -69.023
flat angles C4'-P-C4' energy: -79.799
flat angles P-C4'-P energy: -53.829
tors. eta vs tors. theta energy: -106.877
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: 8
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -1168.940651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.940651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.481173 (E_RNA)
where:
Base-Base interactions energy: -816.360
where: short stacking energy: -366.890
Base-Backbone interact. energy: -3.135
local terms energy: -350.985561
where:
bonds (distance) C4'-P energy: -58.574
bonds (distance) P-C4' energy: -65.932
flat angles C4'-P-C4' energy: -69.618
flat angles P-C4'-P energy: -51.351
tors. eta vs tors. theta energy: -105.511
Dist. restrs. and SS energy: 1.541 (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: 122
Temperature: 1.100000
Total energy: -1170.741229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.741229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.531357 (E_RNA)
where:
Base-Base interactions energy: -830.916
where: short stacking energy: -372.638
Base-Backbone interact. energy: -1.066
local terms energy: -339.548976
where:
bonds (distance) C4'-P energy: -51.395
bonds (distance) P-C4' energy: -56.143
flat angles C4'-P-C4' energy: -75.621
flat angles P-C4'-P energy: -50.987
tors. eta vs tors. theta energy: -105.403
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: 6, replica: 6
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -1099.176764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.176764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.688800 (E_RNA)
where:
Base-Base interactions energy: -787.070
where: short stacking energy: -347.095
Base-Backbone interact. energy: 2.800
local terms energy: -315.419343
where:
bonds (distance) C4'-P energy: -52.498
bonds (distance) P-C4' energy: -51.884
flat angles C4'-P-C4' energy: -65.322
flat angles P-C4'-P energy: -43.872
tors. eta vs tors. theta energy: -101.844
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: 10
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -1070.119736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.119736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.598758 (E_RNA)
where:
Base-Base interactions energy: -763.106
where: short stacking energy: -317.842
Base-Backbone interact. energy: -1.460
local terms energy: -307.032422
where:
bonds (distance) C4'-P energy: -41.189
bonds (distance) P-C4' energy: -56.023
flat angles C4'-P-C4' energy: -75.438
flat angles P-C4'-P energy: -48.913
tors. eta vs tors. theta energy: -85.470
Dist. restrs. and SS energy: 1.479 (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: 3
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -969.506768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.506768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.645528 (E_RNA)
where:
Base-Base interactions energy: -669.634
where: short stacking energy: -269.518
Base-Backbone interact. energy: 2.715
local terms energy: -303.727056
where:
bonds (distance) C4'-P energy: -55.180
bonds (distance) P-C4' energy: -66.568
flat angles C4'-P-C4' energy: -64.120
flat angles P-C4'-P energy: -48.257
tors. eta vs tors. theta energy: -69.602
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -984.582303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.582303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.118103 (E_RNA)
where:
Base-Base interactions energy: -688.907
where: short stacking energy: -289.148
Base-Backbone interact. energy: -0.879
local terms energy: -296.332226
where:
bonds (distance) C4'-P energy: -58.539
bonds (distance) P-C4' energy: -53.715
flat angles C4'-P-C4' energy: -71.821
flat angles P-C4'-P energy: -41.890
tors. eta vs tors. theta energy: -70.367
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: 10, replica: 4
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -925.577322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.577322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.657437 (E_RNA)
where:
Base-Base interactions energy: -682.816
where: short stacking energy: -270.106
Base-Backbone interact. energy: 2.873
local terms energy: -249.714696
where:
bonds (distance) C4'-P energy: -44.503
bonds (distance) P-C4' energy: -54.051
flat angles C4'-P-C4' energy: -55.030
flat angles P-C4'-P energy: -26.392
tors. eta vs tors. theta energy: -69.739
Dist. restrs. and SS energy: 4.080 (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: 7
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -1345.412954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.412954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.726096 (E_RNA)
where:
Base-Base interactions energy: -953.143
where: short stacking energy: -390.147
Base-Backbone interact. energy: -0.819
local terms energy: -391.764189
where:
bonds (distance) C4'-P energy: -74.258
bonds (distance) P-C4' energy: -65.489
flat angles C4'-P-C4' energy: -78.049
flat angles P-C4'-P energy: -55.488
tors. eta vs tors. theta energy: -118.480
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -1273.536447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.536447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.139056 (E_RNA)
where:
Base-Base interactions energy: -887.889
where: short stacking energy: -382.500
Base-Backbone interact. energy: -0.273
local terms energy: -385.977174
where:
bonds (distance) C4'-P energy: -64.375
bonds (distance) P-C4' energy: -69.353
flat angles C4'-P-C4' energy: -72.173
flat angles P-C4'-P energy: -60.368
tors. eta vs tors. theta energy: -119.708
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: 9
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -1265.532886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.532886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.983779 (E_RNA)
where:
Base-Base interactions energy: -908.432
where: short stacking energy: -385.667
Base-Backbone interact. energy: 0.026
local terms energy: -358.577735
where:
bonds (distance) C4'-P energy: -72.179
bonds (distance) P-C4' energy: -61.543
flat angles C4'-P-C4' energy: -72.143
flat angles P-C4'-P energy: -49.069
tors. eta vs tors. theta energy: -103.644
Dist. restrs. and SS energy: 1.451 (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: 123
Temperature: 1.050000
Total energy: -1185.286989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.286989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.995734 (E_RNA)
where:
Base-Base interactions energy: -827.921
where: short stacking energy: -341.678
Base-Backbone interact. energy: 0.108
local terms energy: -358.183118
where:
bonds (distance) C4'-P energy: -62.754
bonds (distance) P-C4' energy: -66.896
flat angles C4'-P-C4' energy: -76.199
flat angles P-C4'-P energy: -51.067
tors. eta vs tors. theta energy: -101.268
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -1133.101820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.101820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.133625 (E_RNA)
where:
Base-Base interactions energy: -808.801
where: short stacking energy: -334.308
Base-Backbone interact. energy: -0.864
local terms energy: -324.468785
where:
bonds (distance) C4'-P energy: -61.327
bonds (distance) P-C4' energy: -55.190
flat angles C4'-P-C4' energy: -68.479
flat angles P-C4'-P energy: -49.152
tors. eta vs tors. theta energy: -90.321
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: 6, replica: 6
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -1117.417351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.417351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.781121 (E_RNA)
where:
Base-Base interactions energy: -774.867
where: short stacking energy: -331.930
Base-Backbone interact. energy: 0.942
local terms energy: -345.856122
where:
bonds (distance) C4'-P energy: -63.702
bonds (distance) P-C4' energy: -60.034
flat angles C4'-P-C4' energy: -74.131
flat angles P-C4'-P energy: -49.557
tors. eta vs tors. theta energy: -98.432
Dist. restrs. and SS energy: 2.364 (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: 10
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -1058.250330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.250330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.443959 (E_RNA)
where:
Base-Base interactions energy: -734.294
where: short stacking energy: -316.309
Base-Backbone interact. energy: 1.489
local terms energy: -326.639057
where:
bonds (distance) C4'-P energy: -58.327
bonds (distance) P-C4' energy: -57.448
flat angles C4'-P-C4' energy: -69.709
flat angles P-C4'-P energy: -55.681
tors. eta vs tors. theta energy: -85.474
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -1007.668347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.668347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.652504 (E_RNA)
where:
Base-Base interactions energy: -697.796
where: short stacking energy: -292.505
Base-Backbone interact. energy: -1.506
local terms energy: -312.350581
where:
bonds (distance) C4'-P energy: -59.461
bonds (distance) P-C4' energy: -69.745
flat angles C4'-P-C4' energy: -64.262
flat angles P-C4'-P energy: -46.201
tors. eta vs tors. theta energy: -72.682
Dist. restrs. and SS energy: 3.984 (S_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: 123
Temperature: 1.300000
Total energy: -963.508983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.508983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.481898 (E_RNA)
where:
Base-Base interactions energy: -689.661
where: short stacking energy: -273.181
Base-Backbone interact. energy: -1.600
local terms energy: -280.221384
where:
bonds (distance) C4'-P energy: -44.487
bonds (distance) P-C4' energy: -53.891
flat angles C4'-P-C4' energy: -73.436
flat angles P-C4'-P energy: -43.873
tors. eta vs tors. theta energy: -64.534
Dist. restrs. and SS energy: 7.973 (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: 4
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -938.163360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.163360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.413623 (E_RNA)
where:
Base-Base interactions energy: -657.991
where: short stacking energy: -268.716
Base-Backbone interact. energy: 4.944
local terms energy: -286.366613
where:
bonds (distance) C4'-P energy: -49.224
bonds (distance) P-C4' energy: -61.413
flat angles C4'-P-C4' energy: -60.894
flat angles P-C4'-P energy: -42.628
tors. eta vs tors. theta energy: -72.208
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1347.004257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.004257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.974338 (E_RNA)
where:
Base-Base interactions energy: -954.018
where: short stacking energy: -396.052
Base-Backbone interact. energy: -1.378
local terms energy: -392.577853
where:
bonds (distance) C4'-P energy: -67.655
bonds (distance) P-C4' energy: -69.993
flat angles C4'-P-C4' energy: -79.768
flat angles P-C4'-P energy: -54.200
tors. eta vs tors. theta energy: -120.962
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: 2, replica: 5
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -1271.855021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.855021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.384662 (E_RNA)
where:
Base-Base interactions energy: -906.704
where: short stacking energy: -392.160
Base-Backbone interact. energy: 0.170
local terms energy: -365.850729
where:
bonds (distance) C4'-P energy: -57.608
bonds (distance) P-C4' energy: -61.448
flat angles C4'-P-C4' energy: -75.721
flat angles P-C4'-P energy: -57.461
tors. eta vs tors. theta energy: -113.612
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: 9
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -1258.007080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.007080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.416393 (E_RNA)
where:
Base-Base interactions energy: -880.924
where: short stacking energy: -375.331
Base-Backbone interact. energy: 0.875
local terms energy: -379.368110
where:
bonds (distance) C4'-P energy: -66.743
bonds (distance) P-C4' energy: -65.122
flat angles C4'-P-C4' energy: -80.965
flat angles P-C4'-P energy: -50.667
tors. eta vs tors. theta energy: -115.872
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -1194.825454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.825454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.590979 (E_RNA)
where:
Base-Base interactions energy: -853.274
where: short stacking energy: -366.881
Base-Backbone interact. energy: -0.334
local terms energy: -341.982650
where:
bonds (distance) C4'-P energy: -52.019
bonds (distance) P-C4' energy: -58.928
flat angles C4'-P-C4' energy: -75.585
flat angles P-C4'-P energy: -52.282
tors. eta vs tors. theta energy: -103.168
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: 5, replica: 6
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -1151.546134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.546134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.834267 (E_RNA)
where:
Base-Base interactions energy: -806.859
where: short stacking energy: -349.871
Base-Backbone interact. energy: -0.111
local terms energy: -345.864150
where:
bonds (distance) C4'-P energy: -61.103
bonds (distance) P-C4' energy: -71.583
flat angles C4'-P-C4' energy: -69.076
flat angles P-C4'-P energy: -45.076
tors. eta vs tors. theta energy: -99.027
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -1098.836922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.836922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.065656 (E_RNA)
where:
Base-Base interactions energy: -778.721
where: short stacking energy: -334.619
Base-Backbone interact. energy: -0.985
local terms energy: -320.359008
where:
bonds (distance) C4'-P energy: -41.295
bonds (distance) P-C4' energy: -63.411
flat angles C4'-P-C4' energy: -71.152
flat angles P-C4'-P energy: -46.642
tors. eta vs tors. theta energy: -97.859
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -1054.678571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.678571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.541195 (E_RNA)
where:
Base-Base interactions energy: -749.593
where: short stacking energy: -326.129
Base-Backbone interact. energy: 2.824
local terms energy: -308.771993
where:
bonds (distance) C4'-P energy: -59.465
bonds (distance) P-C4' energy: -48.691
flat angles C4'-P-C4' energy: -63.017
flat angles P-C4'-P energy: -45.116
tors. eta vs tors. theta energy: -92.484
Dist. restrs. and SS energy: 0.863 (S_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: 124
Temperature: 1.250000
Total energy: -1045.848633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.848633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.304898 (E_RNA)
where:
Base-Base interactions energy: -752.417
where: short stacking energy: -331.933
Base-Backbone interact. energy: -0.657
local terms energy: -293.230996
where:
bonds (distance) C4'-P energy: -49.073
bonds (distance) P-C4' energy: -52.208
flat angles C4'-P-C4' energy: -61.904
flat angles P-C4'-P energy: -38.866
tors. eta vs tors. theta energy: -91.180
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: 124
Temperature: 1.300000
Total energy: -959.167570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.167570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.844917 (E_RNA)
where:
Base-Base interactions energy: -671.222
where: short stacking energy: -280.890
Base-Backbone interact. energy: -0.147
local terms energy: -292.475772
where:
bonds (distance) C4'-P energy: -56.430
bonds (distance) P-C4' energy: -51.270
flat angles C4'-P-C4' energy: -73.644
flat angles P-C4'-P energy: -43.633
tors. eta vs tors. theta energy: -67.500
Dist. restrs. and SS energy: 4.677 (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: 124
Temperature: 1.350000
Total energy: -941.536568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.536568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.329160 (E_RNA)
where:
Base-Base interactions energy: -663.440
where: short stacking energy: -283.927
Base-Backbone interact. energy: 0.669
local terms energy: -280.558194
where:
bonds (distance) C4'-P energy: -62.416
bonds (distance) P-C4' energy: -51.393
flat angles C4'-P-C4' energy: -59.792
flat angles P-C4'-P energy: -38.132
tors. eta vs tors. theta energy: -68.826
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1339.766454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.766454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.521743 (E_RNA)
where:
Base-Base interactions energy: -958.265
where: short stacking energy: -388.238
Base-Backbone interact. energy: -2.133
local terms energy: -380.123660
where:
bonds (distance) C4'-P energy: -60.682
bonds (distance) P-C4' energy: -71.269
flat angles C4'-P-C4' energy: -74.813
flat angles P-C4'-P energy: -54.195
tors. eta vs tors. theta energy: -119.165
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: 2, replica: 5
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -1268.314287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.314287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.473371 (E_RNA)
where:
Base-Base interactions energy: -886.523
where: short stacking energy: -354.533
Base-Backbone interact. energy: -0.639
local terms energy: -382.310894
where:
bonds (distance) C4'-P energy: -68.652
bonds (distance) P-C4' energy: -69.197
flat angles C4'-P-C4' energy: -80.905
flat angles P-C4'-P energy: -52.386
tors. eta vs tors. theta energy: -111.172
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: 3, replica: 9
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -1237.682407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.682407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.426372 (E_RNA)
where:
Base-Base interactions energy: -880.008
where: short stacking energy: -368.938
Base-Backbone interact. energy: -1.738
local terms energy: -356.680103
where:
bonds (distance) C4'-P energy: -63.594
bonds (distance) P-C4' energy: -69.661
flat angles C4'-P-C4' energy: -66.821
flat angles P-C4'-P energy: -54.193
tors. eta vs tors. theta energy: -102.410
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: 1
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -1194.949989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.949989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.617330 (E_RNA)
where:
Base-Base interactions energy: -857.308
where: short stacking energy: -355.457
Base-Backbone interact. energy: -0.910
local terms energy: -338.400096
where:
bonds (distance) C4'-P energy: -54.152
bonds (distance) P-C4' energy: -57.033
flat angles C4'-P-C4' energy: -66.452
flat angles P-C4'-P energy: -51.333
tors. eta vs tors. theta energy: -109.429
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: 5, replica: 6
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -1159.897447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.897447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.832272 (E_RNA)
where:
Base-Base interactions energy: -823.258
where: short stacking energy: -343.640
Base-Backbone interact. energy: -0.655
local terms energy: -336.919247
where:
bonds (distance) C4'-P energy: -57.691
bonds (distance) P-C4' energy: -60.367
flat angles C4'-P-C4' energy: -71.101
flat angles P-C4'-P energy: -46.347
tors. eta vs tors. theta energy: -101.413
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -1102.917324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.917324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.171863 (E_RNA)
where:
Base-Base interactions energy: -775.655
where: short stacking energy: -318.237
Base-Backbone interact. energy: -0.433
local terms energy: -328.083542
where:
bonds (distance) C4'-P energy: -64.841
bonds (distance) P-C4' energy: -56.939
flat angles C4'-P-C4' energy: -59.814
flat angles P-C4'-P energy: -52.238
tors. eta vs tors. theta energy: -94.252
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: 7, replica: 3
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -1023.187166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.187166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.364449 (E_RNA)
where:
Base-Base interactions energy: -739.089
where: short stacking energy: -289.757
Base-Backbone interact. energy: -1.599
local terms energy: -283.676956
where:
bonds (distance) C4'-P energy: -49.853
bonds (distance) P-C4' energy: -60.066
flat angles C4'-P-C4' energy: -63.220
flat angles P-C4'-P energy: -41.805
tors. eta vs tors. theta energy: -68.733
Dist. restrs. and SS energy: 1.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -1028.009783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.009783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.345585 (E_RNA)
where:
Base-Base interactions energy: -735.862
where: short stacking energy: -305.849
Base-Backbone interact. energy: -1.485
local terms energy: -291.998919
where:
bonds (distance) C4'-P energy: -52.801
bonds (distance) P-C4' energy: -56.285
flat angles C4'-P-C4' energy: -54.943
flat angles P-C4'-P energy: -41.457
tors. eta vs tors. theta energy: -86.512
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: 9, replica: 2
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -974.399567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.399567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.700462 (E_RNA)
where:
Base-Base interactions energy: -689.304
where: short stacking energy: -280.719
Base-Backbone interact. energy: 0.097
local terms energy: -287.492833
where:
bonds (distance) C4'-P energy: -49.504
bonds (distance) P-C4' energy: -57.923
flat angles C4'-P-C4' energy: -65.738
flat angles P-C4'-P energy: -43.300
tors. eta vs tors. theta energy: -71.027
Dist. restrs. and SS energy: 2.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -960.437062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.437062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.104441 (E_RNA)
where:
Base-Base interactions energy: -676.904
where: short stacking energy: -266.936
Base-Backbone interact. energy: -2.201
local terms energy: -283.999553
where:
bonds (distance) C4'-P energy: -49.304
bonds (distance) P-C4' energy: -51.718
flat angles C4'-P-C4' energy: -62.981
flat angles P-C4'-P energy: -43.892
tors. eta vs tors. theta energy: -76.105
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: 7
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1340.303975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.303975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.506170 (E_RNA)
where:
Base-Base interactions energy: -952.071
where: short stacking energy: -395.723
Base-Backbone interact. energy: -0.962
local terms energy: -388.473353
where:
bonds (distance) C4'-P energy: -65.463
bonds (distance) P-C4' energy: -59.761
flat angles C4'-P-C4' energy: -83.302
flat angles P-C4'-P energy: -63.748
tors. eta vs tors. theta energy: -116.199
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: 2, replica: 5
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -1265.482470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.482470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.303615 (E_RNA)
where:
Base-Base interactions energy: -901.977
where: short stacking energy: -372.219
Base-Backbone interact. energy: -1.681
local terms energy: -362.646178
where:
bonds (distance) C4'-P energy: -63.116
bonds (distance) P-C4' energy: -61.208
flat angles C4'-P-C4' energy: -81.197
flat angles P-C4'-P energy: -49.769
tors. eta vs tors. theta energy: -107.356
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: 3, replica: 9
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -1275.853371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.853371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.919784 (E_RNA)
where:
Base-Base interactions energy: -908.812
where: short stacking energy: -366.372
Base-Backbone interact. energy: -1.331
local terms energy: -365.776143
where:
bonds (distance) C4'-P energy: -56.750
bonds (distance) P-C4' energy: -72.698
flat angles C4'-P-C4' energy: -74.170
flat angles P-C4'-P energy: -53.036
tors. eta vs tors. theta energy: -109.122
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -1202.399300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.399300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.412183 (E_RNA)
where:
Base-Base interactions energy: -859.162
where: short stacking energy: -365.509
Base-Backbone interact. energy: -0.868
local terms energy: -343.382901
where:
bonds (distance) C4'-P energy: -57.941
bonds (distance) P-C4' energy: -60.172
flat angles C4'-P-C4' energy: -74.887
flat angles P-C4'-P energy: -45.542
tors. eta vs tors. theta energy: -104.840
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: 5, replica: 6
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -1129.167057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.167057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.552036 (E_RNA)
where:
Base-Base interactions energy: -788.453
where: short stacking energy: -331.557
Base-Backbone interact. energy: -1.581
local terms energy: -340.517576
where:
bonds (distance) C4'-P energy: -64.764
bonds (distance) P-C4' energy: -63.705
flat angles C4'-P-C4' energy: -70.226
flat angles P-C4'-P energy: -44.543
tors. eta vs tors. theta energy: -97.280
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -1124.216004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.216004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.828511 (E_RNA)
where:
Base-Base interactions energy: -782.868
where: short stacking energy: -319.739
Base-Backbone interact. energy: -0.845
local terms energy: -341.115955
where:
bonds (distance) C4'-P energy: -57.895
bonds (distance) P-C4' energy: -64.330
flat angles C4'-P-C4' energy: -75.043
flat angles P-C4'-P energy: -42.388
tors. eta vs tors. theta energy: -101.460
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: 7, replica: 10
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -1050.428732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.428732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.889337 (E_RNA)
where:
Base-Base interactions energy: -736.906
where: short stacking energy: -293.218
Base-Backbone interact. energy: -1.843
local terms energy: -312.140337
where:
bonds (distance) C4'-P energy: -68.811
bonds (distance) P-C4' energy: -48.828
flat angles C4'-P-C4' energy: -65.369
flat angles P-C4'-P energy: -47.914
tors. eta vs tors. theta energy: -81.219
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -989.300645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.300645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.821313 (E_RNA)
where:
Base-Base interactions energy: -709.139
where: short stacking energy: -285.967
Base-Backbone interact. energy: 0.032
local terms energy: -281.713507
where:
bonds (distance) C4'-P energy: -41.740
bonds (distance) P-C4' energy: -52.134
flat angles C4'-P-C4' energy: -67.726
flat angles P-C4'-P energy: -46.707
tors. eta vs tors. theta energy: -73.407
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -991.031509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.031509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.013338 (E_RNA)
where:
Base-Base interactions energy: -704.834
where: short stacking energy: -294.280
Base-Backbone interact. energy: -0.815
local terms energy: -286.364686
where:
bonds (distance) C4'-P energy: -44.637
bonds (distance) P-C4' energy: -52.095
flat angles C4'-P-C4' energy: -65.297
flat angles P-C4'-P energy: -42.393
tors. eta vs tors. theta energy: -81.942
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -940.337286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.337286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.408200 (E_RNA)
where:
Base-Base interactions energy: -679.030
where: short stacking energy: -280.593
Base-Backbone interact. energy: -3.326
local terms energy: -261.051577
where:
bonds (distance) C4'-P energy: -58.899
bonds (distance) P-C4' energy: -38.148
flat angles C4'-P-C4' energy: -60.313
flat angles P-C4'-P energy: -27.830
tors. eta vs tors. theta energy: -75.863
Dist. restrs. and SS energy: 3.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1332.287760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.287760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.213794 (E_RNA)
where:
Base-Base interactions energy: -939.235
where: short stacking energy: -396.385
Base-Backbone interact. energy: -1.614
local terms energy: -392.365440
where:
bonds (distance) C4'-P energy: -69.348
bonds (distance) P-C4' energy: -63.363
flat angles C4'-P-C4' energy: -86.290
flat angles P-C4'-P energy: -53.642
tors. eta vs tors. theta energy: -119.722
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: 5
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -1278.235589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.235589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.145499 (E_RNA)
where:
Base-Base interactions energy: -911.686
where: short stacking energy: -386.863
Base-Backbone interact. energy: -0.440
local terms energy: -367.019333
where:
bonds (distance) C4'-P energy: -61.368
bonds (distance) P-C4' energy: -53.575
flat angles C4'-P-C4' energy: -78.252
flat angles P-C4'-P energy: -55.748
tors. eta vs tors. theta energy: -118.077
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: 3, replica: 9
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -1270.671308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.671308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.142743 (E_RNA)
where:
Base-Base interactions energy: -911.950
where: short stacking energy: -378.693
Base-Backbone interact. energy: -1.421
local terms energy: -358.771032
where:
bonds (distance) C4'-P energy: -66.042
bonds (distance) P-C4' energy: -63.441
flat angles C4'-P-C4' energy: -73.264
flat angles P-C4'-P energy: -49.247
tors. eta vs tors. theta energy: -106.778
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: 4, replica: 1
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -1206.263711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.263711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.825803 (E_RNA)
where:
Base-Base interactions energy: -845.026
where: short stacking energy: -351.729
Base-Backbone interact. energy: 0.224
local terms energy: -362.023445
where:
bonds (distance) C4'-P energy: -65.645
bonds (distance) P-C4' energy: -63.280
flat angles C4'-P-C4' energy: -74.752
flat angles P-C4'-P energy: -56.097
tors. eta vs tors. theta energy: -102.250
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: 5, replica: 6
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -1139.733550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.733550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.232915 (E_RNA)
where:
Base-Base interactions energy: -792.810
where: short stacking energy: -349.884
Base-Backbone interact. energy: -1.209
local terms energy: -346.213713
where:
bonds (distance) C4'-P energy: -59.176
bonds (distance) P-C4' energy: -72.164
flat angles C4'-P-C4' energy: -62.835
flat angles P-C4'-P energy: -48.155
tors. eta vs tors. theta energy: -103.883
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: 6, replica: 10
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -1106.727588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.727588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.486035 (E_RNA)
where:
Base-Base interactions energy: -789.810
where: short stacking energy: -335.353
Base-Backbone interact. energy: -0.899
local terms energy: -316.776275
where:
bonds (distance) C4'-P energy: -51.062
bonds (distance) P-C4' energy: -51.963
flat angles C4'-P-C4' energy: -72.729
flat angles P-C4'-P energy: -44.005
tors. eta vs tors. theta energy: -97.017
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: 7, replica: 8
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -1091.011316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.011316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.662700 (E_RNA)
where:
Base-Base interactions energy: -762.581
where: short stacking energy: -313.927
Base-Backbone interact. energy: -1.509
local terms energy: -328.572097
where:
bonds (distance) C4'-P energy: -65.919
bonds (distance) P-C4' energy: -64.864
flat angles C4'-P-C4' energy: -66.614
flat angles P-C4'-P energy: -41.549
tors. eta vs tors. theta energy: -89.627
Dist. restrs. and SS energy: 1.651 (S_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: 127
Temperature: 1.250000
Total energy: -1021.761594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.761594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.489266 (E_RNA)
where:
Base-Base interactions energy: -736.928
where: short stacking energy: -301.277
Base-Backbone interact. energy: 1.730
local terms energy: -288.291058
where:
bonds (distance) C4'-P energy: -54.138
bonds (distance) P-C4' energy: -62.305
flat angles C4'-P-C4' energy: -64.296
flat angles P-C4'-P energy: -40.315
tors. eta vs tors. theta energy: -67.237
Dist. restrs. and SS energy: 1.728 (S_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: 127
Temperature: 1.300000
Total energy: -979.220310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.220310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.631696 (E_RNA)
where:
Base-Base interactions energy: -700.440
where: short stacking energy: -293.333
Base-Backbone interact. energy: 1.498
local terms energy: -281.689206
where:
bonds (distance) C4'-P energy: -52.948
bonds (distance) P-C4' energy: -51.262
flat angles C4'-P-C4' energy: -67.797
flat angles P-C4'-P energy: -38.766
tors. eta vs tors. theta energy: -70.916
Dist. restrs. and SS energy: 1.411 (S_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: 127
Temperature: 1.350000
Total energy: -946.383994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.383994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.491267 (E_RNA)
where:
Base-Base interactions energy: -665.799
where: short stacking energy: -265.844
Base-Backbone interact. energy: 2.757
local terms energy: -290.248352
where:
bonds (distance) C4'-P energy: -54.262
bonds (distance) P-C4' energy: -52.285
flat angles C4'-P-C4' energy: -68.970
flat angles P-C4'-P energy: -36.210
tors. eta vs tors. theta energy: -78.522
Dist. restrs. and SS energy: 6.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1334.370640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.370640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.240146 (E_RNA)
where:
Base-Base interactions energy: -937.761
where: short stacking energy: -390.823
Base-Backbone interact. energy: -1.910
local terms energy: -396.569500
where:
bonds (distance) C4'-P energy: -70.858
bonds (distance) P-C4' energy: -68.117
flat angles C4'-P-C4' energy: -77.999
flat angles P-C4'-P energy: -53.121
tors. eta vs tors. theta energy: -126.475
Dist. restrs. and SS energy: 1.870 (S_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: 128
Temperature: 0.950000
Total energy: -1277.109674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.109674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.843928 (E_RNA)
where:
Base-Base interactions energy: -905.921
where: short stacking energy: -380.857
Base-Backbone interact. energy: 0.367
local terms energy: -372.289286
where:
bonds (distance) C4'-P energy: -62.622
bonds (distance) P-C4' energy: -69.439
flat angles C4'-P-C4' energy: -77.942
flat angles P-C4'-P energy: -50.967
tors. eta vs tors. theta energy: -111.319
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: 3, replica: 9
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -1258.525748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.525748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.641210 (E_RNA)
where:
Base-Base interactions energy: -898.394
where: short stacking energy: -367.858
Base-Backbone interact. energy: -1.160
local terms energy: -360.087351
where:
bonds (distance) C4'-P energy: -56.700
bonds (distance) P-C4' energy: -66.056
flat angles C4'-P-C4' energy: -74.406
flat angles P-C4'-P energy: -55.772
tors. eta vs tors. theta energy: -107.153
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: 4, replica: 1
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -1214.508386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.508386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.947486 (E_RNA)
where:
Base-Base interactions energy: -869.189
where: short stacking energy: -370.315
Base-Backbone interact. energy: -0.635
local terms energy: -345.123509
where:
bonds (distance) C4'-P energy: -61.772
bonds (distance) P-C4' energy: -66.791
flat angles C4'-P-C4' energy: -60.369
flat angles P-C4'-P energy: -53.640
tors. eta vs tors. theta energy: -102.551
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: 10
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -1111.641095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.641095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.442301 (E_RNA)
where:
Base-Base interactions energy: -801.157
where: short stacking energy: -333.270
Base-Backbone interact. energy: 0.496
local terms energy: -312.780967
where:
bonds (distance) C4'-P energy: -46.039
bonds (distance) P-C4' energy: -53.932
flat angles C4'-P-C4' energy: -66.030
flat angles P-C4'-P energy: -55.662
tors. eta vs tors. theta energy: -91.117
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: 6, replica: 6
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -1139.397775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.397775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.033167 (E_RNA)
where:
Base-Base interactions energy: -801.518
where: short stacking energy: -327.603
Base-Backbone interact. energy: -0.268
local terms energy: -338.247017
where:
bonds (distance) C4'-P energy: -57.445
bonds (distance) P-C4' energy: -67.219
flat angles C4'-P-C4' energy: -69.016
flat angles P-C4'-P energy: -54.675
tors. eta vs tors. theta energy: -89.892
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: 8
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -1078.186115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.186115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.797999 (E_RNA)
where:
Base-Base interactions energy: -752.086
where: short stacking energy: -318.104
Base-Backbone interact. energy: -2.046
local terms energy: -325.665692
where:
bonds (distance) C4'-P energy: -61.373
bonds (distance) P-C4' energy: -58.883
flat angles C4'-P-C4' energy: -72.123
flat angles P-C4'-P energy: -44.341
tors. eta vs tors. theta energy: -88.946
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -998.404805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.404805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.477131 (E_RNA)
where:
Base-Base interactions energy: -701.387
where: short stacking energy: -301.222
Base-Backbone interact. energy: -1.639
local terms energy: -298.451677
where:
bonds (distance) C4'-P energy: -58.320
bonds (distance) P-C4' energy: -59.165
flat angles C4'-P-C4' energy: -60.565
flat angles P-C4'-P energy: -46.362
tors. eta vs tors. theta energy: -74.040
Dist. restrs. and SS energy: 3.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -948.446852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.446852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.593300 (E_RNA)
where:
Base-Base interactions energy: -691.015
where: short stacking energy: -276.492
Base-Backbone interact. energy: 4.360
local terms energy: -265.938521
where:
bonds (distance) C4'-P energy: -41.626
bonds (distance) P-C4' energy: -55.688
flat angles C4'-P-C4' energy: -61.000
flat angles P-C4'-P energy: -35.623
tors. eta vs tors. theta energy: -72.002
Dist. restrs. and SS energy: 4.146 (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: 3
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -930.754023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.754023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.640991 (E_RNA)
where:
Base-Base interactions energy: -658.832
where: short stacking energy: -272.063
Base-Backbone interact. energy: 4.753
local terms energy: -279.562336
where:
bonds (distance) C4'-P energy: -54.312
bonds (distance) P-C4' energy: -64.274
flat angles C4'-P-C4' energy: -56.387
flat angles P-C4'-P energy: -31.533
tors. eta vs tors. theta energy: -73.057
Dist. restrs. and SS energy: 2.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -1344.043851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.043851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.442788 (E_RNA)
where:
Base-Base interactions energy: -938.532
where: short stacking energy: -399.063
Base-Backbone interact. energy: -0.736
local terms energy: -405.175105
where:
bonds (distance) C4'-P energy: -64.374
bonds (distance) P-C4' energy: -77.036
flat angles C4'-P-C4' energy: -79.241
flat angles P-C4'-P energy: -61.311
tors. eta vs tors. theta energy: -123.214
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -1254.769857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.769857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.135881 (E_RNA)
where:
Base-Base interactions energy: -884.344
where: short stacking energy: -371.995
Base-Backbone interact. energy: -0.332
local terms energy: -371.460496
where:
bonds (distance) C4'-P energy: -66.945
bonds (distance) P-C4' energy: -66.193
flat angles C4'-P-C4' energy: -81.803
flat angles P-C4'-P energy: -46.401
tors. eta vs tors. theta energy: -110.118
Dist. restrs. and SS energy: 1.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -1254.697442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.697442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.307440 (E_RNA)
where:
Base-Base interactions energy: -886.166
where: short stacking energy: -373.589
Base-Backbone interact. energy: -0.175
local terms energy: -368.967294
where:
bonds (distance) C4'-P energy: -70.707
bonds (distance) P-C4' energy: -60.563
flat angles C4'-P-C4' energy: -78.747
flat angles P-C4'-P energy: -48.710
tors. eta vs tors. theta energy: -110.239
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: 4, replica: 1
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -1201.858080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.858080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.346341 (E_RNA)
where:
Base-Base interactions energy: -828.933
where: short stacking energy: -360.952
Base-Backbone interact. energy: -0.940
local terms energy: -372.472669
where:
bonds (distance) C4'-P energy: -62.285
bonds (distance) P-C4' energy: -72.050
flat angles C4'-P-C4' energy: -75.019
flat angles P-C4'-P energy: -56.557
tors. eta vs tors. theta energy: -106.563
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: 5, replica: 10
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -1162.339465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.339465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.748307 (E_RNA)
where:
Base-Base interactions energy: -832.320
where: short stacking energy: -339.947
Base-Backbone interact. energy: -0.827
local terms energy: -329.601667
where:
bonds (distance) C4'-P energy: -64.001
bonds (distance) P-C4' energy: -59.930
flat angles C4'-P-C4' energy: -69.802
flat angles P-C4'-P energy: -45.917
tors. eta vs tors. theta energy: -89.951
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: 6
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -1122.472335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.472335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.082818 (E_RNA)
where:
Base-Base interactions energy: -780.946
where: short stacking energy: -333.892
Base-Backbone interact. energy: -0.109
local terms energy: -342.027549
where:
bonds (distance) C4'-P energy: -63.036
bonds (distance) P-C4' energy: -63.863
flat angles C4'-P-C4' energy: -68.959
flat angles P-C4'-P energy: -46.585
tors. eta vs tors. theta energy: -99.584
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: 129
Temperature: 1.200000
Total energy: -1085.938331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.938331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.796250 (E_RNA)
where:
Base-Base interactions energy: -776.735
where: short stacking energy: -319.164
Base-Backbone interact. energy: -0.771
local terms energy: -309.290379
where:
bonds (distance) C4'-P energy: -56.432
bonds (distance) P-C4' energy: -52.172
flat angles C4'-P-C4' energy: -73.217
flat angles P-C4'-P energy: -46.635
tors. eta vs tors. theta energy: -80.834
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -998.141358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.141358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.289419 (E_RNA)
where:
Base-Base interactions energy: -707.933
where: short stacking energy: -286.073
Base-Backbone interact. energy: 0.698
local terms energy: -292.054774
where:
bonds (distance) C4'-P energy: -48.794
bonds (distance) P-C4' energy: -53.270
flat angles C4'-P-C4' energy: -66.239
flat angles P-C4'-P energy: -51.142
tors. eta vs tors. theta energy: -72.610
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -993.752142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.752142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.519506 (E_RNA)
where:
Base-Base interactions energy: -701.979
where: short stacking energy: -293.397
Base-Backbone interact. energy: -1.310
local terms energy: -293.230629
where:
bonds (distance) C4'-P energy: -47.361
bonds (distance) P-C4' energy: -63.250
flat angles C4'-P-C4' energy: -66.483
flat angles P-C4'-P energy: -37.254
tors. eta vs tors. theta energy: -78.884
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -938.797939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.797939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.351825 (E_RNA)
where:
Base-Base interactions energy: -661.653
where: short stacking energy: -264.707
Base-Backbone interact. energy: 1.853
local terms energy: -280.551763
where:
bonds (distance) C4'-P energy: -36.356
bonds (distance) P-C4' energy: -66.881
flat angles C4'-P-C4' energy: -61.398
flat angles P-C4'-P energy: -44.289
tors. eta vs tors. theta energy: -71.626
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -1335.616976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.616976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.800341 (E_RNA)
where:
Base-Base interactions energy: -942.897
where: short stacking energy: -398.336
Base-Backbone interact. energy: -0.950
local terms energy: -391.952781
where:
bonds (distance) C4'-P energy: -56.517
bonds (distance) P-C4' energy: -74.655
flat angles C4'-P-C4' energy: -79.424
flat angles P-C4'-P energy: -56.821
tors. eta vs tors. theta energy: -124.536
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -1278.908522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.908522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.318107 (E_RNA)
where:
Base-Base interactions energy: -896.709
where: short stacking energy: -384.622
Base-Backbone interact. energy: -2.744
local terms energy: -380.907034
where:
bonds (distance) C4'-P energy: -66.121
bonds (distance) P-C4' energy: -62.248
flat angles C4'-P-C4' energy: -80.051
flat angles P-C4'-P energy: -55.652
tors. eta vs tors. theta energy: -116.835
Dist. restrs. and SS energy: 1.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -1255.264071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.264071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.990613 (E_RNA)
where:
Base-Base interactions energy: -885.757
where: short stacking energy: -374.302
Base-Backbone interact. energy: -0.403
local terms energy: -369.830729
where:
bonds (distance) C4'-P energy: -65.127
bonds (distance) P-C4' energy: -67.664
flat angles C4'-P-C4' energy: -79.573
flat angles P-C4'-P energy: -53.838
tors. eta vs tors. theta energy: -103.629
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: 4, replica: 1
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -1179.069780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.069780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.899933 (E_RNA)
where:
Base-Base interactions energy: -831.681
where: short stacking energy: -329.139
Base-Backbone interact. energy: -2.367
local terms energy: -345.852194
where:
bonds (distance) C4'-P energy: -58.480
bonds (distance) P-C4' energy: -57.478
flat angles C4'-P-C4' energy: -80.047
flat angles P-C4'-P energy: -50.580
tors. eta vs tors. theta energy: -99.268
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: 10
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -1172.100104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.100104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.033082 (E_RNA)
where:
Base-Base interactions energy: -838.648
where: short stacking energy: -345.674
Base-Backbone interact. energy: -0.089
local terms energy: -334.296786
where:
bonds (distance) C4'-P energy: -58.258
bonds (distance) P-C4' energy: -67.529
flat angles C4'-P-C4' energy: -62.462
flat angles P-C4'-P energy: -46.337
tors. eta vs tors. theta energy: -99.711
Dist. restrs. and SS energy: 0.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -1106.649312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.649312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.801079 (E_RNA)
where:
Base-Base interactions energy: -777.073
where: short stacking energy: -324.522
Base-Backbone interact. energy: 3.177
local terms energy: -333.904393
where:
bonds (distance) C4'-P energy: -62.301
bonds (distance) P-C4' energy: -58.557
flat angles C4'-P-C4' energy: -64.342
flat angles P-C4'-P energy: -49.721
tors. eta vs tors. theta energy: -98.984
Dist. restrs. and SS energy: 1.152 (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: 8
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -1072.509313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.509313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.307262 (E_RNA)
where:
Base-Base interactions energy: -755.571
where: short stacking energy: -307.123
Base-Backbone interact. energy: -0.839
local terms energy: -316.897463
where:
bonds (distance) C4'-P energy: -56.374
bonds (distance) P-C4' energy: -62.394
flat angles C4'-P-C4' energy: -68.274
flat angles P-C4'-P energy: -44.960
tors. eta vs tors. theta energy: -84.894
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -976.215697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.215697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.088319 (E_RNA)
where:
Base-Base interactions energy: -702.804
where: short stacking energy: -281.608
Base-Backbone interact. energy: -2.495
local terms energy: -272.789179
where:
bonds (distance) C4'-P energy: -51.630
bonds (distance) P-C4' energy: -45.072
flat angles C4'-P-C4' energy: -62.072
flat angles P-C4'-P energy: -46.858
tors. eta vs tors. theta energy: -67.158
Dist. restrs. and SS energy: 1.873 (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: 3
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -949.608313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.608313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.838608 (E_RNA)
where:
Base-Base interactions energy: -692.334
where: short stacking energy: -276.849
Base-Backbone interact. energy: 1.761
local terms energy: -260.265604
where:
bonds (distance) C4'-P energy: -53.970
bonds (distance) P-C4' energy: -30.485
flat angles C4'-P-C4' energy: -55.927
flat angles P-C4'-P energy: -44.917
tors. eta vs tors. theta energy: -74.967
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -947.522041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.522041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.460987 (E_RNA)
where:
Base-Base interactions energy: -668.643
where: short stacking energy: -269.108
Base-Backbone interact. energy: -1.226
local terms energy: -281.591245
where:
bonds (distance) C4'-P energy: -45.516
bonds (distance) P-C4' energy: -54.512
flat angles C4'-P-C4' energy: -65.585
flat angles P-C4'-P energy: -42.977
tors. eta vs tors. theta energy: -73.001
Dist. restrs. and SS energy: 3.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1320.069638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.069638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.853824 (E_RNA)
where:
Base-Base interactions energy: -921.263
where: short stacking energy: -394.746
Base-Backbone interact. energy: -0.033
local terms energy: -399.557921
where:
bonds (distance) C4'-P energy: -75.047
bonds (distance) P-C4' energy: -66.878
flat angles C4'-P-C4' energy: -80.093
flat angles P-C4'-P energy: -64.848
tors. eta vs tors. theta energy: -112.692
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: 2, replica: 9
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -1289.400370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.400370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.883596 (E_RNA)
where:
Base-Base interactions energy: -905.272
where: short stacking energy: -388.848
Base-Backbone interact. energy: -0.640
local terms energy: -383.971380
where:
bonds (distance) C4'-P energy: -63.730
bonds (distance) P-C4' energy: -66.452
flat angles C4'-P-C4' energy: -79.121
flat angles P-C4'-P energy: -61.619
tors. eta vs tors. theta energy: -113.050
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -1241.984586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.984586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.401262 (E_RNA)
where:
Base-Base interactions energy: -878.962
where: short stacking energy: -381.193
Base-Backbone interact. energy: -0.443
local terms energy: -363.996444
where:
bonds (distance) C4'-P energy: -57.806
bonds (distance) P-C4' energy: -59.202
flat angles C4'-P-C4' energy: -77.720
flat angles P-C4'-P energy: -54.258
tors. eta vs tors. theta energy: -115.011
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: 4, replica: 1
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -1215.274157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.274157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.883989 (E_RNA)
where:
Base-Base interactions energy: -858.069
where: short stacking energy: -369.498
Base-Backbone interact. energy: 0.018
local terms energy: -357.878318
where:
bonds (distance) C4'-P energy: -56.338
bonds (distance) P-C4' energy: -65.229
flat angles C4'-P-C4' energy: -76.506
flat angles P-C4'-P energy: -52.975
tors. eta vs tors. theta energy: -106.831
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -1154.595636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.595636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.235440 (E_RNA)
where:
Base-Base interactions energy: -822.298
where: short stacking energy: -343.504
Base-Backbone interact. energy: 1.757
local terms energy: -334.693924
where:
bonds (distance) C4'-P energy: -63.637
bonds (distance) P-C4' energy: -62.630
flat angles C4'-P-C4' energy: -74.907
flat angles P-C4'-P energy: -43.333
tors. eta vs tors. theta energy: -90.187
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: 6
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -1098.647314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.647314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.735124 (E_RNA)
where:
Base-Base interactions energy: -771.194
where: short stacking energy: -321.144
Base-Backbone interact. energy: 1.414
local terms energy: -329.954687
where:
bonds (distance) C4'-P energy: -51.815
bonds (distance) P-C4' energy: -70.333
flat angles C4'-P-C4' energy: -72.720
flat angles P-C4'-P energy: -45.365
tors. eta vs tors. theta energy: -89.721
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: 7, replica: 8
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -1044.807511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.807511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.876410 (E_RNA)
where:
Base-Base interactions energy: -719.553
where: short stacking energy: -292.197
Base-Backbone interact. energy: -0.909
local terms energy: -325.414502
where:
bonds (distance) C4'-P energy: -63.162
bonds (distance) P-C4' energy: -62.273
flat angles C4'-P-C4' energy: -67.489
flat angles P-C4'-P energy: -51.878
tors. eta vs tors. theta energy: -80.612
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: 8, replica: 3
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -998.107176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.107176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.910037 (E_RNA)
where:
Base-Base interactions energy: -700.845
where: short stacking energy: -283.949
Base-Backbone interact. energy: -1.355
local terms energy: -296.709955
where:
bonds (distance) C4'-P energy: -51.827
bonds (distance) P-C4' energy: -61.895
flat angles C4'-P-C4' energy: -64.729
flat angles P-C4'-P energy: -49.621
tors. eta vs tors. theta energy: -68.638
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: 9, replica: 4
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -967.063169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.063169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.308716 (E_RNA)
where:
Base-Base interactions energy: -694.325
where: short stacking energy: -262.168
Base-Backbone interact. energy: -1.337
local terms energy: -273.647613
where:
bonds (distance) C4'-P energy: -53.217
bonds (distance) P-C4' energy: -54.571
flat angles C4'-P-C4' energy: -60.736
flat angles P-C4'-P energy: -41.998
tors. eta vs tors. theta energy: -63.125
Dist. restrs. and SS energy: 2.246 (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: 2
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -952.821249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.821249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.618650 (E_RNA)
where:
Base-Base interactions energy: -685.878
where: short stacking energy: -287.003
Base-Backbone interact. energy: -1.803
local terms energy: -270.937351
where:
bonds (distance) C4'-P energy: -53.074
bonds (distance) P-C4' energy: -51.076
flat angles C4'-P-C4' energy: -62.600
flat angles P-C4'-P energy: -38.829
tors. eta vs tors. theta energy: -65.359
Dist. restrs. and SS energy: 5.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1339.460036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.460036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.745628 (E_RNA)
where:
Base-Base interactions energy: -950.904
where: short stacking energy: -386.608
Base-Backbone interact. energy: -0.168
local terms energy: -389.673385
where:
bonds (distance) C4'-P energy: -65.931
bonds (distance) P-C4' energy: -67.232
flat angles C4'-P-C4' energy: -75.934
flat angles P-C4'-P energy: -60.995
tors. eta vs tors. theta energy: -119.581
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: 9
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -1311.693291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.693291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.973618 (E_RNA)
where:
Base-Base interactions energy: -918.091
where: short stacking energy: -394.604
Base-Backbone interact. energy: 0.554
local terms energy: -395.436448
where:
bonds (distance) C4'-P energy: -68.281
bonds (distance) P-C4' energy: -70.966
flat angles C4'-P-C4' energy: -82.297
flat angles P-C4'-P energy: -56.274
tors. eta vs tors. theta energy: -117.619
Dist. restrs. and SS energy: 1.280 (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: 5
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -1260.523546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.523546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.340461 (E_RNA)
where:
Base-Base interactions energy: -892.058
where: short stacking energy: -362.148
Base-Backbone interact. energy: -0.047
local terms energy: -369.235463
where:
bonds (distance) C4'-P energy: -67.679
bonds (distance) P-C4' energy: -60.982
flat angles C4'-P-C4' energy: -82.032
flat angles P-C4'-P energy: -49.669
tors. eta vs tors. theta energy: -108.873
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -1181.153446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.153446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.917328 (E_RNA)
where:
Base-Base interactions energy: -843.794
where: short stacking energy: -344.725
Base-Backbone interact. energy: 1.842
local terms energy: -339.964759
where:
bonds (distance) C4'-P energy: -63.476
bonds (distance) P-C4' energy: -61.773
flat angles C4'-P-C4' energy: -75.658
flat angles P-C4'-P energy: -46.377
tors. eta vs tors. theta energy: -92.680
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: 5, replica: 10
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -1153.167056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.167056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.269087 (E_RNA)
where:
Base-Base interactions energy: -815.489
where: short stacking energy: -335.155
Base-Backbone interact. energy: -0.662
local terms energy: -338.118112
where:
bonds (distance) C4'-P energy: -63.137
bonds (distance) P-C4' energy: -70.526
flat angles C4'-P-C4' energy: -66.270
flat angles P-C4'-P energy: -40.813
tors. eta vs tors. theta energy: -97.372
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -1079.683924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.683924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.630350 (E_RNA)
where:
Base-Base interactions energy: -757.034
where: short stacking energy: -329.227
Base-Backbone interact. energy: -0.759
local terms energy: -322.837313
where:
bonds (distance) C4'-P energy: -48.988
bonds (distance) P-C4' energy: -66.598
flat angles C4'-P-C4' energy: -73.048
flat angles P-C4'-P energy: -45.515
tors. eta vs tors. theta energy: -88.688
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: 7, replica: 8
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -1088.828920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.828920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.503180 (E_RNA)
where:
Base-Base interactions energy: -787.151
where: short stacking energy: -327.627
Base-Backbone interact. energy: -0.463
local terms energy: -301.889150
where:
bonds (distance) C4'-P energy: -49.391
bonds (distance) P-C4' energy: -59.138
flat angles C4'-P-C4' energy: -65.437
flat angles P-C4'-P energy: -40.081
tors. eta vs tors. theta energy: -87.842
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: 8, replica: 3
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -1014.226249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.226249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.770418 (E_RNA)
where:
Base-Base interactions energy: -715.754
where: short stacking energy: -301.851
Base-Backbone interact. energy: -1.211
local terms energy: -297.805493
where:
bonds (distance) C4'-P energy: -59.430
bonds (distance) P-C4' energy: -55.690
flat angles C4'-P-C4' energy: -66.494
flat angles P-C4'-P energy: -40.290
tors. eta vs tors. theta energy: -75.901
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: 9, replica: 2
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -969.946087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.946087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.688823 (E_RNA)
where:
Base-Base interactions energy: -698.220
where: short stacking energy: -270.890
Base-Backbone interact. energy: -3.790
local terms energy: -268.679175
where:
bonds (distance) C4'-P energy: -43.913
bonds (distance) P-C4' energy: -58.449
flat angles C4'-P-C4' energy: -56.371
flat angles P-C4'-P energy: -42.904
tors. eta vs tors. theta energy: -67.042
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: 10, replica: 4
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -928.439339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.439339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.479612 (E_RNA)
where:
Base-Base interactions energy: -652.486
where: short stacking energy: -258.733
Base-Backbone interact. energy: -1.663
local terms energy: -276.330560
where:
bonds (distance) C4'-P energy: -51.178
bonds (distance) P-C4' energy: -50.169
flat angles C4'-P-C4' energy: -60.309
flat angles P-C4'-P energy: -47.203
tors. eta vs tors. theta energy: -67.471
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -1334.712833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.712833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.534469 (E_RNA)
where:
Base-Base interactions energy: -949.288
where: short stacking energy: -380.249
Base-Backbone interact. energy: 1.972
local terms energy: -388.217797
where:
bonds (distance) C4'-P energy: -66.811
bonds (distance) P-C4' energy: -62.233
flat angles C4'-P-C4' energy: -81.201
flat angles P-C4'-P energy: -62.259
tors. eta vs tors. theta energy: -115.713
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: 2, replica: 9
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -1267.884060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.884060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.816112 (E_RNA)
where:
Base-Base interactions energy: -894.789
where: short stacking energy: -392.949
Base-Backbone interact. energy: -1.242
local terms energy: -372.785348
where:
bonds (distance) C4'-P energy: -70.996
bonds (distance) P-C4' energy: -58.828
flat angles C4'-P-C4' energy: -74.625
flat angles P-C4'-P energy: -57.739
tors. eta vs tors. theta energy: -110.598
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: 5
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -1255.212294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.212294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.812390 (E_RNA)
where:
Base-Base interactions energy: -889.852
where: short stacking energy: -378.949
Base-Backbone interact. energy: -0.166
local terms energy: -365.794605
where:
bonds (distance) C4'-P energy: -69.550
bonds (distance) P-C4' energy: -62.605
flat angles C4'-P-C4' energy: -76.929
flat angles P-C4'-P energy: -45.206
tors. eta vs tors. theta energy: -111.504
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: 1
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -1181.592676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.592676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.218570 (E_RNA)
where:
Base-Base interactions energy: -844.294
where: short stacking energy: -357.318
Base-Backbone interact. energy: -0.347
local terms energy: -337.577273
where:
bonds (distance) C4'-P energy: -53.181
bonds (distance) P-C4' energy: -60.484
flat angles C4'-P-C4' energy: -67.577
flat angles P-C4'-P energy: -53.935
tors. eta vs tors. theta energy: -102.400
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: 5, replica: 10
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -1151.391199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.391199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.145209 (E_RNA)
where:
Base-Base interactions energy: -814.490
where: short stacking energy: -344.389
Base-Backbone interact. energy: -0.453
local terms energy: -337.201834
where:
bonds (distance) C4'-P energy: -59.847
bonds (distance) P-C4' energy: -66.071
flat angles C4'-P-C4' energy: -70.650
flat angles P-C4'-P energy: -41.443
tors. eta vs tors. theta energy: -99.190
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: 6, replica: 8
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -1087.436872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.436872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.350009 (E_RNA)
where:
Base-Base interactions energy: -766.584
where: short stacking energy: -305.886
Base-Backbone interact. energy: -1.400
local terms energy: -320.365969
where:
bonds (distance) C4'-P energy: -59.837
bonds (distance) P-C4' energy: -62.942
flat angles C4'-P-C4' energy: -64.404
flat angles P-C4'-P energy: -47.504
tors. eta vs tors. theta energy: -85.680
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: 133
Temperature: 1.200000
Total energy: -1076.718923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.718923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.655930 (E_RNA)
where:
Base-Base interactions energy: -736.974
where: short stacking energy: -316.969
Base-Backbone interact. energy: -1.541
local terms energy: -340.141208
where:
bonds (distance) C4'-P energy: -64.697
bonds (distance) P-C4' energy: -69.075
flat angles C4'-P-C4' energy: -68.063
flat angles P-C4'-P energy: -49.342
tors. eta vs tors. theta energy: -88.965
Dist. restrs. and SS energy: 1.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -964.005131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.005131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.562331 (E_RNA)
where:
Base-Base interactions energy: -665.023
where: short stacking energy: -270.572
Base-Backbone interact. energy: 2.040
local terms energy: -302.579449
where:
bonds (distance) C4'-P energy: -68.854
bonds (distance) P-C4' energy: -61.187
flat angles C4'-P-C4' energy: -62.110
flat angles P-C4'-P energy: -39.157
tors. eta vs tors. theta energy: -71.270
Dist. restrs. and SS energy: 1.557 (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: 3
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -967.277773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.277773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.045811 (E_RNA)
where:
Base-Base interactions energy: -699.572
where: short stacking energy: -285.016
Base-Backbone interact. energy: 3.647
local terms energy: -273.821860
where:
bonds (distance) C4'-P energy: -44.167
bonds (distance) P-C4' energy: -54.788
flat angles C4'-P-C4' energy: -63.208
flat angles P-C4'-P energy: -35.776
tors. eta vs tors. theta energy: -75.882
Dist. restrs. and SS energy: 1.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -943.612326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.612326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.272899 (E_RNA)
where:
Base-Base interactions energy: -674.621
where: short stacking energy: -265.349
Base-Backbone interact. energy: -0.266
local terms energy: -270.385504
where:
bonds (distance) C4'-P energy: -42.882
bonds (distance) P-C4' energy: -58.604
flat angles C4'-P-C4' energy: -66.567
flat angles P-C4'-P energy: -36.010
tors. eta vs tors. theta energy: -66.323
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1356.098943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.098943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.309743 (E_RNA)
where:
Base-Base interactions energy: -970.383
where: short stacking energy: -404.908
Base-Backbone interact. energy: -1.552
local terms energy: -384.375492
where:
bonds (distance) C4'-P energy: -64.863
bonds (distance) P-C4' energy: -61.196
flat angles C4'-P-C4' energy: -81.332
flat angles P-C4'-P energy: -55.884
tors. eta vs tors. theta energy: -121.100
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -1275.783120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.783120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.256149 (E_RNA)
where:
Base-Base interactions energy: -912.019
where: short stacking energy: -378.845
Base-Backbone interact. energy: -0.505
local terms energy: -363.732069
where:
bonds (distance) C4'-P energy: -71.640
bonds (distance) P-C4' energy: -47.632
flat angles C4'-P-C4' energy: -77.190
flat angles P-C4'-P energy: -54.577
tors. eta vs tors. theta energy: -112.693
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -1250.581875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.581875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.813374 (E_RNA)
where:
Base-Base interactions energy: -884.739
where: short stacking energy: -373.520
Base-Backbone interact. energy: -1.393
local terms energy: -365.681251
where:
bonds (distance) C4'-P energy: -61.131
bonds (distance) P-C4' energy: -67.194
flat angles C4'-P-C4' energy: -78.130
flat angles P-C4'-P energy: -50.653
tors. eta vs tors. theta energy: -108.574
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: 4, replica: 1
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -1194.011872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.011872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.910113 (E_RNA)
where:
Base-Base interactions energy: -831.275
where: short stacking energy: -364.309
Base-Backbone interact. energy: -0.399
local terms energy: -363.236069
where:
bonds (distance) C4'-P energy: -56.472
bonds (distance) P-C4' energy: -62.003
flat angles C4'-P-C4' energy: -84.211
flat angles P-C4'-P energy: -55.637
tors. eta vs tors. theta energy: -104.914
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: 5, replica: 8
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -1122.951432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.951432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.466745 (E_RNA)
where:
Base-Base interactions energy: -796.580
where: short stacking energy: -334.445
Base-Backbone interact. energy: -0.838
local terms energy: -326.048878
where:
bonds (distance) C4'-P energy: -55.947
bonds (distance) P-C4' energy: -58.398
flat angles C4'-P-C4' energy: -77.718
flat angles P-C4'-P energy: -45.185
tors. eta vs tors. theta energy: -88.801
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: 134
Temperature: 1.150000
Total energy: -1124.301355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.301355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.149918 (E_RNA)
where:
Base-Base interactions energy: -808.403
where: short stacking energy: -332.876
Base-Backbone interact. energy: -0.873
local terms energy: -315.874782
where:
bonds (distance) C4'-P energy: -45.037
bonds (distance) P-C4' energy: -66.280
flat angles C4'-P-C4' energy: -62.777
flat angles P-C4'-P energy: -48.791
tors. eta vs tors. theta energy: -92.990
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: 7, replica: 6
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -1075.626784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.626784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.030876 (E_RNA)
where:
Base-Base interactions energy: -749.338
where: short stacking energy: -313.106
Base-Backbone interact. energy: -0.402
local terms energy: -328.290457
where:
bonds (distance) C4'-P energy: -53.984
bonds (distance) P-C4' energy: -63.384
flat angles C4'-P-C4' energy: -70.664
flat angles P-C4'-P energy: -52.472
tors. eta vs tors. theta energy: -87.787
Dist. restrs. and SS energy: 2.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -969.402020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.402020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.363688 (E_RNA)
where:
Base-Base interactions energy: -666.909
where: short stacking energy: -260.510
Base-Backbone interact. energy: -0.246
local terms energy: -303.208358
where:
bonds (distance) C4'-P energy: -68.266
bonds (distance) P-C4' energy: -62.945
flat angles C4'-P-C4' energy: -66.312
flat angles P-C4'-P energy: -42.170
tors. eta vs tors. theta energy: -63.515
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: 4
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -965.825977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.825977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.203001 (E_RNA)
where:
Base-Base interactions energy: -698.484
where: short stacking energy: -287.039
Base-Backbone interact. energy: 0.632
local terms energy: -269.351254
where:
bonds (distance) C4'-P energy: -54.834
bonds (distance) P-C4' energy: -57.085
flat angles C4'-P-C4' energy: -54.866
flat angles P-C4'-P energy: -33.436
tors. eta vs tors. theta energy: -69.131
Dist. restrs. and SS energy: 1.377 (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: 134
Temperature: 1.350000
Total energy: -948.452096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.452096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.820957 (E_RNA)
where:
Base-Base interactions energy: -678.625
where: short stacking energy: -269.495
Base-Backbone interact. energy: 6.972
local terms energy: -278.168488
where:
bonds (distance) C4'-P energy: -45.000
bonds (distance) P-C4' energy: -51.671
flat angles C4'-P-C4' energy: -70.222
flat angles P-C4'-P energy: -41.884
tors. eta vs tors. theta energy: -69.391
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1370.973472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.973472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1372.188915 (E_RNA)
where:
Base-Base interactions energy: -975.324
where: short stacking energy: -396.302
Base-Backbone interact. energy: -1.361
local terms energy: -395.503611
where:
bonds (distance) C4'-P energy: -76.146
bonds (distance) P-C4' energy: -69.602
flat angles C4'-P-C4' energy: -72.267
flat angles P-C4'-P energy: -56.629
tors. eta vs tors. theta energy: -120.859
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: 2, replica: 5
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -1289.009832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.009832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.049843 (E_RNA)
where:
Base-Base interactions energy: -900.286
where: short stacking energy: -379.650
Base-Backbone interact. energy: 1.202
local terms energy: -390.965702
where:
bonds (distance) C4'-P energy: -65.249
bonds (distance) P-C4' energy: -68.936
flat angles C4'-P-C4' energy: -77.141
flat angles P-C4'-P energy: -59.336
tors. eta vs tors. theta energy: -120.303
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: 3, replica: 9
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -1258.382634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.382634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.193048 (E_RNA)
where:
Base-Base interactions energy: -895.252
where: short stacking energy: -381.542
Base-Backbone interact. energy: -0.744
local terms energy: -363.196586
where:
bonds (distance) C4'-P energy: -72.455
bonds (distance) P-C4' energy: -58.695
flat angles C4'-P-C4' energy: -75.250
flat angles P-C4'-P energy: -53.277
tors. eta vs tors. theta energy: -103.519
Dist. restrs. and SS energy: 0.810 (S_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: 135
Temperature: 1.050000
Total energy: -1205.983032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.983032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.529032 (E_RNA)
where:
Base-Base interactions energy: -854.637
where: short stacking energy: -359.642
Base-Backbone interact. energy: -0.512
local terms energy: -351.379724
where:
bonds (distance) C4'-P energy: -52.243
bonds (distance) P-C4' energy: -72.674
flat angles C4'-P-C4' energy: -70.009
flat angles P-C4'-P energy: -54.942
tors. eta vs tors. theta energy: -101.512
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: 5, replica: 8
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -1135.874733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.874733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.185351 (E_RNA)
where:
Base-Base interactions energy: -792.913
where: short stacking energy: -340.140
Base-Backbone interact. energy: -0.374
local terms energy: -343.897843
where:
bonds (distance) C4'-P energy: -63.761
bonds (distance) P-C4' energy: -55.945
flat angles C4'-P-C4' energy: -68.866
flat angles P-C4'-P energy: -49.414
tors. eta vs tors. theta energy: -105.912
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -1113.210649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.210649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.916100 (E_RNA)
where:
Base-Base interactions energy: -776.176
where: short stacking energy: -317.523
Base-Backbone interact. energy: -0.316
local terms energy: -337.424430
where:
bonds (distance) C4'-P energy: -58.712
bonds (distance) P-C4' energy: -71.539
flat angles C4'-P-C4' energy: -74.577
flat angles P-C4'-P energy: -44.171
tors. eta vs tors. theta energy: -88.424
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: 7, replica: 6
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -1069.030498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.030498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.719977 (E_RNA)
where:
Base-Base interactions energy: -748.626
where: short stacking energy: -315.504
Base-Backbone interact. energy: 0.142
local terms energy: -321.236381
where:
bonds (distance) C4'-P energy: -58.439
bonds (distance) P-C4' energy: -58.449
flat angles C4'-P-C4' energy: -67.242
flat angles P-C4'-P energy: -41.814
tors. eta vs tors. theta energy: -95.292
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: 8, replica: 4
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -1017.562016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.562016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.835167 (E_RNA)
where:
Base-Base interactions energy: -726.878
where: short stacking energy: -307.618
Base-Backbone interact. energy: 3.785
local terms energy: -296.741833
where:
bonds (distance) C4'-P energy: -44.471
bonds (distance) P-C4' energy: -54.054
flat angles C4'-P-C4' energy: -75.364
flat angles P-C4'-P energy: -41.518
tors. eta vs tors. theta energy: -81.335
Dist. restrs. and SS energy: 2.273 (S_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: 135
Temperature: 1.300000
Total energy: -941.026609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.026609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.000285 (E_RNA)
where:
Base-Base interactions energy: -669.965
where: short stacking energy: -269.277
Base-Backbone interact. energy: -0.203
local terms energy: -272.832176
where:
bonds (distance) C4'-P energy: -50.091
bonds (distance) P-C4' energy: -53.422
flat angles C4'-P-C4' energy: -57.659
flat angles P-C4'-P energy: -42.817
tors. eta vs tors. theta energy: -68.844
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: 10, replica: 3
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -937.485747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.485747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.309769 (E_RNA)
where:
Base-Base interactions energy: -684.287
where: short stacking energy: -262.672
Base-Backbone interact. energy: 1.545
local terms energy: -256.568405
where:
bonds (distance) C4'-P energy: -41.330
bonds (distance) P-C4' energy: -55.084
flat angles C4'-P-C4' energy: -46.920
flat angles P-C4'-P energy: -40.934
tors. eta vs tors. theta energy: -72.300
Dist. restrs. and SS energy: 1.824 (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: 7
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1330.023303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.023303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.130786 (E_RNA)
where:
Base-Base interactions energy: -930.339
where: short stacking energy: -376.340
Base-Backbone interact. energy: -1.302
local terms energy: -399.489802
where:
bonds (distance) C4'-P energy: -71.327
bonds (distance) P-C4' energy: -66.805
flat angles C4'-P-C4' energy: -85.628
flat angles P-C4'-P energy: -59.802
tors. eta vs tors. theta energy: -115.928
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: 2, replica: 5
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -1266.824634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.824634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.034939 (E_RNA)
where:
Base-Base interactions energy: -885.395
where: short stacking energy: -371.144
Base-Backbone interact. energy: -0.121
local terms energy: -381.518899
where:
bonds (distance) C4'-P energy: -68.355
bonds (distance) P-C4' energy: -64.178
flat angles C4'-P-C4' energy: -80.406
flat angles P-C4'-P energy: -59.537
tors. eta vs tors. theta energy: -109.043
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: 9
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -1261.768126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.768126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.725521 (E_RNA)
where:
Base-Base interactions energy: -901.363
where: short stacking energy: -382.583
Base-Backbone interact. energy: -0.019
local terms energy: -361.344158
where:
bonds (distance) C4'-P energy: -54.674
bonds (distance) P-C4' energy: -66.770
flat angles C4'-P-C4' energy: -75.762
flat angles P-C4'-P energy: -50.997
tors. eta vs tors. theta energy: -113.141
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -1214.392157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.392157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.584591 (E_RNA)
where:
Base-Base interactions energy: -845.846
where: short stacking energy: -351.666
Base-Backbone interact. energy: -0.113
local terms energy: -369.625827
where:
bonds (distance) C4'-P energy: -69.676
bonds (distance) P-C4' energy: -70.326
flat angles C4'-P-C4' energy: -73.045
flat angles P-C4'-P energy: -49.681
tors. eta vs tors. theta energy: -106.898
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -1125.405858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.405858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.542197 (E_RNA)
where:
Base-Base interactions energy: -781.522
where: short stacking energy: -338.105
Base-Backbone interact. energy: 2.690
local terms energy: -348.710466
where:
bonds (distance) C4'-P energy: -57.419
bonds (distance) P-C4' energy: -72.213
flat angles C4'-P-C4' energy: -73.938
flat angles P-C4'-P energy: -49.851
tors. eta vs tors. theta energy: -95.289
Dist. restrs. and SS energy: 2.136 (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: 8
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -1125.773071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.773071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.747939 (E_RNA)
where:
Base-Base interactions energy: -805.820
where: short stacking energy: -340.352
Base-Backbone interact. energy: -0.753
local terms energy: -320.174812
where:
bonds (distance) C4'-P energy: -65.428
bonds (distance) P-C4' energy: -49.413
flat angles C4'-P-C4' energy: -69.949
flat angles P-C4'-P energy: -49.018
tors. eta vs tors. theta energy: -86.367
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: 7, replica: 6
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -1052.439337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.439337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.561708 (E_RNA)
where:
Base-Base interactions energy: -722.766
where: short stacking energy: -305.483
Base-Backbone interact. energy: -0.998
local terms energy: -330.797487
where:
bonds (distance) C4'-P energy: -69.949
bonds (distance) P-C4' energy: -62.199
flat angles C4'-P-C4' energy: -75.854
flat angles P-C4'-P energy: -41.011
tors. eta vs tors. theta energy: -81.784
Dist. restrs. and SS energy: 2.122 (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: 136
Temperature: 1.250000
Total energy: -1026.541122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.541122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.420055 (E_RNA)
where:
Base-Base interactions energy: -746.157
where: short stacking energy: -302.062
Base-Backbone interact. energy: 2.585
local terms energy: -283.847917
where:
bonds (distance) C4'-P energy: -56.976
bonds (distance) P-C4' energy: -37.434
flat angles C4'-P-C4' energy: -59.207
flat angles P-C4'-P energy: -51.691
tors. eta vs tors. theta energy: -78.540
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -957.076281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.076281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.869843 (E_RNA)
where:
Base-Base interactions energy: -671.174
where: short stacking energy: -273.239
Base-Backbone interact. energy: 0.517
local terms energy: -289.212010
where:
bonds (distance) C4'-P energy: -58.768
bonds (distance) P-C4' energy: -55.242
flat angles C4'-P-C4' energy: -54.458
flat angles P-C4'-P energy: -46.530
tors. eta vs tors. theta energy: -74.214
Dist. restrs. and SS energy: 2.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -936.655809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.655809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.461245 (E_RNA)
where:
Base-Base interactions energy: -673.726
where: short stacking energy: -269.259
Base-Backbone interact. energy: -2.138
local terms energy: -262.597217
where:
bonds (distance) C4'-P energy: -44.011
bonds (distance) P-C4' energy: -56.751
flat angles C4'-P-C4' energy: -58.577
flat angles P-C4'-P energy: -32.210
tors. eta vs tors. theta energy: -71.049
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -1331.918158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.918158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.762874 (E_RNA)
where:
Base-Base interactions energy: -941.673
where: short stacking energy: -398.121
Base-Backbone interact. energy: -2.155
local terms energy: -388.934286
where:
bonds (distance) C4'-P energy: -68.071
bonds (distance) P-C4' energy: -65.183
flat angles C4'-P-C4' energy: -80.918
flat angles P-C4'-P energy: -57.674
tors. eta vs tors. theta energy: -117.089
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: 2, replica: 9
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -1275.088675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.088675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.699682 (E_RNA)
where:
Base-Base interactions energy: -887.909
where: short stacking energy: -377.668
Base-Backbone interact. energy: -0.996
local terms energy: -386.794363
where:
bonds (distance) C4'-P energy: -72.847
bonds (distance) P-C4' energy: -72.493
flat angles C4'-P-C4' energy: -76.665
flat angles P-C4'-P energy: -50.810
tors. eta vs tors. theta energy: -113.980
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -1266.774236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.774236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.742014 (E_RNA)
where:
Base-Base interactions energy: -894.994
where: short stacking energy: -380.232
Base-Backbone interact. energy: -0.401
local terms energy: -372.347942
where:
bonds (distance) C4'-P energy: -70.758
bonds (distance) P-C4' energy: -61.895
flat angles C4'-P-C4' energy: -78.384
flat angles P-C4'-P energy: -55.935
tors. eta vs tors. theta energy: -105.376
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: 4, replica: 1
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -1219.241881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.241881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.873874 (E_RNA)
where:
Base-Base interactions energy: -873.129
where: short stacking energy: -371.711
Base-Backbone interact. energy: -1.173
local terms energy: -347.571220
where:
bonds (distance) C4'-P energy: -61.459
bonds (distance) P-C4' energy: -54.926
flat angles C4'-P-C4' energy: -72.373
flat angles P-C4'-P energy: -47.629
tors. eta vs tors. theta energy: -111.185
Dist. restrs. and SS energy: 2.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -1115.669093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.669093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.977741 (E_RNA)
where:
Base-Base interactions energy: -790.380
where: short stacking energy: -328.497
Base-Backbone interact. energy: -0.509
local terms energy: -325.088533
where:
bonds (distance) C4'-P energy: -65.751
bonds (distance) P-C4' energy: -52.037
flat angles C4'-P-C4' energy: -69.661
flat angles P-C4'-P energy: -50.892
tors. eta vs tors. theta energy: -86.748
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -1113.647106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.647106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.064407 (E_RNA)
where:
Base-Base interactions energy: -799.560
where: short stacking energy: -325.641
Base-Backbone interact. energy: -1.953
local terms energy: -313.551815
where:
bonds (distance) C4'-P energy: -52.513
bonds (distance) P-C4' energy: -55.904
flat angles C4'-P-C4' energy: -71.745
flat angles P-C4'-P energy: -43.053
tors. eta vs tors. theta energy: -90.337
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: 7, replica: 6
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -1066.898761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.898761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.123494 (E_RNA)
where:
Base-Base interactions energy: -741.905
where: short stacking energy: -321.880
Base-Backbone interact. energy: -0.475
local terms energy: -327.743859
where:
bonds (distance) C4'-P energy: -63.760
bonds (distance) P-C4' energy: -64.158
flat angles C4'-P-C4' energy: -66.345
flat angles P-C4'-P energy: -45.695
tors. eta vs tors. theta energy: -87.786
Dist. restrs. and SS energy: 3.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -975.209391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.209391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.050790 (E_RNA)
where:
Base-Base interactions energy: -692.952
where: short stacking energy: -263.958
Base-Backbone interact. energy: -1.368
local terms energy: -281.730811
where:
bonds (distance) C4'-P energy: -49.579
bonds (distance) P-C4' energy: -55.476
flat angles C4'-P-C4' energy: -67.782
flat angles P-C4'-P energy: -40.709
tors. eta vs tors. theta energy: -68.185
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -966.073673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.073673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.711236 (E_RNA)
where:
Base-Base interactions energy: -688.797
where: short stacking energy: -276.831
Base-Backbone interact. energy: -0.817
local terms energy: -278.096942
where:
bonds (distance) C4'-P energy: -54.602
bonds (distance) P-C4' energy: -58.362
flat angles C4'-P-C4' energy: -62.271
flat angles P-C4'-P energy: -33.828
tors. eta vs tors. theta energy: -69.035
Dist. restrs. and SS energy: 1.638 (S_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: 137
Temperature: 1.350000
Total energy: -922.018824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.018824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.596806 (E_RNA)
where:
Base-Base interactions energy: -663.254
where: short stacking energy: -259.829
Base-Backbone interact. energy: -1.234
local terms energy: -259.108433
where:
bonds (distance) C4'-P energy: -59.513
bonds (distance) P-C4' energy: -61.110
flat angles C4'-P-C4' energy: -44.653
flat angles P-C4'-P energy: -27.032
tors. eta vs tors. theta energy: -66.800
Dist. restrs. and SS energy: 1.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1331.979221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.979221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.615634 (E_RNA)
where:
Base-Base interactions energy: -957.213
where: short stacking energy: -383.314
Base-Backbone interact. energy: -2.258
local terms energy: -373.144410
where:
bonds (distance) C4'-P energy: -67.347
bonds (distance) P-C4' energy: -59.509
flat angles C4'-P-C4' energy: -78.190
flat angles P-C4'-P energy: -56.073
tors. eta vs tors. theta energy: -112.026
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: 2, replica: 9
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -1276.594861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.594861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.800114 (E_RNA)
where:
Base-Base interactions energy: -914.123
where: short stacking energy: -371.434
Base-Backbone interact. energy: -0.088
local terms energy: -363.589620
where:
bonds (distance) C4'-P energy: -63.581
bonds (distance) P-C4' energy: -68.797
flat angles C4'-P-C4' energy: -73.650
flat angles P-C4'-P energy: -55.509
tors. eta vs tors. theta energy: -102.053
Dist. restrs. and SS energy: 1.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -1248.680729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.680729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.548332 (E_RNA)
where:
Base-Base interactions energy: -869.199
where: short stacking energy: -357.128
Base-Backbone interact. energy: -1.859
local terms energy: -378.489463
where:
bonds (distance) C4'-P energy: -66.477
bonds (distance) P-C4' energy: -68.935
flat angles C4'-P-C4' energy: -78.659
flat angles P-C4'-P energy: -54.775
tors. eta vs tors. theta energy: -109.644
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: 4, replica: 5
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -1234.824538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.824538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.741023 (E_RNA)
where:
Base-Base interactions energy: -877.586
where: short stacking energy: -369.046
Base-Backbone interact. energy: -0.816
local terms energy: -357.338859
where:
bonds (distance) C4'-P energy: -58.553
bonds (distance) P-C4' energy: -65.553
flat angles C4'-P-C4' energy: -80.470
flat angles P-C4'-P energy: -51.290
tors. eta vs tors. theta energy: -101.472
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: 5, replica: 8
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -1113.076186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.076186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.856669 (E_RNA)
where:
Base-Base interactions energy: -778.095
where: short stacking energy: -316.615
Base-Backbone interact. energy: -0.272
local terms energy: -335.490135
where:
bonds (distance) C4'-P energy: -57.699
bonds (distance) P-C4' energy: -65.209
flat angles C4'-P-C4' energy: -68.741
flat angles P-C4'-P energy: -49.334
tors. eta vs tors. theta energy: -94.507
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: 10
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -1064.067392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.067392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.166931 (E_RNA)
where:
Base-Base interactions energy: -765.456
where: short stacking energy: -315.751
Base-Backbone interact. energy: -1.704
local terms energy: -298.006846
where:
bonds (distance) C4'-P energy: -56.554
bonds (distance) P-C4' energy: -53.494
flat angles C4'-P-C4' energy: -59.572
flat angles P-C4'-P energy: -51.349
tors. eta vs tors. theta energy: -77.038
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: 7, replica: 6
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -1079.601936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.601936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.462099 (E_RNA)
where:
Base-Base interactions energy: -764.819
where: short stacking energy: -315.197
Base-Backbone interact. energy: -0.263
local terms energy: -316.380012
where:
bonds (distance) C4'-P energy: -50.977
bonds (distance) P-C4' energy: -65.335
flat angles C4'-P-C4' energy: -68.923
flat angles P-C4'-P energy: -37.434
tors. eta vs tors. theta energy: -93.711
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: 8, replica: 4
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -1010.309780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.309780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.341143 (E_RNA)
where:
Base-Base interactions energy: -706.156
where: short stacking energy: -287.794
Base-Backbone interact. energy: 0.186
local terms energy: -306.371394
where:
bonds (distance) C4'-P energy: -52.373
bonds (distance) P-C4' energy: -58.158
flat angles C4'-P-C4' energy: -74.352
flat angles P-C4'-P energy: -48.414
tors. eta vs tors. theta energy: -73.074
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -948.679131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.679131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.491855 (E_RNA)
where:
Base-Base interactions energy: -658.887
where: short stacking energy: -273.631
Base-Backbone interact. energy: -0.798
local terms energy: -293.806401
where:
bonds (distance) C4'-P energy: -59.729
bonds (distance) P-C4' energy: -58.401
flat angles C4'-P-C4' energy: -62.670
flat angles P-C4'-P energy: -40.772
tors. eta vs tors. theta energy: -72.235
Dist. restrs. and SS energy: 4.813 (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: 3
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -909.591057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.591057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.484763 (E_RNA)
where:
Base-Base interactions energy: -651.906
where: short stacking energy: -254.923
Base-Backbone interact. energy: -3.701
local terms energy: -256.877737
where:
bonds (distance) C4'-P energy: -52.230
bonds (distance) P-C4' energy: -49.011
flat angles C4'-P-C4' energy: -54.796
flat angles P-C4'-P energy: -38.633
tors. eta vs tors. theta energy: -62.207
Dist. restrs. and SS energy: 2.894 (S_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: 139
Temperature: 0.900000
Total energy: -1351.517050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.517050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.952978 (E_RNA)
where:
Base-Base interactions energy: -950.398
where: short stacking energy: -396.196
Base-Backbone interact. energy: -0.647
local terms energy: -400.907829
where:
bonds (distance) C4'-P energy: -67.094
bonds (distance) P-C4' energy: -73.004
flat angles C4'-P-C4' energy: -80.922
flat angles P-C4'-P energy: -55.641
tors. eta vs tors. theta energy: -124.246
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: 2, replica: 1
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -1264.443975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.443975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.264422 (E_RNA)
where:
Base-Base interactions energy: -897.912
where: short stacking energy: -393.193
Base-Backbone interact. energy: 3.160
local terms energy: -370.512357
where:
bonds (distance) C4'-P energy: -64.859
bonds (distance) P-C4' energy: -54.146
flat angles C4'-P-C4' energy: -78.894
flat angles P-C4'-P energy: -53.742
tors. eta vs tors. theta energy: -118.871
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: 3, replica: 9
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -1242.142300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.142300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.746776 (E_RNA)
where:
Base-Base interactions energy: -898.741
where: short stacking energy: -367.639
Base-Backbone interact. energy: -0.994
local terms energy: -343.011747
where:
bonds (distance) C4'-P energy: -54.463
bonds (distance) P-C4' energy: -65.122
flat angles C4'-P-C4' energy: -72.309
flat angles P-C4'-P energy: -41.199
tors. eta vs tors. theta energy: -109.920
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: 4, replica: 5
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -1243.927395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.927395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.010586 (E_RNA)
where:
Base-Base interactions energy: -877.941
where: short stacking energy: -362.998
Base-Backbone interact. energy: -1.499
local terms energy: -365.570451
where:
bonds (distance) C4'-P energy: -61.077
bonds (distance) P-C4' energy: -67.696
flat angles C4'-P-C4' energy: -72.086
flat angles P-C4'-P energy: -56.971
tors. eta vs tors. theta energy: -107.740
Dist. restrs. and SS energy: 1.083 (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: 8
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -1129.950531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.950531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.251149 (E_RNA)
where:
Base-Base interactions energy: -786.181
where: short stacking energy: -330.835
Base-Backbone interact. energy: -0.450
local terms energy: -344.619680
where:
bonds (distance) C4'-P energy: -62.840
bonds (distance) P-C4' energy: -61.285
flat angles C4'-P-C4' energy: -76.538
flat angles P-C4'-P energy: -48.135
tors. eta vs tors. theta energy: -95.822
Dist. restrs. and SS energy: 1.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -1095.995647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.995647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.945312 (E_RNA)
where:
Base-Base interactions energy: -783.166
where: short stacking energy: -329.592
Base-Backbone interact. energy: -0.501
local terms energy: -313.278050
where:
bonds (distance) C4'-P energy: -45.841
bonds (distance) P-C4' energy: -65.609
flat angles C4'-P-C4' energy: -66.533
flat angles P-C4'-P energy: -44.815
tors. eta vs tors. theta energy: -90.481
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -1063.318758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.318758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.081895 (E_RNA)
where:
Base-Base interactions energy: -758.635
where: short stacking energy: -306.139
Base-Backbone interact. energy: -0.165
local terms energy: -305.282052
where:
bonds (distance) C4'-P energy: -52.088
bonds (distance) P-C4' energy: -54.772
flat angles C4'-P-C4' energy: -69.242
flat angles P-C4'-P energy: -47.898
tors. eta vs tors. theta energy: -81.282
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: 2
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -972.125059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.125059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.173156 (E_RNA)
where:
Base-Base interactions energy: -682.586
where: short stacking energy: -275.914
Base-Backbone interact. energy: 6.489
local terms energy: -297.076672
where:
bonds (distance) C4'-P energy: -54.962
bonds (distance) P-C4' energy: -63.429
flat angles C4'-P-C4' energy: -63.635
flat angles P-C4'-P energy: -51.402
tors. eta vs tors. theta energy: -63.649
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: 139
Temperature: 1.300000
Total energy: -973.040840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.040840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.477057 (E_RNA)
where:
Base-Base interactions energy: -692.566
where: short stacking energy: -283.781
Base-Backbone interact. energy: -1.683
local terms energy: -282.228466
where:
bonds (distance) C4'-P energy: -50.244
bonds (distance) P-C4' energy: -57.019
flat angles C4'-P-C4' energy: -63.484
flat angles P-C4'-P energy: -41.836
tors. eta vs tors. theta energy: -69.645
Dist. restrs. and SS energy: 3.436 (S_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: 139
Temperature: 1.350000
Total energy: -934.046394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.046394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.904919 (E_RNA)
where:
Base-Base interactions energy: -679.645
where: short stacking energy: -271.190
Base-Backbone interact. energy: 1.211
local terms energy: -258.355574
where:
bonds (distance) C4'-P energy: -56.743
bonds (distance) P-C4' energy: -55.497
flat angles C4'-P-C4' energy: -49.498
flat angles P-C4'-P energy: -36.111
tors. eta vs tors. theta energy: -60.507
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1328.887505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.887505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.301021 (E_RNA)
where:
Base-Base interactions energy: -940.513
where: short stacking energy: -394.117
Base-Backbone interact. energy: -1.034
local terms energy: -387.754004
where:
bonds (distance) C4'-P energy: -71.684
bonds (distance) P-C4' energy: -63.802
flat angles C4'-P-C4' energy: -79.568
flat angles P-C4'-P energy: -60.664
tors. eta vs tors. theta energy: -112.036
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: 2, replica: 1
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -1246.123878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.123878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.735252 (E_RNA)
where:
Base-Base interactions energy: -881.658
where: short stacking energy: -361.163
Base-Backbone interact. energy: -0.249
local terms energy: -364.828303
where:
bonds (distance) C4'-P energy: -60.346
bonds (distance) P-C4' energy: -66.908
flat angles C4'-P-C4' energy: -76.486
flat angles P-C4'-P energy: -52.022
tors. eta vs tors. theta energy: -109.067
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -1258.863718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.863718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.096487 (E_RNA)
where:
Base-Base interactions energy: -900.867
where: short stacking energy: -372.048
Base-Backbone interact. energy: -0.461
local terms energy: -358.767740
where:
bonds (distance) C4'-P energy: -63.639
bonds (distance) P-C4' energy: -60.575
flat angles C4'-P-C4' energy: -75.026
flat angles P-C4'-P energy: -53.834
tors. eta vs tors. theta energy: -105.693
Dist. restrs. and SS energy: 1.233 (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: 5
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -1235.263932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.263932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.666190 (E_RNA)
where:
Base-Base interactions energy: -888.336
where: short stacking energy: -357.963
Base-Backbone interact. energy: -0.399
local terms energy: -347.930762
where:
bonds (distance) C4'-P energy: -63.646
bonds (distance) P-C4' energy: -71.850
flat angles C4'-P-C4' energy: -58.927
flat angles P-C4'-P energy: -50.268
tors. eta vs tors. theta energy: -103.240
Dist. restrs. and SS energy: 1.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -1132.317157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.317157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.130783 (E_RNA)
where:
Base-Base interactions energy: -784.510
where: short stacking energy: -329.154
Base-Backbone interact. energy: -1.802
local terms energy: -346.818065
where:
bonds (distance) C4'-P energy: -64.215
bonds (distance) P-C4' energy: -62.182
flat angles C4'-P-C4' energy: -67.473
flat angles P-C4'-P energy: -55.951
tors. eta vs tors. theta energy: -96.998
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: 6
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -1134.573538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.573538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.182820 (E_RNA)
where:
Base-Base interactions energy: -782.708
where: short stacking energy: -341.266
Base-Backbone interact. energy: -2.061
local terms energy: -351.413304
where:
bonds (distance) C4'-P energy: -52.371
bonds (distance) P-C4' energy: -66.533
flat angles C4'-P-C4' energy: -73.899
flat angles P-C4'-P energy: -55.546
tors. eta vs tors. theta energy: -103.064
Dist. restrs. and SS energy: 1.609 (S_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: 140
Temperature: 1.200000
Total energy: -1088.100862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.100862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.773795 (E_RNA)
where:
Base-Base interactions energy: -769.060
where: short stacking energy: -327.969
Base-Backbone interact. energy: -0.839
local terms energy: -318.874486
where:
bonds (distance) C4'-P energy: -46.801
bonds (distance) P-C4' energy: -55.022
flat angles C4'-P-C4' energy: -77.825
flat angles P-C4'-P energy: -45.318
tors. eta vs tors. theta energy: -93.909
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: 8, replica: 2
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -1002.297489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.297489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.321248 (E_RNA)
where:
Base-Base interactions energy: -699.394
where: short stacking energy: -278.662
Base-Backbone interact. energy: -0.169
local terms energy: -304.758390
where:
bonds (distance) C4'-P energy: -62.111
bonds (distance) P-C4' energy: -59.456
flat angles C4'-P-C4' energy: -63.369
flat angles P-C4'-P energy: -44.242
tors. eta vs tors. theta energy: -75.579
Dist. restrs. and SS energy: 2.024 (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: 3
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -941.459287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.459287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.560080 (E_RNA)
where:
Base-Base interactions energy: -690.608
where: short stacking energy: -263.774
Base-Backbone interact. energy: 0.560
local terms energy: -253.512048
where:
bonds (distance) C4'-P energy: -27.986
bonds (distance) P-C4' energy: -59.551
flat angles C4'-P-C4' energy: -65.036
flat angles P-C4'-P energy: -43.402
tors. eta vs tors. theta energy: -57.537
Dist. restrs. and SS energy: 2.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -938.937890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.937890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.243452 (E_RNA)
where:
Base-Base interactions energy: -663.523
where: short stacking energy: -264.289
Base-Backbone interact. energy: 0.257
local terms energy: -276.977323
where:
bonds (distance) C4'-P energy: -49.678
bonds (distance) P-C4' energy: -52.174
flat angles C4'-P-C4' energy: -65.643
flat angles P-C4'-P energy: -38.490
tors. eta vs tors. theta energy: -70.993
Dist. restrs. and SS energy: 1.306 (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: 141
Temperature: 0.900000
Total energy: -1321.039766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.039766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.853581 (E_RNA)
where:
Base-Base interactions energy: -933.400
where: short stacking energy: -387.192
Base-Backbone interact. energy: 0.869
local terms energy: -389.322528
where:
bonds (distance) C4'-P energy: -78.738
bonds (distance) P-C4' energy: -58.160
flat angles C4'-P-C4' energy: -79.770
flat angles P-C4'-P energy: -59.977
tors. eta vs tors. theta energy: -112.679
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: 2, replica: 9
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -1280.913377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.913377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.382806 (E_RNA)
where:
Base-Base interactions energy: -929.183
where: short stacking energy: -382.110
Base-Backbone interact. energy: -0.789
local terms energy: -351.411387
where:
bonds (distance) C4'-P energy: -57.549
bonds (distance) P-C4' energy: -66.634
flat angles C4'-P-C4' energy: -72.351
flat angles P-C4'-P energy: -48.462
tors. eta vs tors. theta energy: -106.416
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -1255.275914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.275914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.475198 (E_RNA)
where:
Base-Base interactions energy: -890.430
where: short stacking energy: -372.604
Base-Backbone interact. energy: 1.011
local terms energy: -367.055387
where:
bonds (distance) C4'-P energy: -57.044
bonds (distance) P-C4' energy: -59.237
flat angles C4'-P-C4' energy: -80.823
flat angles P-C4'-P energy: -57.277
tors. eta vs tors. theta energy: -112.676
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -1234.164950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.164950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.030714 (E_RNA)
where:
Base-Base interactions energy: -869.818
where: short stacking energy: -359.657
Base-Backbone interact. energy: -0.344
local terms energy: -364.869066
where:
bonds (distance) C4'-P energy: -58.007
bonds (distance) P-C4' energy: -68.495
flat angles C4'-P-C4' energy: -72.610
flat angles P-C4'-P energy: -56.655
tors. eta vs tors. theta energy: -109.102
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: 5, replica: 8
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -1133.741654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.741654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.075277 (E_RNA)
where:
Base-Base interactions energy: -786.664
where: short stacking energy: -341.049
Base-Backbone interact. energy: -0.077
local terms energy: -347.334302
where:
bonds (distance) C4'-P energy: -54.449
bonds (distance) P-C4' energy: -56.699
flat angles C4'-P-C4' energy: -79.527
flat angles P-C4'-P energy: -55.757
tors. eta vs tors. theta energy: -100.902
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: 6
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -1103.118194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.118194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.450420 (E_RNA)
where:
Base-Base interactions energy: -766.941
where: short stacking energy: -314.027
Base-Backbone interact. energy: -1.711
local terms energy: -334.797790
where:
bonds (distance) C4'-P energy: -67.162
bonds (distance) P-C4' energy: -65.096
flat angles C4'-P-C4' energy: -73.079
flat angles P-C4'-P energy: -41.029
tors. eta vs tors. theta energy: -88.431
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -1079.631260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.631260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.086771 (E_RNA)
where:
Base-Base interactions energy: -761.774
where: short stacking energy: -295.544
Base-Backbone interact. energy: -3.863
local terms energy: -314.449776
where:
bonds (distance) C4'-P energy: -66.582
bonds (distance) P-C4' energy: -62.958
flat angles C4'-P-C4' energy: -70.033
flat angles P-C4'-P energy: -36.536
tors. eta vs tors. theta energy: -78.341
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -982.177737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.177737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.652333 (E_RNA)
where:
Base-Base interactions energy: -706.266
where: short stacking energy: -275.522
Base-Backbone interact. energy: -0.727
local terms energy: -277.108048
where:
bonds (distance) C4'-P energy: -44.610
bonds (distance) P-C4' energy: -52.954
flat angles C4'-P-C4' energy: -63.313
flat angles P-C4'-P energy: -39.750
tors. eta vs tors. theta energy: -76.481
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -949.341065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.341065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.666192 (E_RNA)
where:
Base-Base interactions energy: -677.924
where: short stacking energy: -279.373
Base-Backbone interact. energy: 12.720
local terms energy: -286.462236
where:
bonds (distance) C4'-P energy: -56.410
bonds (distance) P-C4' energy: -61.298
flat angles C4'-P-C4' energy: -62.587
flat angles P-C4'-P energy: -43.340
tors. eta vs tors. theta energy: -62.828
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -906.840216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.840216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.799429 (E_RNA)
where:
Base-Base interactions energy: -659.387
where: short stacking energy: -257.544
Base-Backbone interact. energy: -1.034
local terms energy: -252.379158
where:
bonds (distance) C4'-P energy: -51.036
bonds (distance) P-C4' energy: -55.555
flat angles C4'-P-C4' energy: -56.666
flat angles P-C4'-P energy: -33.097
tors. eta vs tors. theta energy: -56.024
Dist. restrs. and SS energy: 5.959 (S_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: 142
Temperature: 0.900000
Total energy: -1337.156540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.156540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.164251 (E_RNA)
where:
Base-Base interactions energy: -955.187
where: short stacking energy: -385.400
Base-Backbone interact. energy: -1.310
local terms energy: -381.667158
where:
bonds (distance) C4'-P energy: -66.261
bonds (distance) P-C4' energy: -57.931
flat angles C4'-P-C4' energy: -79.301
flat angles P-C4'-P energy: -59.912
tors. eta vs tors. theta energy: -118.262
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -1275.084169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.084169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.770485 (E_RNA)
where:
Base-Base interactions energy: -901.786
where: short stacking energy: -389.441
Base-Backbone interact. energy: -0.622
local terms energy: -373.362864
where:
bonds (distance) C4'-P energy: -65.614
bonds (distance) P-C4' energy: -62.679
flat angles C4'-P-C4' energy: -82.231
flat angles P-C4'-P energy: -56.069
tors. eta vs tors. theta energy: -106.770
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -1262.048009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.048009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.164395 (E_RNA)
where:
Base-Base interactions energy: -897.357
where: short stacking energy: -363.021
Base-Backbone interact. energy: -0.332
local terms energy: -365.475373
where:
bonds (distance) C4'-P energy: -56.190
bonds (distance) P-C4' energy: -70.752
flat angles C4'-P-C4' energy: -81.945
flat angles P-C4'-P energy: -58.060
tors. eta vs tors. theta energy: -98.529
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: 1
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -1203.362511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.362511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.430286 (E_RNA)
where:
Base-Base interactions energy: -853.488
where: short stacking energy: -364.901
Base-Backbone interact. energy: 0.191
local terms energy: -351.133773
where:
bonds (distance) C4'-P energy: -56.178
bonds (distance) P-C4' energy: -61.823
flat angles C4'-P-C4' energy: -71.380
flat angles P-C4'-P energy: -49.397
tors. eta vs tors. theta energy: -112.356
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: 5, replica: 8
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -1136.531971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.531971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.519871 (E_RNA)
where:
Base-Base interactions energy: -795.922
where: short stacking energy: -334.028
Base-Backbone interact. energy: -0.679
local terms energy: -340.919048
where:
bonds (distance) C4'-P energy: -58.743
bonds (distance) P-C4' energy: -69.593
flat angles C4'-P-C4' energy: -72.709
flat angles P-C4'-P energy: -46.457
tors. eta vs tors. theta energy: -93.417
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: 6, replica: 6
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -1075.820950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.820950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.820415 (E_RNA)
where:
Base-Base interactions energy: -761.892
where: short stacking energy: -320.414
Base-Backbone interact. energy: -1.473
local terms energy: -313.455001
where:
bonds (distance) C4'-P energy: -52.592
bonds (distance) P-C4' energy: -62.991
flat angles C4'-P-C4' energy: -68.171
flat angles P-C4'-P energy: -42.322
tors. eta vs tors. theta energy: -87.380
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: 7, replica: 10
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -1086.246658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.246658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.308709 (E_RNA)
where:
Base-Base interactions energy: -780.089
where: short stacking energy: -329.397
Base-Backbone interact. energy: -1.144
local terms energy: -307.076163
where:
bonds (distance) C4'-P energy: -59.082
bonds (distance) P-C4' energy: -46.042
flat angles C4'-P-C4' energy: -68.005
flat angles P-C4'-P energy: -41.750
tors. eta vs tors. theta energy: -92.197
Dist. restrs. and SS energy: 2.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -991.149808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.149808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.839772 (E_RNA)
where:
Base-Base interactions energy: -709.886
where: short stacking energy: -278.783
Base-Backbone interact. energy: 2.220
local terms energy: -285.173723
where:
bonds (distance) C4'-P energy: -47.752
bonds (distance) P-C4' energy: -60.429
flat angles C4'-P-C4' energy: -62.651
flat angles P-C4'-P energy: -50.547
tors. eta vs tors. theta energy: -63.795
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -939.461964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.461964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.996640 (E_RNA)
where:
Base-Base interactions energy: -661.342
where: short stacking energy: -272.995
Base-Backbone interact. energy: -1.747
local terms energy: -282.907482
where:
bonds (distance) C4'-P energy: -48.475
bonds (distance) P-C4' energy: -60.110
flat angles C4'-P-C4' energy: -67.853
flat angles P-C4'-P energy: -34.742
tors. eta vs tors. theta energy: -71.728
Dist. restrs. and SS energy: 6.535 (S_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: -937.633240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.633240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.803891 (E_RNA)
where:
Base-Base interactions energy: -685.931
where: short stacking energy: -272.423
Base-Backbone interact. energy: -0.759
local terms energy: -252.113607
where:
bonds (distance) C4'-P energy: -36.802
bonds (distance) P-C4' energy: -33.646
flat angles C4'-P-C4' energy: -70.014
flat angles P-C4'-P energy: -38.079
tors. eta vs tors. theta energy: -73.573
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: 7
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1337.414096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.414096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.912450 (E_RNA)
where:
Base-Base interactions energy: -953.727
where: short stacking energy: -392.717
Base-Backbone interact. energy: -0.895
local terms energy: -384.290236
where:
bonds (distance) C4'-P energy: -69.361
bonds (distance) P-C4' energy: -66.083
flat angles C4'-P-C4' energy: -77.268
flat angles P-C4'-P energy: -59.784
tors. eta vs tors. theta energy: -111.795
Dist. restrs. and SS energy: 1.498 (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: 5
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -1278.970201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.970201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.650283 (E_RNA)
where:
Base-Base interactions energy: -907.586
where: short stacking energy: -377.693
Base-Backbone interact. energy: -1.472
local terms energy: -370.592311
where:
bonds (distance) C4'-P energy: -62.436
bonds (distance) P-C4' energy: -64.470
flat angles C4'-P-C4' energy: -77.884
flat angles P-C4'-P energy: -58.194
tors. eta vs tors. theta energy: -107.608
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: 3, replica: 9
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -1256.223338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.223338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.747455 (E_RNA)
where:
Base-Base interactions energy: -883.201
where: short stacking energy: -373.122
Base-Backbone interact. energy: -0.372
local terms energy: -373.174044
where:
bonds (distance) C4'-P energy: -63.777
bonds (distance) P-C4' energy: -69.969
flat angles C4'-P-C4' energy: -73.648
flat angles P-C4'-P energy: -51.935
tors. eta vs tors. theta energy: -113.845
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: 4, replica: 1
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -1212.559081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.559081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.634091 (E_RNA)
where:
Base-Base interactions energy: -846.645
where: short stacking energy: -360.674
Base-Backbone interact. energy: 1.012
local terms energy: -368.001609
where:
bonds (distance) C4'-P energy: -60.517
bonds (distance) P-C4' energy: -72.521
flat angles C4'-P-C4' energy: -79.006
flat angles P-C4'-P energy: -50.745
tors. eta vs tors. theta energy: -105.213
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: 8
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -1139.458490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.458490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.155090 (E_RNA)
where:
Base-Base interactions energy: -816.664
where: short stacking energy: -338.362
Base-Backbone interact. energy: -2.113
local terms energy: -321.378797
where:
bonds (distance) C4'-P energy: -62.718
bonds (distance) P-C4' energy: -53.836
flat angles C4'-P-C4' energy: -66.838
flat angles P-C4'-P energy: -45.409
tors. eta vs tors. theta energy: -92.578
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: 6, replica: 10
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -1093.551378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.551378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.116819 (E_RNA)
where:
Base-Base interactions energy: -766.409
where: short stacking energy: -331.611
Base-Backbone interact. energy: 0.274
local terms energy: -328.981730
where:
bonds (distance) C4'-P energy: -56.104
bonds (distance) P-C4' energy: -64.603
flat angles C4'-P-C4' energy: -67.877
flat angles P-C4'-P energy: -45.703
tors. eta vs tors. theta energy: -94.695
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: 7, replica: 6
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -1076.868775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.868775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.302771 (E_RNA)
where:
Base-Base interactions energy: -745.997
where: short stacking energy: -316.556
Base-Backbone interact. energy: -0.768
local terms energy: -330.538074
where:
bonds (distance) C4'-P energy: -54.586
bonds (distance) P-C4' energy: -61.191
flat angles C4'-P-C4' energy: -72.695
flat angles P-C4'-P energy: -46.641
tors. eta vs tors. theta energy: -95.425
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: 2
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -983.583621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.583621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.352890 (E_RNA)
where:
Base-Base interactions energy: -706.290
where: short stacking energy: -284.356
Base-Backbone interact. energy: 7.680
local terms energy: -285.742884
where:
bonds (distance) C4'-P energy: -59.733
bonds (distance) P-C4' energy: -60.980
flat angles C4'-P-C4' energy: -66.019
flat angles P-C4'-P energy: -31.216
tors. eta vs tors. theta energy: -67.795
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: 9, replica: 3
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -946.983534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.983534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.977163 (E_RNA)
where:
Base-Base interactions energy: -667.114
where: short stacking energy: -274.425
Base-Backbone interact. energy: -2.732
local terms energy: -280.131441
where:
bonds (distance) C4'-P energy: -60.030
bonds (distance) P-C4' energy: -44.865
flat angles C4'-P-C4' energy: -61.714
flat angles P-C4'-P energy: -41.471
tors. eta vs tors. theta energy: -72.052
Dist. restrs. and SS energy: 2.994 (S_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: -921.617890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.617890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.851482 (E_RNA)
where:
Base-Base interactions energy: -670.834
where: short stacking energy: -271.607
Base-Backbone interact. energy: -0.495
local terms energy: -252.522475
where:
bonds (distance) C4'-P energy: -38.984
bonds (distance) P-C4' energy: -52.497
flat angles C4'-P-C4' energy: -62.030
flat angles P-C4'-P energy: -28.915
tors. eta vs tors. theta energy: -70.095
Dist. restrs. and SS energy: 2.234 (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: 7
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -1318.618203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.618203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.599421 (E_RNA)
where:
Base-Base interactions energy: -947.822
where: short stacking energy: -374.272
Base-Backbone interact. energy: -1.041
local terms energy: -370.735760
where:
bonds (distance) C4'-P energy: -65.180
bonds (distance) P-C4' energy: -60.204
flat angles C4'-P-C4' energy: -73.872
flat angles P-C4'-P energy: -56.975
tors. eta vs tors. theta energy: -114.504
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: 2, replica: 5
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -1264.256545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.256545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.349044 (E_RNA)
where:
Base-Base interactions energy: -904.736
where: short stacking energy: -367.450
Base-Backbone interact. energy: -0.979
local terms energy: -360.534317
where:
bonds (distance) C4'-P energy: -50.461
bonds (distance) P-C4' energy: -72.234
flat angles C4'-P-C4' energy: -76.858
flat angles P-C4'-P energy: -55.070
tors. eta vs tors. theta energy: -105.911
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -1269.733544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.733544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.087710 (E_RNA)
where:
Base-Base interactions energy: -895.295
where: short stacking energy: -373.796
Base-Backbone interact. energy: -0.430
local terms energy: -374.362883
where:
bonds (distance) C4'-P energy: -69.379
bonds (distance) P-C4' energy: -59.105
flat angles C4'-P-C4' energy: -76.745
flat angles P-C4'-P energy: -54.954
tors. eta vs tors. theta energy: -114.180
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: 1
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -1217.585199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.585199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.022432 (E_RNA)
where:
Base-Base interactions energy: -853.669
where: short stacking energy: -350.169
Base-Backbone interact. energy: -0.487
local terms energy: -363.866201
where:
bonds (distance) C4'-P energy: -67.133
bonds (distance) P-C4' energy: -62.658
flat angles C4'-P-C4' energy: -80.211
flat angles P-C4'-P energy: -49.873
tors. eta vs tors. theta energy: -103.991
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: 5, replica: 8
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -1142.060672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.060672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.346320 (E_RNA)
where:
Base-Base interactions energy: -798.600
where: short stacking energy: -312.773
Base-Backbone interact. energy: -0.180
local terms energy: -345.566078
where:
bonds (distance) C4'-P energy: -59.160
bonds (distance) P-C4' energy: -61.197
flat angles C4'-P-C4' energy: -74.175
flat angles P-C4'-P energy: -53.416
tors. eta vs tors. theta energy: -97.618
Dist. restrs. and SS energy: 2.286 (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: 10
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -1115.821065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.821065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.241707 (E_RNA)
where:
Base-Base interactions energy: -772.531
where: short stacking energy: -314.901
Base-Backbone interact. energy: 0.088
local terms energy: -343.798494
where:
bonds (distance) C4'-P energy: -68.079
bonds (distance) P-C4' energy: -63.834
flat angles C4'-P-C4' energy: -68.314
flat angles P-C4'-P energy: -41.967
tors. eta vs tors. theta energy: -101.605
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -1098.558383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.558383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.760975 (E_RNA)
where:
Base-Base interactions energy: -763.123
where: short stacking energy: -320.738
Base-Backbone interact. energy: 0.244
local terms energy: -337.882231
where:
bonds (distance) C4'-P energy: -56.749
bonds (distance) P-C4' energy: -67.240
flat angles C4'-P-C4' energy: -69.175
flat angles P-C4'-P energy: -45.211
tors. eta vs tors. theta energy: -99.507
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -965.938907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.938907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.672403 (E_RNA)
where:
Base-Base interactions energy: -697.808
where: short stacking energy: -285.673
Base-Backbone interact. energy: 3.969
local terms energy: -274.110562
where:
bonds (distance) C4'-P energy: -51.572
bonds (distance) P-C4' energy: -53.181
flat angles C4'-P-C4' energy: -70.610
flat angles P-C4'-P energy: -36.280
tors. eta vs tors. theta energy: -62.468
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -963.822130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.822130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.843599 (E_RNA)
where:
Base-Base interactions energy: -682.880
where: short stacking energy: -267.938
Base-Backbone interact. energy: 0.346
local terms energy: -283.309309
where:
bonds (distance) C4'-P energy: -53.607
bonds (distance) P-C4' energy: -56.339
flat angles C4'-P-C4' energy: -71.022
flat angles P-C4'-P energy: -25.809
tors. eta vs tors. theta energy: -76.532
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: 10, replica: 3
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -906.027984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.027984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.636037 (E_RNA)
where:
Base-Base interactions energy: -666.320
where: short stacking energy: -272.033
Base-Backbone interact. energy: -2.471
local terms energy: -239.845301
where:
bonds (distance) C4'-P energy: -31.666
bonds (distance) P-C4' energy: -44.799
flat angles C4'-P-C4' energy: -61.711
flat angles P-C4'-P energy: -38.814
tors. eta vs tors. theta energy: -62.856
Dist. restrs. and SS energy: 2.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1327.225813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.225813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.858306 (E_RNA)
where:
Base-Base interactions energy: -946.440
where: short stacking energy: -382.893
Base-Backbone interact. energy: -1.270
local terms energy: -380.148864
where:
bonds (distance) C4'-P energy: -62.629
bonds (distance) P-C4' energy: -73.729
flat angles C4'-P-C4' energy: -77.726
flat angles P-C4'-P energy: -58.790
tors. eta vs tors. theta energy: -107.275
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: 5
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -1294.708209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.708209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.485469 (E_RNA)
where:
Base-Base interactions energy: -912.044
where: short stacking energy: -390.362
Base-Backbone interact. energy: -0.018
local terms energy: -383.423411
where:
bonds (distance) C4'-P energy: -61.863
bonds (distance) P-C4' energy: -61.755
flat angles C4'-P-C4' energy: -79.330
flat angles P-C4'-P energy: -63.658
tors. eta vs tors. theta energy: -116.818
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: 3, replica: 9
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -1270.363159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.363159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.479935 (E_RNA)
where:
Base-Base interactions energy: -899.344
where: short stacking energy: -376.704
Base-Backbone interact. energy: -0.771
local terms energy: -371.365107
where:
bonds (distance) C4'-P energy: -60.422
bonds (distance) P-C4' energy: -66.091
flat angles C4'-P-C4' energy: -77.293
flat angles P-C4'-P energy: -59.704
tors. eta vs tors. theta energy: -107.855
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: 4, replica: 8
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -1195.552187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.552187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.424388 (E_RNA)
where:
Base-Base interactions energy: -852.658
where: short stacking energy: -361.785
Base-Backbone interact. energy: -1.294
local terms energy: -342.472486
where:
bonds (distance) C4'-P energy: -60.220
bonds (distance) P-C4' energy: -51.988
flat angles C4'-P-C4' energy: -69.462
flat angles P-C4'-P energy: -55.565
tors. eta vs tors. theta energy: -105.237
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: 5, replica: 1
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -1178.713866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.713866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.417163 (E_RNA)
where:
Base-Base interactions energy: -843.042
where: short stacking energy: -350.344
Base-Backbone interact. energy: -1.658
local terms energy: -334.720250
where:
bonds (distance) C4'-P energy: -59.043
bonds (distance) P-C4' energy: -61.714
flat angles C4'-P-C4' energy: -70.588
flat angles P-C4'-P energy: -45.573
tors. eta vs tors. theta energy: -97.802
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -1091.941288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.941288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.149251 (E_RNA)
where:
Base-Base interactions energy: -742.363
where: short stacking energy: -312.089
Base-Backbone interact. energy: -1.009
local terms energy: -349.777637
where:
bonds (distance) C4'-P energy: -67.878
bonds (distance) P-C4' energy: -64.459
flat angles C4'-P-C4' energy: -73.045
flat angles P-C4'-P energy: -56.004
tors. eta vs tors. theta energy: -88.392
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -1085.402046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.402046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.568142 (E_RNA)
where:
Base-Base interactions energy: -765.005
where: short stacking energy: -312.847
Base-Backbone interact. energy: -0.672
local terms energy: -321.891067
where:
bonds (distance) C4'-P energy: -63.235
bonds (distance) P-C4' energy: -56.941
flat angles C4'-P-C4' energy: -69.116
flat angles P-C4'-P energy: -44.114
tors. eta vs tors. theta energy: -88.485
Dist. restrs. and SS energy: 2.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -1024.774182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.774182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.085034 (E_RNA)
where:
Base-Base interactions energy: -719.508
where: short stacking energy: -284.252
Base-Backbone interact. energy: -0.710
local terms energy: -306.867781
where:
bonds (distance) C4'-P energy: -68.326
bonds (distance) P-C4' energy: -60.905
flat angles C4'-P-C4' energy: -67.353
flat angles P-C4'-P energy: -43.961
tors. eta vs tors. theta energy: -66.323
Dist. restrs. and SS energy: 2.311 (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: 2
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -976.112865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.112865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.123675 (E_RNA)
where:
Base-Base interactions energy: -709.555
where: short stacking energy: -297.976
Base-Backbone interact. energy: -0.911
local terms energy: -267.408186
where:
bonds (distance) C4'-P energy: -42.382
bonds (distance) P-C4' energy: -50.589
flat angles C4'-P-C4' energy: -65.201
flat angles P-C4'-P energy: -34.625
tors. eta vs tors. theta energy: -74.611
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -942.337419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.337419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.295427 (E_RNA)
where:
Base-Base interactions energy: -695.281
where: short stacking energy: -262.860
Base-Backbone interact. energy: -0.738
local terms energy: -248.276228
where:
bonds (distance) C4'-P energy: -47.553
bonds (distance) P-C4' energy: -43.136
flat angles C4'-P-C4' energy: -59.186
flat angles P-C4'-P energy: -42.536
tors. eta vs tors. theta energy: -55.865
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: 1, replica: 7
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1339.793945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.793945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.507007 (E_RNA)
where:
Base-Base interactions energy: -956.320
where: short stacking energy: -388.638
Base-Backbone interact. energy: -1.001
local terms energy: -383.185803
where:
bonds (distance) C4'-P energy: -67.093
bonds (distance) P-C4' energy: -64.277
flat angles C4'-P-C4' energy: -76.282
flat angles P-C4'-P energy: -55.262
tors. eta vs tors. theta energy: -120.272
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: 2, replica: 5
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -1278.958334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.958334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.219840 (E_RNA)
where:
Base-Base interactions energy: -902.830
where: short stacking energy: -379.022
Base-Backbone interact. energy: -0.231
local terms energy: -376.159264
where:
bonds (distance) C4'-P energy: -70.163
bonds (distance) P-C4' energy: -67.815
flat angles C4'-P-C4' energy: -77.825
flat angles P-C4'-P energy: -51.677
tors. eta vs tors. theta energy: -108.679
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -1232.797750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.797750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.703187 (E_RNA)
where:
Base-Base interactions energy: -875.868
where: short stacking energy: -371.095
Base-Backbone interact. energy: -0.953
local terms energy: -356.882879
where:
bonds (distance) C4'-P energy: -58.337
bonds (distance) P-C4' energy: -58.488
flat angles C4'-P-C4' energy: -74.740
flat angles P-C4'-P energy: -55.619
tors. eta vs tors. theta energy: -109.699
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: 4, replica: 8
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -1191.402678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.402678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.281142 (E_RNA)
where:
Base-Base interactions energy: -838.076
where: short stacking energy: -349.775
Base-Backbone interact. energy: -3.943
local terms energy: -350.261690
where:
bonds (distance) C4'-P energy: -56.845
bonds (distance) P-C4' energy: -62.269
flat angles C4'-P-C4' energy: -73.998
flat angles P-C4'-P energy: -50.997
tors. eta vs tors. theta energy: -106.153
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: 5, replica: 1
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -1166.365969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.365969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.710430 (E_RNA)
where:
Base-Base interactions energy: -844.541
where: short stacking energy: -346.163
Base-Backbone interact. energy: -0.766
local terms energy: -322.402927
where:
bonds (distance) C4'-P energy: -59.631
bonds (distance) P-C4' energy: -58.113
flat angles C4'-P-C4' energy: -59.990
flat angles P-C4'-P energy: -52.877
tors. eta vs tors. theta energy: -91.793
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: 6, replica: 10
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -1092.986631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.986631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.474017 (E_RNA)
where:
Base-Base interactions energy: -772.243
where: short stacking energy: -335.358
Base-Backbone interact. energy: -0.266
local terms energy: -321.965008
where:
bonds (distance) C4'-P energy: -61.884
bonds (distance) P-C4' energy: -55.450
flat angles C4'-P-C4' energy: -67.305
flat angles P-C4'-P energy: -42.666
tors. eta vs tors. theta energy: -94.661
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: 7, replica: 6
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -1071.486109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.486109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.261841 (E_RNA)
where:
Base-Base interactions energy: -752.084
where: short stacking energy: -311.374
Base-Backbone interact. energy: -1.150
local terms energy: -319.028129
where:
bonds (distance) C4'-P energy: -59.028
bonds (distance) P-C4' energy: -56.928
flat angles C4'-P-C4' energy: -69.413
flat angles P-C4'-P energy: -44.417
tors. eta vs tors. theta energy: -89.242
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: 4
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -1031.221599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.221599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.008045 (E_RNA)
where:
Base-Base interactions energy: -745.940
where: short stacking energy: -302.475
Base-Backbone interact. energy: 2.218
local terms energy: -295.286127
where:
bonds (distance) C4'-P energy: -54.845
bonds (distance) P-C4' energy: -55.966
flat angles C4'-P-C4' energy: -68.336
flat angles P-C4'-P energy: -42.569
tors. eta vs tors. theta energy: -73.570
Dist. restrs. and SS energy: 7.786 (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: 3
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -981.045763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.045763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.407221 (E_RNA)
where:
Base-Base interactions energy: -689.098
where: short stacking energy: -274.779
Base-Backbone interact. energy: 5.254
local terms energy: -299.563222
where:
bonds (distance) C4'-P energy: -54.931
bonds (distance) P-C4' energy: -63.510
flat angles C4'-P-C4' energy: -63.235
flat angles P-C4'-P energy: -57.163
tors. eta vs tors. theta energy: -60.725
Dist. restrs. and SS energy: 2.361 (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: 146
Temperature: 1.350000
Total energy: -960.302296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.302296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.497864 (E_RNA)
where:
Base-Base interactions energy: -677.404
where: short stacking energy: -280.806
Base-Backbone interact. energy: 0.054
local terms energy: -284.148343
where:
bonds (distance) C4'-P energy: -56.757
bonds (distance) P-C4' energy: -54.808
flat angles C4'-P-C4' energy: -60.485
flat angles P-C4'-P energy: -36.093
tors. eta vs tors. theta energy: -76.006
Dist. restrs. and SS energy: 1.196 (S_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: 147
Temperature: 0.900000
Total energy: -1350.537468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.537468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.387837 (E_RNA)
where:
Base-Base interactions energy: -957.401
where: short stacking energy: -384.128
Base-Backbone interact. energy: -1.896
local terms energy: -392.090276
where:
bonds (distance) C4'-P energy: -73.873
bonds (distance) P-C4' energy: -74.512
flat angles C4'-P-C4' energy: -75.558
flat angles P-C4'-P energy: -52.166
tors. eta vs tors. theta energy: -115.982
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: 9
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -1261.682998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.682998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.250146 (E_RNA)
where:
Base-Base interactions energy: -893.870
where: short stacking energy: -374.600
Base-Backbone interact. energy: -2.184
local terms energy: -367.196185
where:
bonds (distance) C4'-P energy: -69.665
bonds (distance) P-C4' energy: -59.460
flat angles C4'-P-C4' energy: -75.863
flat angles P-C4'-P energy: -51.459
tors. eta vs tors. theta energy: -110.749
Dist. restrs. and SS energy: 1.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -1247.692492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.692492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.754708 (E_RNA)
where:
Base-Base interactions energy: -876.551
where: short stacking energy: -354.817
Base-Backbone interact. energy: 0.055
local terms energy: -372.258545
where:
bonds (distance) C4'-P energy: -70.551
bonds (distance) P-C4' energy: -68.935
flat angles C4'-P-C4' energy: -71.428
flat angles P-C4'-P energy: -53.799
tors. eta vs tors. theta energy: -107.546
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: 4, replica: 1
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -1182.055646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.055646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.091136 (E_RNA)
where:
Base-Base interactions energy: -835.441
where: short stacking energy: -356.161
Base-Backbone interact. energy: -0.536
local terms energy: -348.114536
where:
bonds (distance) C4'-P energy: -61.621
bonds (distance) P-C4' energy: -58.742
flat angles C4'-P-C4' energy: -72.262
flat angles P-C4'-P energy: -50.804
tors. eta vs tors. theta energy: -104.685
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -1126.319726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.319726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.386507 (E_RNA)
where:
Base-Base interactions energy: -781.879
where: short stacking energy: -328.769
Base-Backbone interact. energy: -0.309
local terms energy: -345.197961
where:
bonds (distance) C4'-P energy: -66.005
bonds (distance) P-C4' energy: -69.992
flat angles C4'-P-C4' energy: -77.001
flat angles P-C4'-P energy: -45.301
tors. eta vs tors. theta energy: -86.898
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: 6
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -1120.741961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.741961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.716487 (E_RNA)
where:
Base-Base interactions energy: -791.028
where: short stacking energy: -320.967
Base-Backbone interact. energy: -0.302
local terms energy: -330.386543
where:
bonds (distance) C4'-P energy: -55.146
bonds (distance) P-C4' energy: -65.413
flat angles C4'-P-C4' energy: -68.047
flat angles P-C4'-P energy: -47.215
tors. eta vs tors. theta energy: -94.566
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: 7, replica: 10
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -1081.556470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.556470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.409521 (E_RNA)
where:
Base-Base interactions energy: -755.267
where: short stacking energy: -310.727
Base-Backbone interact. energy: -2.645
local terms energy: -324.497672
where:
bonds (distance) C4'-P energy: -62.915
bonds (distance) P-C4' energy: -56.597
flat angles C4'-P-C4' energy: -73.159
flat angles P-C4'-P energy: -44.525
tors. eta vs tors. theta energy: -87.301
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: 8, replica: 4
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -1016.843371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.843371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.165554 (E_RNA)
where:
Base-Base interactions energy: -733.095
where: short stacking energy: -303.959
Base-Backbone interact. energy: 0.423
local terms energy: -286.493475
where:
bonds (distance) C4'-P energy: -47.483
bonds (distance) P-C4' energy: -57.813
flat angles C4'-P-C4' energy: -67.166
flat angles P-C4'-P energy: -40.781
tors. eta vs tors. theta energy: -73.250
Dist. restrs. and SS energy: 2.322 (S_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: 147
Temperature: 1.300000
Total energy: -953.466866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.466866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.052013 (E_RNA)
where:
Base-Base interactions energy: -664.400
where: short stacking energy: -258.100
Base-Backbone interact. energy: 7.957
local terms energy: -299.608730
where:
bonds (distance) C4'-P energy: -62.331
bonds (distance) P-C4' energy: -61.242
flat angles C4'-P-C4' energy: -70.642
flat angles P-C4'-P energy: -43.613
tors. eta vs tors. theta energy: -61.781
Dist. restrs. and SS energy: 2.585 (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: 2
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -934.925554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.925554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.293731 (E_RNA)
where:
Base-Base interactions energy: -671.566
where: short stacking energy: -273.892
Base-Backbone interact. energy: -0.337
local terms energy: -265.390235
where:
bonds (distance) C4'-P energy: -46.478
bonds (distance) P-C4' energy: -46.740
flat angles C4'-P-C4' energy: -63.634
flat angles P-C4'-P energy: -45.696
tors. eta vs tors. theta energy: -62.842
Dist. restrs. and SS energy: 2.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -1335.790034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.790034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.657678 (E_RNA)
where:
Base-Base interactions energy: -946.352
where: short stacking energy: -389.406
Base-Backbone interact. energy: -1.172
local terms energy: -389.133049
where:
bonds (distance) C4'-P energy: -69.320
bonds (distance) P-C4' energy: -73.351
flat angles C4'-P-C4' energy: -73.598
flat angles P-C4'-P energy: -55.681
tors. eta vs tors. theta energy: -117.184
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: 2, replica: 9
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -1271.004541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.004541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.085344 (E_RNA)
where:
Base-Base interactions energy: -900.326
where: short stacking energy: -375.978
Base-Backbone interact. energy: -0.579
local terms energy: -371.179578
where:
bonds (distance) C4'-P energy: -66.440
bonds (distance) P-C4' energy: -65.056
flat angles C4'-P-C4' energy: -77.903
flat angles P-C4'-P energy: -48.098
tors. eta vs tors. theta energy: -113.683
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: 3, replica: 5
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -1282.900479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.900479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.351923 (E_RNA)
where:
Base-Base interactions energy: -885.224
where: short stacking energy: -376.453
Base-Backbone interact. energy: -0.743
local terms energy: -397.385272
where:
bonds (distance) C4'-P energy: -68.604
bonds (distance) P-C4' energy: -69.465
flat angles C4'-P-C4' energy: -83.851
flat angles P-C4'-P energy: -57.000
tors. eta vs tors. theta energy: -118.465
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: 148
Temperature: 1.050000
Total energy: -1188.022815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.022815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.244412 (E_RNA)
where:
Base-Base interactions energy: -843.783
where: short stacking energy: -346.573
Base-Backbone interact. energy: -1.463
local terms energy: -342.998673
where:
bonds (distance) C4'-P energy: -59.412
bonds (distance) P-C4' energy: -66.798
flat angles C4'-P-C4' energy: -69.190
flat angles P-C4'-P energy: -51.756
tors. eta vs tors. theta energy: -95.842
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: 6
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -1142.243481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.243481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.547939 (E_RNA)
where:
Base-Base interactions energy: -800.084
where: short stacking energy: -327.903
Base-Backbone interact. energy: -2.673
local terms energy: -339.790689
where:
bonds (distance) C4'-P energy: -51.418
bonds (distance) P-C4' energy: -72.878
flat angles C4'-P-C4' energy: -68.889
flat angles P-C4'-P energy: -54.573
tors. eta vs tors. theta energy: -92.033
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: 6, replica: 8
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -1110.786998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.786998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.725132 (E_RNA)
where:
Base-Base interactions energy: -765.689
where: short stacking energy: -331.548
Base-Backbone interact. energy: -0.252
local terms energy: -345.783579
where:
bonds (distance) C4'-P energy: -65.735
bonds (distance) P-C4' energy: -69.571
flat angles C4'-P-C4' energy: -75.620
flat angles P-C4'-P energy: -45.732
tors. eta vs tors. theta energy: -89.126
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: 7, replica: 4
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -1039.499353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.499353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.223088 (E_RNA)
where:
Base-Base interactions energy: -749.391
where: short stacking energy: -283.030
Base-Backbone interact. energy: -1.203
local terms energy: -291.628873
where:
bonds (distance) C4'-P energy: -51.561
bonds (distance) P-C4' energy: -60.918
flat angles C4'-P-C4' energy: -63.908
flat angles P-C4'-P energy: -35.103
tors. eta vs tors. theta energy: -80.138
Dist. restrs. and SS energy: 2.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -1055.097871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.097871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.002501 (E_RNA)
where:
Base-Base interactions energy: -753.474
where: short stacking energy: -319.610
Base-Backbone interact. energy: -0.862
local terms energy: -301.666112
where:
bonds (distance) C4'-P energy: -44.173
bonds (distance) P-C4' energy: -60.489
flat angles C4'-P-C4' energy: -60.298
flat angles P-C4'-P energy: -48.561
tors. eta vs tors. theta energy: -88.145
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: 9, replica: 2
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -982.463418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.463418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.524042 (E_RNA)
where:
Base-Base interactions energy: -686.171
where: short stacking energy: -288.247
Base-Backbone interact. energy: -2.148
local terms energy: -295.332247
where:
bonds (distance) C4'-P energy: -47.691
bonds (distance) P-C4' energy: -69.734
flat angles C4'-P-C4' energy: -62.928
flat angles P-C4'-P energy: -39.180
tors. eta vs tors. theta energy: -75.800
Dist. restrs. and SS energy: 1.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -932.435079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.435079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.966238 (E_RNA)
where:
Base-Base interactions energy: -655.908
where: short stacking energy: -260.571
Base-Backbone interact. energy: -0.809
local terms energy: -281.249218
where:
bonds (distance) C4'-P energy: -56.435
bonds (distance) P-C4' energy: -60.749
flat angles C4'-P-C4' energy: -48.368
flat angles P-C4'-P energy: -40.389
tors. eta vs tors. theta energy: -75.309
Dist. restrs. and SS energy: 5.531 (S_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: 149
Temperature: 0.900000
Total energy: -1324.964172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.964172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.148505 (E_RNA)
where:
Base-Base interactions energy: -953.343
where: short stacking energy: -395.066
Base-Backbone interact. energy: -1.308
local terms energy: -371.497859
where:
bonds (distance) C4'-P energy: -64.974
bonds (distance) P-C4' energy: -58.603
flat angles C4'-P-C4' energy: -74.448
flat angles P-C4'-P energy: -56.455
tors. eta vs tors. theta energy: -117.018
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: 2, replica: 5
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -1278.332771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.332771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.892332 (E_RNA)
where:
Base-Base interactions energy: -901.521
where: short stacking energy: -381.756
Base-Backbone interact. energy: -0.623
local terms energy: -377.748576
where:
bonds (distance) C4'-P energy: -71.846
bonds (distance) P-C4' energy: -63.268
flat angles C4'-P-C4' energy: -73.848
flat angles P-C4'-P energy: -52.415
tors. eta vs tors. theta energy: -116.372
Dist. restrs. and SS energy: 1.560 (S_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: 149
Temperature: 1.000000
Total energy: -1230.189456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.189456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.556676 (E_RNA)
where:
Base-Base interactions energy: -861.598
where: short stacking energy: -374.995
Base-Backbone interact. energy: -0.781
local terms energy: -368.178000
where:
bonds (distance) C4'-P energy: -76.172
bonds (distance) P-C4' energy: -66.729
flat angles C4'-P-C4' energy: -62.727
flat angles P-C4'-P energy: -50.573
tors. eta vs tors. theta energy: -111.978
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: 1
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -1187.560302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.560302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.341623 (E_RNA)
where:
Base-Base interactions energy: -838.438
where: short stacking energy: -361.293
Base-Backbone interact. energy: -0.369
local terms energy: -349.534515
where:
bonds (distance) C4'-P energy: -55.168
bonds (distance) P-C4' energy: -62.397
flat angles C4'-P-C4' energy: -77.693
flat angles P-C4'-P energy: -56.542
tors. eta vs tors. theta energy: -97.734
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: 6
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -1148.717030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.717030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.325644 (E_RNA)
where:
Base-Base interactions energy: -811.205
where: short stacking energy: -332.137
Base-Backbone interact. energy: 0.195
local terms energy: -338.316529
where:
bonds (distance) C4'-P energy: -59.963
bonds (distance) P-C4' energy: -68.887
flat angles C4'-P-C4' energy: -67.026
flat angles P-C4'-P energy: -45.693
tors. eta vs tors. theta energy: -96.747
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: 6, replica: 8
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -1110.436194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.436194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.648538 (E_RNA)
where:
Base-Base interactions energy: -772.641
where: short stacking energy: -314.702
Base-Backbone interact. energy: -0.938
local terms energy: -338.069868
where:
bonds (distance) C4'-P energy: -72.931
bonds (distance) P-C4' energy: -60.880
flat angles C4'-P-C4' energy: -67.150
flat angles P-C4'-P energy: -46.948
tors. eta vs tors. theta energy: -90.161
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: 7, replica: 4
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -1044.837567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.837567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.176380 (E_RNA)
where:
Base-Base interactions energy: -738.020
where: short stacking energy: -301.402
Base-Backbone interact. energy: 0.257
local terms energy: -309.413154
where:
bonds (distance) C4'-P energy: -62.361
bonds (distance) P-C4' energy: -62.653
flat angles C4'-P-C4' energy: -69.652
flat angles P-C4'-P energy: -40.024
tors. eta vs tors. theta energy: -74.723
Dist. restrs. and SS energy: 2.339 (S_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: 149
Temperature: 1.250000
Total energy: -986.236233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.236233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.596397 (E_RNA)
where:
Base-Base interactions energy: -703.761
where: short stacking energy: -279.208
Base-Backbone interact. energy: -0.823
local terms energy: -283.012300
where:
bonds (distance) C4'-P energy: -50.270
bonds (distance) P-C4' energy: -52.502
flat angles C4'-P-C4' energy: -73.386
flat angles P-C4'-P energy: -46.311
tors. eta vs tors. theta energy: -60.542
Dist. restrs. and SS energy: 1.360 (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: 10
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -1025.624911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.624911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.801560 (E_RNA)
where:
Base-Base interactions energy: -741.647
where: short stacking energy: -300.184
Base-Backbone interact. energy: -0.502
local terms energy: -284.651980
where:
bonds (distance) C4'-P energy: -53.515
bonds (distance) P-C4' energy: -55.769
flat angles C4'-P-C4' energy: -59.881
flat angles P-C4'-P energy: -39.436
tors. eta vs tors. theta energy: -76.051
Dist. restrs. and SS energy: 1.177 (S_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: -966.629262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.629262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.195389 (E_RNA)
where:
Base-Base interactions energy: -691.868
where: short stacking energy: -269.931
Base-Backbone interact. energy: -1.346
local terms energy: -278.981558
where:
bonds (distance) C4'-P energy: -50.252
bonds (distance) P-C4' energy: -61.098
flat angles C4'-P-C4' energy: -52.255
flat angles P-C4'-P energy: -38.542
tors. eta vs tors. theta energy: -76.834
Dist. restrs. and SS energy: 5.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1338.672971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.672971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.401863 (E_RNA)
where:
Base-Base interactions energy: -928.329
where: short stacking energy: -384.302
Base-Backbone interact. energy: -1.318
local terms energy: -409.754212
where:
bonds (distance) C4'-P energy: -66.979
bonds (distance) P-C4' energy: -72.733
flat angles C4'-P-C4' energy: -83.998
flat angles P-C4'-P energy: -62.692
tors. eta vs tors. theta energy: -123.354
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: 2, replica: 5
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -1253.591475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.591475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.480586 (E_RNA)
where:
Base-Base interactions energy: -882.269
where: short stacking energy: -367.728
Base-Backbone interact. energy: -0.818
local terms energy: -371.393473
where:
bonds (distance) C4'-P energy: -67.730
bonds (distance) P-C4' energy: -68.999
flat angles C4'-P-C4' energy: -78.993
flat angles P-C4'-P energy: -51.309
tors. eta vs tors. theta energy: -104.363
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: 3, replica: 9
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -1235.837325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.837325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.812149 (E_RNA)
where:
Base-Base interactions energy: -872.485
where: short stacking energy: -371.489
Base-Backbone interact. energy: -0.880
local terms energy: -364.446314
where:
bonds (distance) C4'-P energy: -64.794
bonds (distance) P-C4' energy: -66.324
flat angles C4'-P-C4' energy: -70.364
flat angles P-C4'-P energy: -54.157
tors. eta vs tors. theta energy: -108.808
Dist. restrs. and SS energy: 1.975 (S_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: 150
Temperature: 1.050000
Total energy: -1180.458441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.458441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.464588 (E_RNA)
where:
Base-Base interactions energy: -832.047
where: short stacking energy: -338.817
Base-Backbone interact. energy: -0.572
local terms energy: -348.846364
where:
bonds (distance) C4'-P energy: -67.623
bonds (distance) P-C4' energy: -57.144
flat angles C4'-P-C4' energy: -72.059
flat angles P-C4'-P energy: -51.001
tors. eta vs tors. theta energy: -101.019
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -1153.730270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.730270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.434498 (E_RNA)
where:
Base-Base interactions energy: -814.918
where: short stacking energy: -347.238
Base-Backbone interact. energy: -0.812
local terms energy: -338.703909
where:
bonds (distance) C4'-P energy: -62.063
bonds (distance) P-C4' energy: -54.490
flat angles C4'-P-C4' energy: -76.660
flat angles P-C4'-P energy: -47.171
tors. eta vs tors. theta energy: -98.320
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: 6, replica: 8
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -1089.681031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.681031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.092387 (E_RNA)
where:
Base-Base interactions energy: -782.539
where: short stacking energy: -320.339
Base-Backbone interact. energy: -1.036
local terms energy: -306.517586
where:
bonds (distance) C4'-P energy: -49.202
bonds (distance) P-C4' energy: -54.398
flat angles C4'-P-C4' energy: -63.820
flat angles P-C4'-P energy: -51.131
tors. eta vs tors. theta energy: -87.967
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: 2
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -1025.266419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.266419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.279200 (E_RNA)
where:
Base-Base interactions energy: -712.380
where: short stacking energy: -278.076
Base-Backbone interact. energy: 3.117
local terms energy: -317.016706
where:
bonds (distance) C4'-P energy: -69.609
bonds (distance) P-C4' energy: -63.757
flat angles C4'-P-C4' energy: -72.961
flat angles P-C4'-P energy: -46.689
tors. eta vs tors. theta energy: -63.999
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: 8, replica: 4
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -990.388021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.388021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.126545 (E_RNA)
where:
Base-Base interactions energy: -703.485
where: short stacking energy: -283.371
Base-Backbone interact. energy: -1.872
local terms energy: -287.769336
where:
bonds (distance) C4'-P energy: -52.340
bonds (distance) P-C4' energy: -60.044
flat angles C4'-P-C4' energy: -55.564
flat angles P-C4'-P energy: -37.463
tors. eta vs tors. theta energy: -82.358
Dist. restrs. and SS energy: 2.739 (S_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: 150
Temperature: 1.300000
Total energy: -1024.355563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.355563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.929944 (E_RNA)
where:
Base-Base interactions energy: -723.977
where: short stacking energy: -312.574
Base-Backbone interact. energy: -0.694
local terms energy: -301.258665
where:
bonds (distance) C4'-P energy: -38.865
bonds (distance) P-C4' energy: -61.772
flat angles C4'-P-C4' energy: -70.809
flat angles P-C4'-P energy: -40.072
tors. eta vs tors. theta energy: -89.741
Dist. restrs. and SS energy: 1.574 (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: 3
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -918.737220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.737220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.517424 (E_RNA)
where:
Base-Base interactions energy: -659.704
where: short stacking energy: -275.518
Base-Backbone interact. energy: -1.947
local terms energy: -259.865954
where:
bonds (distance) C4'-P energy: -42.456
bonds (distance) P-C4' energy: -58.862
flat angles C4'-P-C4' energy: -59.385
flat angles P-C4'-P energy: -37.181
tors. eta vs tors. theta energy: -61.982
Dist. restrs. and SS energy: 2.780 (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: 7
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1345.400283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.400283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.811730 (E_RNA)
where:
Base-Base interactions energy: -950.890
where: short stacking energy: -401.682
Base-Backbone interact. energy: -1.124
local terms energy: -394.798363
where:
bonds (distance) C4'-P energy: -63.421
bonds (distance) P-C4' energy: -70.419
flat angles C4'-P-C4' energy: -78.707
flat angles P-C4'-P energy: -58.726
tors. eta vs tors. theta energy: -123.525
Dist. restrs. and SS energy: 1.411 (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: 5
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -1258.719875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.719875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.683021 (E_RNA)
where:
Base-Base interactions energy: -886.256
where: short stacking energy: -375.060
Base-Backbone interact. energy: 1.379
local terms energy: -374.805778
where:
bonds (distance) C4'-P energy: -65.181
bonds (distance) P-C4' energy: -71.960
flat angles C4'-P-C4' energy: -71.147
flat angles P-C4'-P energy: -55.266
tors. eta vs tors. theta energy: -111.253
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: 3, replica: 9
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -1239.484718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.484718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.848470 (E_RNA)
where:
Base-Base interactions energy: -903.356
where: short stacking energy: -384.727
Base-Backbone interact. energy: -0.361
local terms energy: -336.131243
where:
bonds (distance) C4'-P energy: -55.070
bonds (distance) P-C4' energy: -69.193
flat angles C4'-P-C4' energy: -63.070
flat angles P-C4'-P energy: -47.718
tors. eta vs tors. theta energy: -101.080
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: 6
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -1158.709341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.709341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.479139 (E_RNA)
where:
Base-Base interactions energy: -809.744
where: short stacking energy: -347.490
Base-Backbone interact. energy: -0.258
local terms energy: -349.476933
where:
bonds (distance) C4'-P energy: -64.519
bonds (distance) P-C4' energy: -67.487
flat angles C4'-P-C4' energy: -69.654
flat angles P-C4'-P energy: -47.045
tors. eta vs tors. theta energy: -100.772
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: 1
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -1177.981592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.981592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.124647 (E_RNA)
where:
Base-Base interactions energy: -844.499
where: short stacking energy: -342.600
Base-Backbone interact. energy: -1.323
local terms energy: -333.302089
where:
bonds (distance) C4'-P energy: -70.540
bonds (distance) P-C4' energy: -52.290
flat angles C4'-P-C4' energy: -63.059
flat angles P-C4'-P energy: -46.528
tors. eta vs tors. theta energy: -100.885
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: 6, replica: 8
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -1116.917967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.917967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.022176 (E_RNA)
where:
Base-Base interactions energy: -787.897
where: short stacking energy: -328.113
Base-Backbone interact. energy: -1.607
local terms energy: -328.517944
where:
bonds (distance) C4'-P energy: -59.366
bonds (distance) P-C4' energy: -61.271
flat angles C4'-P-C4' energy: -68.120
flat angles P-C4'-P energy: -47.034
tors. eta vs tors. theta energy: -92.727
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: 7, replica: 2
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -1011.020171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.020171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.765754 (E_RNA)
where:
Base-Base interactions energy: -729.552
where: short stacking energy: -299.700
Base-Backbone interact. energy: -0.697
local terms energy: -282.517193
where:
bonds (distance) C4'-P energy: -50.831
bonds (distance) P-C4' energy: -52.380
flat angles C4'-P-C4' energy: -64.837
flat angles P-C4'-P energy: -44.547
tors. eta vs tors. theta energy: -69.921
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -1032.412979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.412979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.455636 (E_RNA)
where:
Base-Base interactions energy: -737.516
where: short stacking energy: -292.257
Base-Backbone interact. energy: -0.327
local terms energy: -295.613168
where:
bonds (distance) C4'-P energy: -65.588
bonds (distance) P-C4' energy: -48.697
flat angles C4'-P-C4' energy: -61.597
flat angles P-C4'-P energy: -41.642
tors. eta vs tors. theta energy: -78.089
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -974.073459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.073459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.802213 (E_RNA)
where:
Base-Base interactions energy: -720.100
where: short stacking energy: -290.646
Base-Backbone interact. energy: -1.706
local terms energy: -258.996816
where:
bonds (distance) C4'-P energy: -42.079
bonds (distance) P-C4' energy: -56.638
flat angles C4'-P-C4' energy: -56.655
flat angles P-C4'-P energy: -33.342
tors. eta vs tors. theta energy: -70.283
Dist. restrs. and SS energy: 6.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -935.555037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.555037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.116943 (E_RNA)
where:
Base-Base interactions energy: -644.286
where: short stacking energy: -254.732
Base-Backbone interact. energy: 2.659
local terms energy: -298.490021
where:
bonds (distance) C4'-P energy: -50.451
bonds (distance) P-C4' energy: -77.148
flat angles C4'-P-C4' energy: -57.854
flat angles P-C4'-P energy: -43.303
tors. eta vs tors. theta energy: -69.734
Dist. restrs. and SS energy: 4.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1328.065577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.065577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.082453 (E_RNA)
where:
Base-Base interactions energy: -950.344
where: short stacking energy: -393.650
Base-Backbone interact. energy: -2.194
local terms energy: -376.544538
where:
bonds (distance) C4'-P energy: -66.362
bonds (distance) P-C4' energy: -70.774
flat angles C4'-P-C4' energy: -74.211
flat angles P-C4'-P energy: -51.836
tors. eta vs tors. theta energy: -113.362
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: 5
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -1254.189770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.189770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.117064 (E_RNA)
where:
Base-Base interactions energy: -890.640
where: short stacking energy: -384.026
Base-Backbone interact. energy: -0.887
local terms energy: -363.590163
where:
bonds (distance) C4'-P energy: -64.017
bonds (distance) P-C4' energy: -62.509
flat angles C4'-P-C4' energy: -73.970
flat angles P-C4'-P energy: -54.927
tors. eta vs tors. theta energy: -108.167
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: 3, replica: 9
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -1236.760232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.760232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.903176 (E_RNA)
where:
Base-Base interactions energy: -880.077
where: short stacking energy: -366.908
Base-Backbone interact. energy: 1.823
local terms energy: -359.649090
where:
bonds (distance) C4'-P energy: -69.742
bonds (distance) P-C4' energy: -55.287
flat angles C4'-P-C4' energy: -76.693
flat angles P-C4'-P energy: -60.123
tors. eta vs tors. theta energy: -97.804
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: 4, replica: 6
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -1146.604599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.604599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.169809 (E_RNA)
where:
Base-Base interactions energy: -795.922
where: short stacking energy: -335.214
Base-Backbone interact. energy: 0.714
local terms energy: -353.961456
where:
bonds (distance) C4'-P energy: -68.778
bonds (distance) P-C4' energy: -62.579
flat angles C4'-P-C4' energy: -76.688
flat angles P-C4'-P energy: -55.147
tors. eta vs tors. theta energy: -90.770
Dist. restrs. and SS energy: 2.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -1181.537756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.537756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.213560 (E_RNA)
where:
Base-Base interactions energy: -847.450
where: short stacking energy: -340.851
Base-Backbone interact. energy: 0.886
local terms energy: -336.328615
where:
bonds (distance) C4'-P energy: -62.269
bonds (distance) P-C4' energy: -70.095
flat angles C4'-P-C4' energy: -65.065
flat angles P-C4'-P energy: -35.424
tors. eta vs tors. theta energy: -103.475
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -1130.077395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.077395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.078811 (E_RNA)
where:
Base-Base interactions energy: -802.871
where: short stacking energy: -322.949
Base-Backbone interact. energy: -1.937
local terms energy: -326.270527
where:
bonds (distance) C4'-P energy: -58.479
bonds (distance) P-C4' energy: -62.419
flat angles C4'-P-C4' energy: -72.209
flat angles P-C4'-P energy: -43.964
tors. eta vs tors. theta energy: -89.199
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: 7, replica: 10
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -1059.157032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.157032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.177003 (E_RNA)
where:
Base-Base interactions energy: -747.216
where: short stacking energy: -315.675
Base-Backbone interact. energy: -0.315
local terms energy: -312.645505
where:
bonds (distance) C4'-P energy: -50.691
bonds (distance) P-C4' energy: -65.086
flat angles C4'-P-C4' energy: -73.833
flat angles P-C4'-P energy: -43.176
tors. eta vs tors. theta energy: -79.860
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: 8, replica: 2
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -967.809317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.809317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.338820 (E_RNA)
where:
Base-Base interactions energy: -704.898
where: short stacking energy: -281.101
Base-Backbone interact. energy: -0.479
local terms energy: -263.961796
where:
bonds (distance) C4'-P energy: -52.153
bonds (distance) P-C4' energy: -54.475
flat angles C4'-P-C4' energy: -51.473
flat angles P-C4'-P energy: -36.289
tors. eta vs tors. theta energy: -69.571
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: 4
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -961.819934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.819934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.903496 (E_RNA)
where:
Base-Base interactions energy: -679.577
where: short stacking energy: -278.001
Base-Backbone interact. energy: 0.301
local terms energy: -288.627739
where:
bonds (distance) C4'-P energy: -66.896
bonds (distance) P-C4' energy: -54.423
flat angles C4'-P-C4' energy: -64.732
flat angles P-C4'-P energy: -31.389
tors. eta vs tors. theta energy: -71.187
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: 3
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -938.741549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.741549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.955261 (E_RNA)
where:
Base-Base interactions energy: -656.597
where: short stacking energy: -247.705
Base-Backbone interact. energy: -0.787
local terms energy: -282.571213
where:
bonds (distance) C4'-P energy: -63.911
bonds (distance) P-C4' energy: -64.311
flat angles C4'-P-C4' energy: -59.559
flat angles P-C4'-P energy: -40.230
tors. eta vs tors. theta energy: -54.560
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1328.768165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.768165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.108470 (E_RNA)
where:
Base-Base interactions energy: -945.759
where: short stacking energy: -393.353
Base-Backbone interact. energy: -1.574
local terms energy: -381.775349
where:
bonds (distance) C4'-P energy: -71.815
bonds (distance) P-C4' energy: -69.995
flat angles C4'-P-C4' energy: -77.201
flat angles P-C4'-P energy: -50.249
tors. eta vs tors. theta energy: -112.516
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -1253.412744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.412744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.611281 (E_RNA)
where:
Base-Base interactions energy: -877.775
where: short stacking energy: -361.828
Base-Backbone interact. energy: -0.340
local terms energy: -376.496744
where:
bonds (distance) C4'-P energy: -69.129
bonds (distance) P-C4' energy: -73.375
flat angles C4'-P-C4' energy: -74.189
flat angles P-C4'-P energy: -55.055
tors. eta vs tors. theta energy: -104.749
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -1255.851842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.851842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.340816 (E_RNA)
where:
Base-Base interactions energy: -904.955
where: short stacking energy: -370.838
Base-Backbone interact. energy: -0.828
local terms energy: -351.558664
where:
bonds (distance) C4'-P energy: -59.682
bonds (distance) P-C4' energy: -67.968
flat angles C4'-P-C4' energy: -70.988
flat angles P-C4'-P energy: -48.444
tors. eta vs tors. theta energy: -104.478
Dist. restrs. and SS energy: 1.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -1215.943752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.943752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.395264 (E_RNA)
where:
Base-Base interactions energy: -859.419
where: short stacking energy: -364.726
Base-Backbone interact. energy: -0.487
local terms energy: -356.489063
where:
bonds (distance) C4'-P energy: -60.534
bonds (distance) P-C4' energy: -57.210
flat angles C4'-P-C4' energy: -77.804
flat angles P-C4'-P energy: -55.527
tors. eta vs tors. theta energy: -105.414
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: 153
Temperature: 1.100000
Total energy: -1131.042719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.042719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.751234 (E_RNA)
where:
Base-Base interactions energy: -789.114
where: short stacking energy: -343.354
Base-Backbone interact. energy: -0.089
local terms energy: -343.547896
where:
bonds (distance) C4'-P energy: -56.986
bonds (distance) P-C4' energy: -60.620
flat angles C4'-P-C4' energy: -74.816
flat angles P-C4'-P energy: -51.327
tors. eta vs tors. theta energy: -99.800
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: 6, replica: 8
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -1100.087262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.087262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.831960 (E_RNA)
where:
Base-Base interactions energy: -770.242
where: short stacking energy: -315.232
Base-Backbone interact. energy: 1.693
local terms energy: -332.283593
where:
bonds (distance) C4'-P energy: -61.519
bonds (distance) P-C4' energy: -62.610
flat angles C4'-P-C4' energy: -75.742
flat angles P-C4'-P energy: -48.499
tors. eta vs tors. theta energy: -83.913
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: 7, replica: 10
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -1081.055646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.055646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.959589 (E_RNA)
where:
Base-Base interactions energy: -769.590
where: short stacking energy: -332.463
Base-Backbone interact. energy: -0.451
local terms energy: -311.919084
where:
bonds (distance) C4'-P energy: -47.817
bonds (distance) P-C4' energy: -50.116
flat angles C4'-P-C4' energy: -71.338
flat angles P-C4'-P energy: -42.604
tors. eta vs tors. theta energy: -100.044
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -994.052943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.052943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.696727 (E_RNA)
where:
Base-Base interactions energy: -713.141
where: short stacking energy: -291.733
Base-Backbone interact. energy: 0.457
local terms energy: -282.012795
where:
bonds (distance) C4'-P energy: -62.084
bonds (distance) P-C4' energy: -32.286
flat angles C4'-P-C4' energy: -68.377
flat angles P-C4'-P energy: -47.700
tors. eta vs tors. theta energy: -71.566
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -945.657272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.657272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.455589 (E_RNA)
where:
Base-Base interactions energy: -659.102
where: short stacking energy: -278.590
Base-Backbone interact. energy: -0.636
local terms energy: -290.717516
where:
bonds (distance) C4'-P energy: -59.707
bonds (distance) P-C4' energy: -49.360
flat angles C4'-P-C4' energy: -64.711
flat angles P-C4'-P energy: -39.820
tors. eta vs tors. theta energy: -77.119
Dist. restrs. and SS energy: 4.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -939.635719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.635719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.797616 (E_RNA)
where:
Base-Base interactions energy: -662.394
where: short stacking energy: -261.047
Base-Backbone interact. energy: 1.199
local terms energy: -280.602367
where:
bonds (distance) C4'-P energy: -45.136
bonds (distance) P-C4' energy: -56.394
flat angles C4'-P-C4' energy: -73.051
flat angles P-C4'-P energy: -37.893
tors. eta vs tors. theta energy: -68.128
Dist. restrs. and SS energy: 2.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1319.289901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.289901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.747462 (E_RNA)
where:
Base-Base interactions energy: -934.345
where: short stacking energy: -404.724
Base-Backbone interact. energy: -0.501
local terms energy: -384.900905
where:
bonds (distance) C4'-P energy: -63.215
bonds (distance) P-C4' energy: -69.664
flat angles C4'-P-C4' energy: -80.426
flat angles P-C4'-P energy: -55.595
tors. eta vs tors. theta energy: -116.001
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: 2, replica: 5
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -1266.571883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.571883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.175453 (E_RNA)
where:
Base-Base interactions energy: -879.528
where: short stacking energy: -376.231
Base-Backbone interact. energy: -0.094
local terms energy: -388.553248
where:
bonds (distance) C4'-P energy: -70.780
bonds (distance) P-C4' energy: -66.369
flat angles C4'-P-C4' energy: -78.833
flat angles P-C4'-P energy: -63.633
tors. eta vs tors. theta energy: -108.939
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -1243.708125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.708125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.764565 (E_RNA)
where:
Base-Base interactions energy: -893.062
where: short stacking energy: -361.854
Base-Backbone interact. energy: -0.337
local terms energy: -351.365857
where:
bonds (distance) C4'-P energy: -62.527
bonds (distance) P-C4' energy: -54.656
flat angles C4'-P-C4' energy: -75.382
flat angles P-C4'-P energy: -56.403
tors. eta vs tors. theta energy: -102.399
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: 4, replica: 9
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -1219.221930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.221930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.904202 (E_RNA)
where:
Base-Base interactions energy: -858.925
where: short stacking energy: -358.439
Base-Backbone interact. energy: -0.685
local terms energy: -361.294004
where:
bonds (distance) C4'-P energy: -69.385
bonds (distance) P-C4' energy: -67.427
flat angles C4'-P-C4' energy: -66.079
flat angles P-C4'-P energy: -48.218
tors. eta vs tors. theta energy: -110.185
Dist. restrs. and SS energy: 1.682 (S_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: 154
Temperature: 1.100000
Total energy: -1141.749803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.749803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.122646 (E_RNA)
where:
Base-Base interactions energy: -797.204
where: short stacking energy: -342.899
Base-Backbone interact. energy: -0.755
local terms energy: -345.164083
where:
bonds (distance) C4'-P energy: -59.409
bonds (distance) P-C4' energy: -67.878
flat angles C4'-P-C4' energy: -69.259
flat angles P-C4'-P energy: -52.143
tors. eta vs tors. theta energy: -96.475
Dist. restrs. and SS energy: 1.373 (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: 8
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -1134.191695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.191695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.829872 (E_RNA)
where:
Base-Base interactions energy: -815.436
where: short stacking energy: -336.748
Base-Backbone interact. energy: -1.803
local terms energy: -318.591280
where:
bonds (distance) C4'-P energy: -48.605
bonds (distance) P-C4' energy: -60.902
flat angles C4'-P-C4' energy: -71.457
flat angles P-C4'-P energy: -49.041
tors. eta vs tors. theta energy: -88.586
Dist. restrs. and SS energy: 1.638 (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: 2
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -1000.047762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.047762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.101820 (E_RNA)
where:
Base-Base interactions energy: -715.652
where: short stacking energy: -289.429
Base-Backbone interact. energy: 5.903
local terms energy: -291.353323
where:
bonds (distance) C4'-P energy: -56.999
bonds (distance) P-C4' energy: -41.431
flat angles C4'-P-C4' energy: -74.592
flat angles P-C4'-P energy: -43.885
tors. eta vs tors. theta energy: -74.446
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: 8, replica: 10
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -1046.836518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.836518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.217056 (E_RNA)
where:
Base-Base interactions energy: -740.448
where: short stacking energy: -286.761
Base-Backbone interact. energy: 0.575
local terms energy: -308.344061
where:
bonds (distance) C4'-P energy: -54.288
bonds (distance) P-C4' energy: -71.727
flat angles C4'-P-C4' energy: -59.446
flat angles P-C4'-P energy: -45.808
tors. eta vs tors. theta energy: -77.075
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -951.536790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.536790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.119632 (E_RNA)
where:
Base-Base interactions energy: -687.699
where: short stacking energy: -265.071
Base-Backbone interact. energy: 11.030
local terms energy: -276.450547
where:
bonds (distance) C4'-P energy: -54.114
bonds (distance) P-C4' energy: -50.433
flat angles C4'-P-C4' energy: -62.646
flat angles P-C4'-P energy: -40.726
tors. eta vs tors. theta energy: -68.531
Dist. restrs. and SS energy: 1.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -962.361598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.361598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.584322 (E_RNA)
where:
Base-Base interactions energy: -683.358
where: short stacking energy: -255.399
Base-Backbone interact. energy: -1.020
local terms energy: -279.206559
where:
bonds (distance) C4'-P energy: -61.063
bonds (distance) P-C4' energy: -50.217
flat angles C4'-P-C4' energy: -59.218
flat angles P-C4'-P energy: -44.486
tors. eta vs tors. theta energy: -64.223
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -1365.904326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.904326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.337377 (E_RNA)
where:
Base-Base interactions energy: -975.599
where: short stacking energy: -397.775
Base-Backbone interact. energy: -0.850
local terms energy: -389.888583
where:
bonds (distance) C4'-P energy: -66.006
bonds (distance) P-C4' energy: -68.606
flat angles C4'-P-C4' energy: -77.630
flat angles P-C4'-P energy: -59.339
tors. eta vs tors. theta energy: -118.307
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: 2, replica: 1
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -1255.966567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.966567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.132296 (E_RNA)
where:
Base-Base interactions energy: -896.696
where: short stacking energy: -369.100
Base-Backbone interact. energy: -1.362
local terms energy: -359.074192
where:
bonds (distance) C4'-P energy: -60.534
bonds (distance) P-C4' energy: -67.055
flat angles C4'-P-C4' energy: -75.774
flat angles P-C4'-P energy: -48.077
tors. eta vs tors. theta energy: -107.635
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -1228.760314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.760314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.300301 (E_RNA)
where:
Base-Base interactions energy: -871.287
where: short stacking energy: -354.716
Base-Backbone interact. energy: 1.208
local terms energy: -361.220712
where:
bonds (distance) C4'-P energy: -60.236
bonds (distance) P-C4' energy: -78.245
flat angles C4'-P-C4' energy: -75.674
flat angles P-C4'-P energy: -50.245
tors. eta vs tors. theta energy: -96.820
Dist. restrs. and SS energy: 2.540 (S_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: 155
Temperature: 1.050000
Total energy: -1223.395492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.395492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.684914 (E_RNA)
where:
Base-Base interactions energy: -880.929
where: short stacking energy: -366.738
Base-Backbone interact. energy: -0.503
local terms energy: -342.252764
where:
bonds (distance) C4'-P energy: -54.053
bonds (distance) P-C4' energy: -58.912
flat angles C4'-P-C4' energy: -74.113
flat angles P-C4'-P energy: -54.906
tors. eta vs tors. theta energy: -100.268
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -1126.546527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.546527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.713023 (E_RNA)
where:
Base-Base interactions energy: -784.184
where: short stacking energy: -330.442
Base-Backbone interact. energy: -0.789
local terms energy: -342.739659
where:
bonds (distance) C4'-P energy: -68.486
bonds (distance) P-C4' energy: -70.010
flat angles C4'-P-C4' energy: -63.500
flat angles P-C4'-P energy: -47.347
tors. eta vs tors. theta energy: -93.396
Dist. restrs. and SS energy: 1.166 (S_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: 155
Temperature: 1.150000
Total energy: -1149.766000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.766000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.144155 (E_RNA)
where:
Base-Base interactions energy: -806.316
where: short stacking energy: -346.479
Base-Backbone interact. energy: -1.591
local terms energy: -343.236829
where:
bonds (distance) C4'-P energy: -60.356
bonds (distance) P-C4' energy: -59.528
flat angles C4'-P-C4' energy: -65.001
flat angles P-C4'-P energy: -56.271
tors. eta vs tors. theta energy: -102.081
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -980.840866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.840866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.996933 (E_RNA)
where:
Base-Base interactions energy: -720.610
where: short stacking energy: -310.092
Base-Backbone interact. energy: -0.375
local terms energy: -261.011880
where:
bonds (distance) C4'-P energy: -52.066
bonds (distance) P-C4' energy: -40.010
flat angles C4'-P-C4' energy: -56.246
flat angles P-C4'-P energy: -33.967
tors. eta vs tors. theta energy: -78.723
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: 8, replica: 10
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -1044.363078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.363078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.818581 (E_RNA)
where:
Base-Base interactions energy: -760.302
where: short stacking energy: -310.737
Base-Backbone interact. energy: -0.383
local terms energy: -286.133592
where:
bonds (distance) C4'-P energy: -46.149
bonds (distance) P-C4' energy: -43.668
flat angles C4'-P-C4' energy: -63.302
flat angles P-C4'-P energy: -45.213
tors. eta vs tors. theta energy: -87.802
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: 9, replica: 4
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -991.758266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.758266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.145258 (E_RNA)
where:
Base-Base interactions energy: -711.578
where: short stacking energy: -283.603
Base-Backbone interact. energy: -0.676
local terms energy: -284.891568
where:
bonds (distance) C4'-P energy: -50.201
bonds (distance) P-C4' energy: -61.723
flat angles C4'-P-C4' energy: -58.658
flat angles P-C4'-P energy: -37.775
tors. eta vs tors. theta energy: -76.535
Dist. restrs. and SS energy: 5.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -922.256847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.256847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.394002 (E_RNA)
where:
Base-Base interactions energy: -659.674
where: short stacking energy: -264.811
Base-Backbone interact. energy: 2.040
local terms energy: -267.760514
where:
bonds (distance) C4'-P energy: -50.139
bonds (distance) P-C4' energy: -61.219
flat angles C4'-P-C4' energy: -64.429
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -69.939
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: 1, replica: 7
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -1335.657480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.657480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.160762 (E_RNA)
where:
Base-Base interactions energy: -952.769
where: short stacking energy: -383.039
Base-Backbone interact. energy: -2.143
local terms energy: -381.249374
where:
bonds (distance) C4'-P energy: -65.437
bonds (distance) P-C4' energy: -63.482
flat angles C4'-P-C4' energy: -77.496
flat angles P-C4'-P energy: -57.494
tors. eta vs tors. theta energy: -117.341
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: 2, replica: 1
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -1266.927039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.927039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.409590 (E_RNA)
where:
Base-Base interactions energy: -898.612
where: short stacking energy: -366.601
Base-Backbone interact. energy: 1.535
local terms energy: -370.331917
where:
bonds (distance) C4'-P energy: -65.086
bonds (distance) P-C4' energy: -72.237
flat angles C4'-P-C4' energy: -71.651
flat angles P-C4'-P energy: -54.214
tors. eta vs tors. theta energy: -107.145
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -1245.631158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.631158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.874262 (E_RNA)
where:
Base-Base interactions energy: -889.290
where: short stacking energy: -380.787
Base-Backbone interact. energy: 0.300
local terms energy: -357.884828
where:
bonds (distance) C4'-P energy: -64.824
bonds (distance) P-C4' energy: -67.366
flat angles C4'-P-C4' energy: -71.375
flat angles P-C4'-P energy: -48.507
tors. eta vs tors. theta energy: -105.813
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -1229.523150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.523150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.032743 (E_RNA)
where:
Base-Base interactions energy: -886.052
where: short stacking energy: -352.421
Base-Backbone interact. energy: -1.316
local terms energy: -342.664922
where:
bonds (distance) C4'-P energy: -54.217
bonds (distance) P-C4' energy: -61.763
flat angles C4'-P-C4' energy: -70.552
flat angles P-C4'-P energy: -55.920
tors. eta vs tors. theta energy: -100.212
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: 156
Temperature: 1.100000
Total energy: -1151.605511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.605511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.652947 (E_RNA)
where:
Base-Base interactions energy: -797.774
where: short stacking energy: -337.542
Base-Backbone interact. energy: -1.108
local terms energy: -353.770557
where:
bonds (distance) C4'-P energy: -63.826
bonds (distance) P-C4' energy: -69.608
flat angles C4'-P-C4' energy: -77.349
flat angles P-C4'-P energy: -44.332
tors. eta vs tors. theta energy: -98.655
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: 6, replica: 6
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -1119.707298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.707298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.542201 (E_RNA)
where:
Base-Base interactions energy: -772.780
where: short stacking energy: -331.225
Base-Backbone interact. energy: -1.198
local terms energy: -346.564502
where:
bonds (distance) C4'-P energy: -65.416
bonds (distance) P-C4' energy: -58.644
flat angles C4'-P-C4' energy: -75.792
flat angles P-C4'-P energy: -50.839
tors. eta vs tors. theta energy: -95.873
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: 10
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -1075.053809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.053809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.506554 (E_RNA)
where:
Base-Base interactions energy: -765.770
where: short stacking energy: -313.065
Base-Backbone interact. energy: 0.245
local terms energy: -309.981610
where:
bonds (distance) C4'-P energy: -49.716
bonds (distance) P-C4' energy: -58.838
flat angles C4'-P-C4' energy: -66.187
flat angles P-C4'-P energy: -51.008
tors. eta vs tors. theta energy: -84.233
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: 2
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -982.094031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.094031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.589288 (E_RNA)
where:
Base-Base interactions energy: -712.472
where: short stacking energy: -284.470
Base-Backbone interact. energy: 1.444
local terms energy: -272.561244
where:
bonds (distance) C4'-P energy: -54.127
bonds (distance) P-C4' energy: -58.404
flat angles C4'-P-C4' energy: -58.192
flat angles P-C4'-P energy: -37.713
tors. eta vs tors. theta energy: -64.126
Dist. restrs. and SS energy: 1.495 (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: 4
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -987.673251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.673251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.201292 (E_RNA)
where:
Base-Base interactions energy: -712.207
where: short stacking energy: -292.520
Base-Backbone interact. energy: 5.072
local terms energy: -282.067062
where:
bonds (distance) C4'-P energy: -42.619
bonds (distance) P-C4' energy: -54.186
flat angles C4'-P-C4' energy: -61.004
flat angles P-C4'-P energy: -42.347
tors. eta vs tors. theta energy: -81.911
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: 10, replica: 3
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -952.830706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.830706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.481246 (E_RNA)
where:
Base-Base interactions energy: -697.719
where: short stacking energy: -273.291
Base-Backbone interact. energy: 7.232
local terms energy: -263.994138
where:
bonds (distance) C4'-P energy: -31.705
bonds (distance) P-C4' energy: -53.518
flat angles C4'-P-C4' energy: -66.886
flat angles P-C4'-P energy: -43.703
tors. eta vs tors. theta energy: -68.182
Dist. restrs. and SS energy: 1.651 (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: 7
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -1325.769723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.769723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.087522 (E_RNA)
where:
Base-Base interactions energy: -948.713
where: short stacking energy: -404.260
Base-Backbone interact. energy: -0.429
local terms energy: -377.945157
where:
bonds (distance) C4'-P energy: -62.980
bonds (distance) P-C4' energy: -61.855
flat angles C4'-P-C4' energy: -84.309
flat angles P-C4'-P energy: -54.671
tors. eta vs tors. theta energy: -114.131
Dist. restrs. and SS energy: 1.318 (S_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: -1276.840833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.840833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.976048 (E_RNA)
where:
Base-Base interactions energy: -915.024
where: short stacking energy: -372.483
Base-Backbone interact. energy: 0.381
local terms energy: -362.333437
where:
bonds (distance) C4'-P energy: -65.490
bonds (distance) P-C4' energy: -62.564
flat angles C4'-P-C4' energy: -69.386
flat angles P-C4'-P energy: -58.971
tors. eta vs tors. theta energy: -105.923
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -1248.745128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.745128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.703530 (E_RNA)
where:
Base-Base interactions energy: -887.826
where: short stacking energy: -369.924
Base-Backbone interact. energy: 4.319
local terms energy: -366.196984
where:
bonds (distance) C4'-P energy: -61.567
bonds (distance) P-C4' energy: -62.396
flat angles C4'-P-C4' energy: -79.547
flat angles P-C4'-P energy: -55.579
tors. eta vs tors. theta energy: -107.108
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: 4, replica: 5
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -1220.466303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.466303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.849596 (E_RNA)
where:
Base-Base interactions energy: -867.937
where: short stacking energy: -358.376
Base-Backbone interact. energy: -1.257
local terms energy: -352.656209
where:
bonds (distance) C4'-P energy: -52.871
bonds (distance) P-C4' energy: -74.022
flat angles C4'-P-C4' energy: -77.132
flat angles P-C4'-P energy: -48.698
tors. eta vs tors. theta energy: -99.934
Dist. restrs. and SS energy: 1.383 (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: 8
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -1143.912251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.912251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.967327 (E_RNA)
where:
Base-Base interactions energy: -810.658
where: short stacking energy: -330.536
Base-Backbone interact. energy: -1.290
local terms energy: -334.018592
where:
bonds (distance) C4'-P energy: -61.132
bonds (distance) P-C4' energy: -65.403
flat angles C4'-P-C4' energy: -69.805
flat angles P-C4'-P energy: -44.242
tors. eta vs tors. theta energy: -93.438
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -1102.185683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.185683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.701869 (E_RNA)
where:
Base-Base interactions energy: -776.030
where: short stacking energy: -326.670
Base-Backbone interact. energy: -0.632
local terms energy: -326.039700
where:
bonds (distance) C4'-P energy: -52.754
bonds (distance) P-C4' energy: -62.048
flat angles C4'-P-C4' energy: -74.006
flat angles P-C4'-P energy: -50.306
tors. eta vs tors. theta energy: -86.926
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: 7, replica: 10
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -1065.454857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.454857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.401991 (E_RNA)
where:
Base-Base interactions energy: -749.363
where: short stacking energy: -317.114
Base-Backbone interact. energy: 0.373
local terms energy: -317.412124
where:
bonds (distance) C4'-P energy: -61.153
bonds (distance) P-C4' energy: -61.222
flat angles C4'-P-C4' energy: -58.346
flat angles P-C4'-P energy: -48.768
tors. eta vs tors. theta energy: -87.923
Dist. restrs. and SS energy: 0.947 (S_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: 157
Temperature: 1.250000
Total energy: -1002.305478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.305478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.373915 (E_RNA)
where:
Base-Base interactions energy: -701.538
where: short stacking energy: -280.289
Base-Backbone interact. energy: 3.768
local terms energy: -306.603745
where:
bonds (distance) C4'-P energy: -58.347
bonds (distance) P-C4' energy: -56.575
flat angles C4'-P-C4' energy: -68.601
flat angles P-C4'-P energy: -49.356
tors. eta vs tors. theta energy: -73.724
Dist. restrs. and SS energy: 2.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -937.084256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.084256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.328659 (E_RNA)
where:
Base-Base interactions energy: -662.457
where: short stacking energy: -270.468
Base-Backbone interact. energy: -1.024
local terms energy: -274.847102
where:
bonds (distance) C4'-P energy: -55.634
bonds (distance) P-C4' energy: -50.214
flat angles C4'-P-C4' energy: -58.361
flat angles P-C4'-P energy: -44.956
tors. eta vs tors. theta energy: -65.683
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -937.475973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.475973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.245432 (E_RNA)
where:
Base-Base interactions energy: -641.128
where: short stacking energy: -252.828
Base-Backbone interact. energy: -1.439
local terms energy: -297.678424
where:
bonds (distance) C4'-P energy: -42.154
bonds (distance) P-C4' energy: -68.664
flat angles C4'-P-C4' energy: -70.784
flat angles P-C4'-P energy: -46.459
tors. eta vs tors. theta energy: -69.618
Dist. restrs. and SS energy: 2.769 (S_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: 158
Temperature: 0.900000
Total energy: -1320.285711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.285711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.524016 (E_RNA)
where:
Base-Base interactions energy: -941.877
where: short stacking energy: -386.662
Base-Backbone interact. energy: -1.066
local terms energy: -377.581104
where:
bonds (distance) C4'-P energy: -66.579
bonds (distance) P-C4' energy: -64.982
flat angles C4'-P-C4' energy: -84.915
flat angles P-C4'-P energy: -51.592
tors. eta vs tors. theta energy: -109.512
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: 1
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -1285.381014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.381014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.622727 (E_RNA)
where:
Base-Base interactions energy: -908.453
where: short stacking energy: -361.330
Base-Backbone interact. energy: -0.686
local terms energy: -377.483400
where:
bonds (distance) C4'-P energy: -61.929
bonds (distance) P-C4' energy: -70.635
flat angles C4'-P-C4' energy: -81.004
flat angles P-C4'-P energy: -51.663
tors. eta vs tors. theta energy: -112.253
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -1246.357615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.357615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.083352 (E_RNA)
where:
Base-Base interactions energy: -872.902
where: short stacking energy: -353.970
Base-Backbone interact. energy: -0.944
local terms energy: -374.237116
where:
bonds (distance) C4'-P energy: -67.317
bonds (distance) P-C4' energy: -65.566
flat angles C4'-P-C4' energy: -78.296
flat angles P-C4'-P energy: -55.493
tors. eta vs tors. theta energy: -107.565
Dist. restrs. and SS energy: 1.726 (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: 9
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -1239.912447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.912447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.313956 (E_RNA)
where:
Base-Base interactions energy: -873.084
where: short stacking energy: -363.883
Base-Backbone interact. energy: 0.067
local terms energy: -367.297076
where:
bonds (distance) C4'-P energy: -68.960
bonds (distance) P-C4' energy: -64.507
flat angles C4'-P-C4' energy: -73.046
flat angles P-C4'-P energy: -50.317
tors. eta vs tors. theta energy: -110.467
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -1122.177668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.177668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.026202 (E_RNA)
where:
Base-Base interactions energy: -791.889
where: short stacking energy: -348.705
Base-Backbone interact. energy: -0.354
local terms energy: -330.783203
where:
bonds (distance) C4'-P energy: -65.304
bonds (distance) P-C4' energy: -52.659
flat angles C4'-P-C4' energy: -68.369
flat angles P-C4'-P energy: -46.150
tors. eta vs tors. theta energy: -98.301
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: 8
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -1109.714492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.714492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.162289 (E_RNA)
where:
Base-Base interactions energy: -778.321
where: short stacking energy: -330.287
Base-Backbone interact. energy: -0.987
local terms energy: -331.853764
where:
bonds (distance) C4'-P energy: -53.662
bonds (distance) P-C4' energy: -64.602
flat angles C4'-P-C4' energy: -71.437
flat angles P-C4'-P energy: -46.818
tors. eta vs tors. theta energy: -95.334
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -1066.408142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.408142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.164331 (E_RNA)
where:
Base-Base interactions energy: -781.144
where: short stacking energy: -318.091
Base-Backbone interact. energy: -0.889
local terms energy: -285.131585
where:
bonds (distance) C4'-P energy: -49.926
bonds (distance) P-C4' energy: -52.398
flat angles C4'-P-C4' energy: -59.575
flat angles P-C4'-P energy: -43.790
tors. eta vs tors. theta energy: -79.443
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: 4
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -1001.589788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.589788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.120405 (E_RNA)
where:
Base-Base interactions energy: -716.591
where: short stacking energy: -290.044
Base-Backbone interact. energy: 2.680
local terms energy: -289.208892
where:
bonds (distance) C4'-P energy: -47.869
bonds (distance) P-C4' energy: -60.472
flat angles C4'-P-C4' energy: -59.010
flat angles P-C4'-P energy: -43.889
tors. eta vs tors. theta energy: -77.968
Dist. restrs. and SS energy: 1.531 (S_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: 158
Temperature: 1.300000
Total energy: -979.730201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.730201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.696658 (E_RNA)
where:
Base-Base interactions energy: -689.939
where: short stacking energy: -302.417
Base-Backbone interact. energy: 7.773
local terms energy: -300.530212
where:
bonds (distance) C4'-P energy: -47.588
bonds (distance) P-C4' energy: -61.907
flat angles C4'-P-C4' energy: -72.810
flat angles P-C4'-P energy: -43.791
tors. eta vs tors. theta energy: -74.435
Dist. restrs. and SS energy: 2.966 (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: 2
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -940.674289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.674289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.413686 (E_RNA)
where:
Base-Base interactions energy: -676.237
where: short stacking energy: -280.382
Base-Backbone interact. energy: -0.124
local terms energy: -265.053396
where:
bonds (distance) C4'-P energy: -46.132
bonds (distance) P-C4' energy: -53.951
flat angles C4'-P-C4' energy: -51.059
flat angles P-C4'-P energy: -46.731
tors. eta vs tors. theta energy: -67.180
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: 1, replica: 7
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -1332.473552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.473552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.859257 (E_RNA)
where:
Base-Base interactions energy: -943.999
where: short stacking energy: -379.427
Base-Backbone interact. energy: -1.029
local terms energy: -387.831286
where:
bonds (distance) C4'-P energy: -65.814
bonds (distance) P-C4' energy: -73.361
flat angles C4'-P-C4' energy: -78.160
flat angles P-C4'-P energy: -56.145
tors. eta vs tors. theta energy: -114.351
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -1290.287162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.287162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.264303 (E_RNA)
where:
Base-Base interactions energy: -908.268
where: short stacking energy: -378.943
Base-Backbone interact. energy: -1.949
local terms energy: -381.047536
where:
bonds (distance) C4'-P energy: -66.435
bonds (distance) P-C4' energy: -75.679
flat angles C4'-P-C4' energy: -75.962
flat angles P-C4'-P energy: -54.002
tors. eta vs tors. theta energy: -108.970
Dist. restrs. and SS energy: 0.977 (S_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: 159
Temperature: 1.000000
Total energy: -1259.465699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.465699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.469026 (E_RNA)
where:
Base-Base interactions energy: -881.483
where: short stacking energy: -362.966
Base-Backbone interact. energy: 0.316
local terms energy: -379.301437
where:
bonds (distance) C4'-P energy: -74.569
bonds (distance) P-C4' energy: -56.798
flat angles C4'-P-C4' energy: -79.826
flat angles P-C4'-P energy: -53.678
tors. eta vs tors. theta energy: -114.430
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: 4, replica: 9
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -1226.290415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.290415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.012840 (E_RNA)
where:
Base-Base interactions energy: -862.849
where: short stacking energy: -353.949
Base-Backbone interact. energy: -0.770
local terms energy: -364.394310
where:
bonds (distance) C4'-P energy: -58.441
bonds (distance) P-C4' energy: -69.280
flat angles C4'-P-C4' energy: -70.001
flat angles P-C4'-P energy: -60.216
tors. eta vs tors. theta energy: -106.457
Dist. restrs. and SS energy: 1.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -1146.487625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.487625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.397705 (E_RNA)
where:
Base-Base interactions energy: -807.950
where: short stacking energy: -345.358
Base-Backbone interact. energy: -0.844
local terms energy: -338.603217
where:
bonds (distance) C4'-P energy: -61.846
bonds (distance) P-C4' energy: -62.197
flat angles C4'-P-C4' energy: -67.448
flat angles P-C4'-P energy: -48.313
tors. eta vs tors. theta energy: -98.799
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: 8
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -1115.310493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.310493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.173007 (E_RNA)
where:
Base-Base interactions energy: -782.553
where: short stacking energy: -319.511
Base-Backbone interact. energy: -1.319
local terms energy: -332.301463
where:
bonds (distance) C4'-P energy: -59.894
bonds (distance) P-C4' energy: -58.679
flat angles C4'-P-C4' energy: -78.464
flat angles P-C4'-P energy: -46.638
tors. eta vs tors. theta energy: -88.627
Dist. restrs. and SS energy: 0.863 (S_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: 159
Temperature: 1.200000
Total energy: -1088.222239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.222239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.832880 (E_RNA)
where:
Base-Base interactions energy: -770.930
where: short stacking energy: -314.829
Base-Backbone interact. energy: 0.559
local terms energy: -319.461285
where:
bonds (distance) C4'-P energy: -58.021
bonds (distance) P-C4' energy: -65.145
flat angles C4'-P-C4' energy: -61.746
flat angles P-C4'-P energy: -46.918
tors. eta vs tors. theta energy: -87.631
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -1005.980575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.980575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.497585 (E_RNA)
where:
Base-Base interactions energy: -703.572
where: short stacking energy: -278.189
Base-Backbone interact. energy: 3.375
local terms energy: -310.300593
where:
bonds (distance) C4'-P energy: -69.252
bonds (distance) P-C4' energy: -57.641
flat angles C4'-P-C4' energy: -63.023
flat angles P-C4'-P energy: -50.410
tors. eta vs tors. theta energy: -69.974
Dist. restrs. and SS energy: 4.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -968.083789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.083789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.456192 (E_RNA)
where:
Base-Base interactions energy: -692.417
where: short stacking energy: -285.430
Base-Backbone interact. energy: 1.791
local terms energy: -281.829972
where:
bonds (distance) C4'-P energy: -50.754
bonds (distance) P-C4' energy: -42.540
flat angles C4'-P-C4' energy: -64.332
flat angles P-C4'-P energy: -47.960
tors. eta vs tors. theta energy: -76.245
Dist. restrs. and SS energy: 4.372 (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: 159
Temperature: 1.350000
Total energy: -951.009015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.009015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.200376 (E_RNA)
where:
Base-Base interactions energy: -692.387
where: short stacking energy: -273.932
Base-Backbone interact. energy: -2.125
local terms energy: -257.688842
where:
bonds (distance) C4'-P energy: -32.254
bonds (distance) P-C4' energy: -56.038
flat angles C4'-P-C4' energy: -57.657
flat angles P-C4'-P energy: -45.273
tors. eta vs tors. theta energy: -66.466
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1304.514985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.514985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.979975 (E_RNA)
where:
Base-Base interactions energy: -920.127
where: short stacking energy: -396.082
Base-Backbone interact. energy: -2.422
local terms energy: -383.430776
where:
bonds (distance) C4'-P energy: -67.552
bonds (distance) P-C4' energy: -64.664
flat angles C4'-P-C4' energy: -80.153
flat angles P-C4'-P energy: -57.222
tors. eta vs tors. theta energy: -113.839
Dist. restrs. and SS energy: 1.465 (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: 5
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -1302.887142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.887142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.065646 (E_RNA)
where:
Base-Base interactions energy: -917.818
where: short stacking energy: -386.334
Base-Backbone interact. energy: -2.557
local terms energy: -383.690277
where:
bonds (distance) C4'-P energy: -63.709
bonds (distance) P-C4' energy: -66.806
flat angles C4'-P-C4' energy: -77.131
flat angles P-C4'-P energy: -63.340
tors. eta vs tors. theta energy: -112.705
Dist. restrs. and SS energy: 1.179 (S_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: 160
Temperature: 1.000000
Total energy: -1254.725169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.725169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.775812 (E_RNA)
where:
Base-Base interactions energy: -897.482
where: short stacking energy: -364.565
Base-Backbone interact. energy: -0.692
local terms energy: -357.601236
where:
bonds (distance) C4'-P energy: -65.480
bonds (distance) P-C4' energy: -65.156
flat angles C4'-P-C4' energy: -66.469
flat angles P-C4'-P energy: -52.108
tors. eta vs tors. theta energy: -108.388
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: 4, replica: 9
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -1215.778069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.778069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.520262 (E_RNA)
where:
Base-Base interactions energy: -876.082
where: short stacking energy: -375.905
Base-Backbone interact. energy: -1.082
local terms energy: -340.356202
where:
bonds (distance) C4'-P energy: -57.313
bonds (distance) P-C4' energy: -57.565
flat angles C4'-P-C4' energy: -59.480
flat angles P-C4'-P energy: -59.363
tors. eta vs tors. theta energy: -106.635
Dist. restrs. and SS energy: 1.742 (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: 6
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -1142.069225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.069225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.953700 (E_RNA)
where:
Base-Base interactions energy: -795.500
where: short stacking energy: -341.626
Base-Backbone interact. energy: -1.286
local terms energy: -347.168346
where:
bonds (distance) C4'-P energy: -66.879
bonds (distance) P-C4' energy: -67.019
flat angles C4'-P-C4' energy: -71.768
flat angles P-C4'-P energy: -46.974
tors. eta vs tors. theta energy: -94.529
Dist. restrs. and SS energy: 1.884 (S_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: -1093.593817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.593817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.277426 (E_RNA)
where:
Base-Base interactions energy: -780.007
where: short stacking energy: -315.283
Base-Backbone interact. energy: -0.940
local terms energy: -313.330261
where:
bonds (distance) C4'-P energy: -55.001
bonds (distance) P-C4' energy: -58.362
flat angles C4'-P-C4' energy: -72.608
flat angles P-C4'-P energy: -46.370
tors. eta vs tors. theta energy: -80.989
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: 10
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -1058.592959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.592959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.665954 (E_RNA)
where:
Base-Base interactions energy: -753.296
where: short stacking energy: -311.794
Base-Backbone interact. energy: -0.493
local terms energy: -305.877696
where:
bonds (distance) C4'-P energy: -52.476
bonds (distance) P-C4' energy: -60.798
flat angles C4'-P-C4' energy: -65.182
flat angles P-C4'-P energy: -42.803
tors. eta vs tors. theta energy: -84.619
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: 8, replica: 3
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -976.379825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.379825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.950241 (E_RNA)
where:
Base-Base interactions energy: -699.031
where: short stacking energy: -279.446
Base-Backbone interact. energy: 3.347
local terms energy: -286.266633
where:
bonds (distance) C4'-P energy: -51.616
bonds (distance) P-C4' energy: -58.799
flat angles C4'-P-C4' energy: -58.870
flat angles P-C4'-P energy: -46.841
tors. eta vs tors. theta energy: -70.140
Dist. restrs. and SS energy: 5.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -973.946793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.946793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.267592 (E_RNA)
where:
Base-Base interactions energy: -701.690
where: short stacking energy: -267.955
Base-Backbone interact. energy: 5.941
local terms energy: -280.518353
where:
bonds (distance) C4'-P energy: -57.676
bonds (distance) P-C4' energy: -53.162
flat angles C4'-P-C4' energy: -61.852
flat angles P-C4'-P energy: -45.948
tors. eta vs tors. theta energy: -61.880
Dist. restrs. and SS energy: 2.321 (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: 160
Temperature: 1.350000
Total energy: -974.518236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.518236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.902019 (E_RNA)
where:
Base-Base interactions energy: -707.669
where: short stacking energy: -268.373
Base-Backbone interact. energy: 0.747
local terms energy: -272.979348
where:
bonds (distance) C4'-P energy: -45.153
bonds (distance) P-C4' energy: -57.751
flat angles C4'-P-C4' energy: -60.243
flat angles P-C4'-P energy: -41.312
tors. eta vs tors. theta energy: -68.520
Dist. restrs. and SS energy: 5.384 (S_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: 161
Temperature: 0.900000
Total energy: -1320.049561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.049561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.292205 (E_RNA)
where:
Base-Base interactions energy: -940.235
where: short stacking energy: -377.829
Base-Backbone interact. energy: -1.148
local terms energy: -379.909568
where:
bonds (distance) C4'-P energy: -67.665
bonds (distance) P-C4' energy: -63.272
flat angles C4'-P-C4' energy: -79.746
flat angles P-C4'-P energy: -56.649
tors. eta vs tors. theta energy: -112.578
Dist. restrs. and SS energy: 1.243 (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: 5
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -1274.816322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.816322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.258060 (E_RNA)
where:
Base-Base interactions energy: -898.613
where: short stacking energy: -379.260
Base-Backbone interact. energy: 0.025
local terms energy: -376.670310
where:
bonds (distance) C4'-P energy: -67.443
bonds (distance) P-C4' energy: -73.055
flat angles C4'-P-C4' energy: -79.362
flat angles P-C4'-P energy: -48.402
tors. eta vs tors. theta energy: -108.408
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: 1
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -1238.665296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.665296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.003630 (E_RNA)
where:
Base-Base interactions energy: -868.025
where: short stacking energy: -364.564
Base-Backbone interact. energy: -0.804
local terms energy: -371.174730
where:
bonds (distance) C4'-P energy: -63.622
bonds (distance) P-C4' energy: -71.052
flat angles C4'-P-C4' energy: -77.893
flat angles P-C4'-P energy: -51.897
tors. eta vs tors. theta energy: -106.711
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: 4, replica: 9
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -1235.542057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.542057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.008401 (E_RNA)
where:
Base-Base interactions energy: -863.266
where: short stacking energy: -361.205
Base-Backbone interact. energy: -0.101
local terms energy: -372.641095
where:
bonds (distance) C4'-P energy: -63.132
bonds (distance) P-C4' energy: -67.603
flat angles C4'-P-C4' energy: -74.548
flat angles P-C4'-P energy: -57.074
tors. eta vs tors. theta energy: -110.283
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -1118.288167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.288167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.294376 (E_RNA)
where:
Base-Base interactions energy: -778.524
where: short stacking energy: -322.012
Base-Backbone interact. energy: -0.817
local terms energy: -339.953484
where:
bonds (distance) C4'-P energy: -61.341
bonds (distance) P-C4' energy: -60.945
flat angles C4'-P-C4' energy: -71.993
flat angles P-C4'-P energy: -58.347
tors. eta vs tors. theta energy: -87.328
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -1089.464261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.464261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.465723 (E_RNA)
where:
Base-Base interactions energy: -777.578
where: short stacking energy: -328.311
Base-Backbone interact. energy: -0.720
local terms energy: -312.167666
where:
bonds (distance) C4'-P energy: -61.452
bonds (distance) P-C4' energy: -53.498
flat angles C4'-P-C4' energy: -71.876
flat angles P-C4'-P energy: -37.603
tors. eta vs tors. theta energy: -87.739
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: 7, replica: 8
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -1077.855318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.855318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.580916 (E_RNA)
where:
Base-Base interactions energy: -747.864
where: short stacking energy: -318.030
Base-Backbone interact. energy: -0.241
local terms energy: -331.476049
where:
bonds (distance) C4'-P energy: -56.588
bonds (distance) P-C4' energy: -66.784
flat angles C4'-P-C4' energy: -64.070
flat angles P-C4'-P energy: -50.971
tors. eta vs tors. theta energy: -93.063
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -998.509229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.509229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.497995 (E_RNA)
where:
Base-Base interactions energy: -717.574
where: short stacking energy: -278.505
Base-Backbone interact. energy: -1.286
local terms energy: -281.637470
where:
bonds (distance) C4'-P energy: -52.780
bonds (distance) P-C4' energy: -60.430
flat angles C4'-P-C4' energy: -65.874
flat angles P-C4'-P energy: -31.677
tors. eta vs tors. theta energy: -70.876
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: 9, replica: 3
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -947.825575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.825575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.502677 (E_RNA)
where:
Base-Base interactions energy: -652.014
where: short stacking energy: -262.731
Base-Backbone interact. energy: 0.317
local terms energy: -304.805598
where:
bonds (distance) C4'-P energy: -57.997
bonds (distance) P-C4' energy: -67.034
flat angles C4'-P-C4' energy: -67.105
flat angles P-C4'-P energy: -45.612
tors. eta vs tors. theta energy: -67.058
Dist. restrs. and SS energy: 8.677 (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: 161
Temperature: 1.350000
Total energy: -969.812328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.812328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.436400 (E_RNA)
where:
Base-Base interactions energy: -688.399
where: short stacking energy: -277.113
Base-Backbone interact. energy: 0.565
local terms energy: -283.601959
where:
bonds (distance) C4'-P energy: -45.432
bonds (distance) P-C4' energy: -53.631
flat angles C4'-P-C4' energy: -66.400
flat angles P-C4'-P energy: -42.403
tors. eta vs tors. theta energy: -75.736
Dist. restrs. and SS energy: 1.624 (S_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: 162
Temperature: 0.900000
Total energy: -1319.709485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.709485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.426224 (E_RNA)
where:
Base-Base interactions energy: -928.802
where: short stacking energy: -390.778
Base-Backbone interact. energy: -2.280
local terms energy: -389.344318
where:
bonds (distance) C4'-P energy: -64.459
bonds (distance) P-C4' energy: -64.150
flat angles C4'-P-C4' energy: -79.653
flat angles P-C4'-P energy: -58.855
tors. eta vs tors. theta energy: -122.227
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: 2, replica: 5
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -1277.253607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.253607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.883861 (E_RNA)
where:
Base-Base interactions energy: -905.581
where: short stacking energy: -366.786
Base-Backbone interact. energy: -0.671
local terms energy: -371.631526
where:
bonds (distance) C4'-P energy: -69.138
bonds (distance) P-C4' energy: -71.939
flat angles C4'-P-C4' energy: -74.696
flat angles P-C4'-P energy: -51.280
tors. eta vs tors. theta energy: -104.579
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: 3, replica: 9
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -1239.299983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.299983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.956137 (E_RNA)
where:
Base-Base interactions energy: -882.206
where: short stacking energy: -367.535
Base-Backbone interact. energy: -1.993
local terms energy: -355.757794
where:
bonds (distance) C4'-P energy: -60.173
bonds (distance) P-C4' energy: -63.442
flat angles C4'-P-C4' energy: -77.003
flat angles P-C4'-P energy: -56.471
tors. eta vs tors. theta energy: -98.668
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: 1
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -1195.630123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.630123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.734295 (E_RNA)
where:
Base-Base interactions energy: -837.517
where: short stacking energy: -354.695
Base-Backbone interact. energy: 1.494
local terms energy: -360.711507
where:
bonds (distance) C4'-P energy: -62.080
bonds (distance) P-C4' energy: -62.897
flat angles C4'-P-C4' energy: -71.366
flat angles P-C4'-P energy: -56.627
tors. eta vs tors. theta energy: -107.742
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: 5, replica: 10
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -1130.647813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.647813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.832218 (E_RNA)
where:
Base-Base interactions energy: -799.046
where: short stacking energy: -330.802
Base-Backbone interact. energy: -0.516
local terms energy: -332.269839
where:
bonds (distance) C4'-P energy: -60.681
bonds (distance) P-C4' energy: -68.608
flat angles C4'-P-C4' energy: -67.445
flat angles P-C4'-P energy: -47.155
tors. eta vs tors. theta energy: -88.380
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: 6, replica: 6
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -1099.160995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.160995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.916849 (E_RNA)
where:
Base-Base interactions energy: -760.944
where: short stacking energy: -320.360
Base-Backbone interact. energy: -0.646
local terms energy: -338.327200
where:
bonds (distance) C4'-P energy: -58.655
bonds (distance) P-C4' energy: -72.206
flat angles C4'-P-C4' energy: -65.686
flat angles P-C4'-P energy: -49.483
tors. eta vs tors. theta energy: -92.298
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: 7, replica: 2
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -1022.661071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.661071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.870190 (E_RNA)
where:
Base-Base interactions energy: -734.580
where: short stacking energy: -301.059
Base-Backbone interact. energy: -1.428
local terms energy: -287.861543
where:
bonds (distance) C4'-P energy: -48.742
bonds (distance) P-C4' energy: -59.165
flat angles C4'-P-C4' energy: -65.181
flat angles P-C4'-P energy: -46.688
tors. eta vs tors. theta energy: -68.085
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: 8, replica: 8
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -1042.681572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.681572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.657366 (E_RNA)
where:
Base-Base interactions energy: -729.667
where: short stacking energy: -301.484
Base-Backbone interact. energy: -1.467
local terms energy: -312.523411
where:
bonds (distance) C4'-P energy: -46.725
bonds (distance) P-C4' energy: -62.782
flat angles C4'-P-C4' energy: -70.757
flat angles P-C4'-P energy: -44.883
tors. eta vs tors. theta energy: -87.376
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: 9, replica: 4
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -954.283180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.283180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.385297 (E_RNA)
where:
Base-Base interactions energy: -686.361
where: short stacking energy: -277.725
Base-Backbone interact. energy: 4.129
local terms energy: -273.153332
where:
bonds (distance) C4'-P energy: -46.638
bonds (distance) P-C4' energy: -56.093
flat angles C4'-P-C4' energy: -62.604
flat angles P-C4'-P energy: -39.403
tors. eta vs tors. theta energy: -68.415
Dist. restrs. and SS energy: 1.102 (S_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: 162
Temperature: 1.350000
Total energy: -915.876813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.876813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.921157 (E_RNA)
where:
Base-Base interactions energy: -648.346
where: short stacking energy: -267.366
Base-Backbone interact. energy: -1.524
local terms energy: -272.051658
where:
bonds (distance) C4'-P energy: -43.078
bonds (distance) P-C4' energy: -62.882
flat angles C4'-P-C4' energy: -59.400
flat angles P-C4'-P energy: -35.245
tors. eta vs tors. theta energy: -71.446
Dist. restrs. and SS energy: 6.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -1316.135090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.135090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.232076 (E_RNA)
where:
Base-Base interactions energy: -932.050
where: short stacking energy: -384.531
Base-Backbone interact. energy: -1.165
local terms energy: -384.016806
where:
bonds (distance) C4'-P energy: -66.402
bonds (distance) P-C4' energy: -69.765
flat angles C4'-P-C4' energy: -76.430
flat angles P-C4'-P energy: -59.100
tors. eta vs tors. theta energy: -112.320
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: 2, replica: 9
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -1281.960723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.960723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.329052 (E_RNA)
where:
Base-Base interactions energy: -908.710
where: short stacking energy: -381.563
Base-Backbone interact. energy: -0.774
local terms energy: -372.845020
where:
bonds (distance) C4'-P energy: -62.787
bonds (distance) P-C4' energy: -72.719
flat angles C4'-P-C4' energy: -72.065
flat angles P-C4'-P energy: -55.977
tors. eta vs tors. theta energy: -109.297
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: 5
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -1289.081932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.081932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.408782 (E_RNA)
where:
Base-Base interactions energy: -915.170
where: short stacking energy: -374.254
Base-Backbone interact. energy: -0.744
local terms energy: -374.494519
where:
bonds (distance) C4'-P energy: -62.333
bonds (distance) P-C4' energy: -67.000
flat angles C4'-P-C4' energy: -86.061
flat angles P-C4'-P energy: -50.252
tors. eta vs tors. theta energy: -108.849
Dist. restrs. and SS energy: 1.327 (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: 1
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -1183.153938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.153938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.697829 (E_RNA)
where:
Base-Base interactions energy: -852.303
where: short stacking energy: -359.507
Base-Backbone interact. energy: -1.503
local terms energy: -329.892031
where:
bonds (distance) C4'-P energy: -56.161
bonds (distance) P-C4' energy: -54.590
flat angles C4'-P-C4' energy: -66.858
flat angles P-C4'-P energy: -53.352
tors. eta vs tors. theta energy: -98.931
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: 5, replica: 10
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -1139.617825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.617825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.095859 (E_RNA)
where:
Base-Base interactions energy: -809.710
where: short stacking energy: -337.631
Base-Backbone interact. energy: -0.522
local terms energy: -329.864040
where:
bonds (distance) C4'-P energy: -61.583
bonds (distance) P-C4' energy: -63.361
flat angles C4'-P-C4' energy: -62.808
flat angles P-C4'-P energy: -53.684
tors. eta vs tors. theta energy: -88.428
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: 6, replica: 6
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -1099.586031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.586031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.778903 (E_RNA)
where:
Base-Base interactions energy: -766.443
where: short stacking energy: -328.050
Base-Backbone interact. energy: 0.657
local terms energy: -334.993639
where:
bonds (distance) C4'-P energy: -56.474
bonds (distance) P-C4' energy: -67.973
flat angles C4'-P-C4' energy: -68.765
flat angles P-C4'-P energy: -45.374
tors. eta vs tors. theta energy: -96.408
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: 2
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -996.811826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.811826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.573717 (E_RNA)
where:
Base-Base interactions energy: -724.225
where: short stacking energy: -300.704
Base-Backbone interact. energy: -0.049
local terms energy: -273.299460
where:
bonds (distance) C4'-P energy: -58.294
bonds (distance) P-C4' energy: -41.257
flat angles C4'-P-C4' energy: -67.583
flat angles P-C4'-P energy: -33.475
tors. eta vs tors. theta energy: -72.690
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: 8, replica: 8
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -1085.062241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.062241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.819167 (E_RNA)
where:
Base-Base interactions energy: -770.429
where: short stacking energy: -309.580
Base-Backbone interact. energy: -1.139
local terms energy: -314.251179
where:
bonds (distance) C4'-P energy: -53.262
bonds (distance) P-C4' energy: -62.356
flat angles C4'-P-C4' energy: -68.394
flat angles P-C4'-P energy: -42.242
tors. eta vs tors. theta energy: -87.996
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: 9, replica: 4
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -982.657034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.657034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.703336 (E_RNA)
where:
Base-Base interactions energy: -716.155
where: short stacking energy: -286.823
Base-Backbone interact. energy: 10.509
local terms energy: -279.057427
where:
bonds (distance) C4'-P energy: -41.923
bonds (distance) P-C4' energy: -45.691
flat angles C4'-P-C4' energy: -67.828
flat angles P-C4'-P energy: -49.303
tors. eta vs tors. theta energy: -74.312
Dist. restrs. and SS energy: 2.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -930.105913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.105913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.533926 (E_RNA)
where:
Base-Base interactions energy: -673.536
where: short stacking energy: -279.352
Base-Backbone interact. energy: 1.705
local terms energy: -260.702870
where:
bonds (distance) C4'-P energy: -47.337
bonds (distance) P-C4' energy: -51.612
flat angles C4'-P-C4' energy: -54.734
flat angles P-C4'-P energy: -47.917
tors. eta vs tors. theta energy: -59.103
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: 1, replica: 7
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1309.355664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.355664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.012837 (E_RNA)
where:
Base-Base interactions energy: -930.080
where: short stacking energy: -378.346
Base-Backbone interact. energy: -2.064
local terms energy: -378.868619
where:
bonds (distance) C4'-P energy: -69.140
bonds (distance) P-C4' energy: -72.872
flat angles C4'-P-C4' energy: -73.777
flat angles P-C4'-P energy: -53.350
tors. eta vs tors. theta energy: -109.730
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: 2, replica: 9
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -1292.680569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.680569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.784093 (E_RNA)
where:
Base-Base interactions energy: -930.865
where: short stacking energy: -395.347
Base-Backbone interact. energy: -1.605
local terms energy: -361.313745
where:
bonds (distance) C4'-P energy: -61.269
bonds (distance) P-C4' energy: -58.799
flat angles C4'-P-C4' energy: -80.279
flat angles P-C4'-P energy: -49.977
tors. eta vs tors. theta energy: -110.990
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: 3, replica: 1
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -1238.057441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.057441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.912032 (E_RNA)
where:
Base-Base interactions energy: -880.268
where: short stacking energy: -367.010
Base-Backbone interact. energy: 0.471
local terms energy: -359.115275
where:
bonds (distance) C4'-P energy: -66.608
bonds (distance) P-C4' energy: -72.566
flat angles C4'-P-C4' energy: -68.277
flat angles P-C4'-P energy: -47.747
tors. eta vs tors. theta energy: -103.917
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: 4, replica: 5
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -1250.582359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.582359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.378431 (E_RNA)
where:
Base-Base interactions energy: -887.868
where: short stacking energy: -355.591
Base-Backbone interact. energy: 2.095
local terms energy: -366.605165
where:
bonds (distance) C4'-P energy: -75.427
bonds (distance) P-C4' energy: -60.427
flat angles C4'-P-C4' energy: -76.317
flat angles P-C4'-P energy: -55.056
tors. eta vs tors. theta energy: -99.378
Dist. restrs. and SS energy: 1.796 (S_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: 164
Temperature: 1.100000
Total energy: -1155.686432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.686432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.558971 (E_RNA)
where:
Base-Base interactions energy: -807.732
where: short stacking energy: -342.418
Base-Backbone interact. energy: -3.965
local terms energy: -344.862416
where:
bonds (distance) C4'-P energy: -58.128
bonds (distance) P-C4' energy: -60.354
flat angles C4'-P-C4' energy: -80.274
flat angles P-C4'-P energy: -55.089
tors. eta vs tors. theta energy: -91.018
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -1099.248732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.248732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.235784 (E_RNA)
where:
Base-Base interactions energy: -794.775
where: short stacking energy: -343.570
Base-Backbone interact. energy: -1.080
local terms energy: -304.380903
where:
bonds (distance) C4'-P energy: -57.356
bonds (distance) P-C4' energy: -51.210
flat angles C4'-P-C4' energy: -66.500
flat angles P-C4'-P energy: -43.330
tors. eta vs tors. theta energy: -85.985
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: 7, replica: 8
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -1108.883234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.883234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.180731 (E_RNA)
where:
Base-Base interactions energy: -782.070
where: short stacking energy: -314.588
Base-Backbone interact. energy: -0.432
local terms energy: -327.678279
where:
bonds (distance) C4'-P energy: -61.603
bonds (distance) P-C4' energy: -62.637
flat angles C4'-P-C4' energy: -74.551
flat angles P-C4'-P energy: -51.731
tors. eta vs tors. theta energy: -77.156
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -976.050009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.050009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.487545 (E_RNA)
where:
Base-Base interactions energy: -699.341
where: short stacking energy: -288.237
Base-Backbone interact. energy: -0.038
local terms energy: -278.108836
where:
bonds (distance) C4'-P energy: -50.703
bonds (distance) P-C4' energy: -49.694
flat angles C4'-P-C4' energy: -62.733
flat angles P-C4'-P energy: -40.834
tors. eta vs tors. theta energy: -74.145
Dist. restrs. and SS energy: 1.438 (S_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: 164
Temperature: 1.300000
Total energy: -978.093803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.093803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.562146 (E_RNA)
where:
Base-Base interactions energy: -681.288
where: short stacking energy: -276.505
Base-Backbone interact. energy: 3.126
local terms energy: -305.400952
where:
bonds (distance) C4'-P energy: -57.233
bonds (distance) P-C4' energy: -70.851
flat angles C4'-P-C4' energy: -55.033
flat angles P-C4'-P energy: -46.678
tors. eta vs tors. theta energy: -75.605
Dist. restrs. and SS energy: 5.468 (S_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: -946.134989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.134989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.570643 (E_RNA)
where:
Base-Base interactions energy: -683.442
where: short stacking energy: -282.494
Base-Backbone interact. energy: -1.727
local terms energy: -263.401800
where:
bonds (distance) C4'-P energy: -61.559
bonds (distance) P-C4' energy: -40.200
flat angles C4'-P-C4' energy: -57.514
flat angles P-C4'-P energy: -35.736
tors. eta vs tors. theta energy: -68.393
Dist. restrs. and SS energy: 2.436 (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: 7
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1310.740987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.740987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.981644 (E_RNA)
where:
Base-Base interactions energy: -938.622
where: short stacking energy: -387.362
Base-Backbone interact. energy: -0.915
local terms energy: -372.445333
where:
bonds (distance) C4'-P energy: -58.766
bonds (distance) P-C4' energy: -68.505
flat angles C4'-P-C4' energy: -75.395
flat angles P-C4'-P energy: -50.652
tors. eta vs tors. theta energy: -119.127
Dist. restrs. and SS energy: 1.241 (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: 165
Temperature: 0.950000
Total energy: -1274.511195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.511195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.297396 (E_RNA)
where:
Base-Base interactions energy: -909.514
where: short stacking energy: -387.861
Base-Backbone interact. energy: -0.589
local terms energy: -365.193959
where:
bonds (distance) C4'-P energy: -66.476
bonds (distance) P-C4' energy: -60.830
flat angles C4'-P-C4' energy: -82.307
flat angles P-C4'-P energy: -48.032
tors. eta vs tors. theta energy: -107.549
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: 3, replica: 1
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -1250.173374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.173374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.833192 (E_RNA)
where:
Base-Base interactions energy: -878.561
where: short stacking energy: -372.838
Base-Backbone interact. energy: -0.880
local terms energy: -371.392195
where:
bonds (distance) C4'-P energy: -58.487
bonds (distance) P-C4' energy: -63.712
flat angles C4'-P-C4' energy: -81.433
flat angles P-C4'-P energy: -59.173
tors. eta vs tors. theta energy: -108.588
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -1233.878750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.878750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.254091 (E_RNA)
where:
Base-Base interactions energy: -877.749
where: short stacking energy: -352.145
Base-Backbone interact. energy: -0.923
local terms energy: -356.582101
where:
bonds (distance) C4'-P energy: -61.409
bonds (distance) P-C4' energy: -61.930
flat angles C4'-P-C4' energy: -72.272
flat angles P-C4'-P energy: -57.852
tors. eta vs tors. theta energy: -103.119
Dist. restrs. and SS energy: 1.375 (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: 10
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -1150.098269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.098269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.617598 (E_RNA)
where:
Base-Base interactions energy: -821.613
where: short stacking energy: -332.438
Base-Backbone interact. energy: 1.016
local terms energy: -331.020754
where:
bonds (distance) C4'-P energy: -67.217
bonds (distance) P-C4' energy: -49.677
flat angles C4'-P-C4' energy: -78.889
flat angles P-C4'-P energy: -47.450
tors. eta vs tors. theta energy: -87.787
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -1081.917919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.917919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.027326 (E_RNA)
where:
Base-Base interactions energy: -776.633
where: short stacking energy: -334.323
Base-Backbone interact. energy: 0.911
local terms energy: -308.305463
where:
bonds (distance) C4'-P energy: -56.557
bonds (distance) P-C4' energy: -43.667
flat angles C4'-P-C4' energy: -68.566
flat angles P-C4'-P energy: -50.824
tors. eta vs tors. theta energy: -88.690
Dist. restrs. and SS energy: 2.109 (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: 165
Temperature: 1.200000
Total energy: -1115.654014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.654014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.991255 (E_RNA)
where:
Base-Base interactions energy: -800.630
where: short stacking energy: -321.493
Base-Backbone interact. energy: 3.744
local terms energy: -320.105285
where:
bonds (distance) C4'-P energy: -61.619
bonds (distance) P-C4' energy: -62.543
flat angles C4'-P-C4' energy: -58.227
flat angles P-C4'-P energy: -51.889
tors. eta vs tors. theta energy: -85.827
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -991.551825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.551825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.368510 (E_RNA)
where:
Base-Base interactions energy: -711.517
where: short stacking energy: -289.778
Base-Backbone interact. energy: -1.527
local terms energy: -281.523926
where:
bonds (distance) C4'-P energy: -49.303
bonds (distance) P-C4' energy: -57.172
flat angles C4'-P-C4' energy: -57.095
flat angles P-C4'-P energy: -42.649
tors. eta vs tors. theta energy: -75.304
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -942.849329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.849329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.125283 (E_RNA)
where:
Base-Base interactions energy: -698.156
where: short stacking energy: -274.907
Base-Backbone interact. energy: 6.609
local terms energy: -252.578394
where:
bonds (distance) C4'-P energy: -39.992
bonds (distance) P-C4' energy: -48.831
flat angles C4'-P-C4' energy: -60.306
flat angles P-C4'-P energy: -42.385
tors. eta vs tors. theta energy: -61.065
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: 10, replica: 4
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -959.704935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.704935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.582656 (E_RNA)
where:
Base-Base interactions energy: -676.246
where: short stacking energy: -275.794
Base-Backbone interact. energy: -0.773
local terms energy: -285.563510
where:
bonds (distance) C4'-P energy: -64.799
bonds (distance) P-C4' energy: -43.340
flat angles C4'-P-C4' energy: -62.956
flat angles P-C4'-P energy: -43.394
tors. eta vs tors. theta energy: -71.075
Dist. restrs. and SS energy: 2.878 (S_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: 166
Temperature: 0.900000
Total energy: -1322.536786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.536786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.683709 (E_RNA)
where:
Base-Base interactions energy: -942.411
where: short stacking energy: -383.053
Base-Backbone interact. energy: -1.574
local terms energy: -379.699033
where:
bonds (distance) C4'-P energy: -66.570
bonds (distance) P-C4' energy: -68.706
flat angles C4'-P-C4' energy: -76.792
flat angles P-C4'-P energy: -52.751
tors. eta vs tors. theta energy: -114.879
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -1295.992321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.992321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.624460 (E_RNA)
where:
Base-Base interactions energy: -909.767
where: short stacking energy: -385.734
Base-Backbone interact. energy: -0.501
local terms energy: -386.356323
where:
bonds (distance) C4'-P energy: -69.807
bonds (distance) P-C4' energy: -67.736
flat angles C4'-P-C4' energy: -77.087
flat angles P-C4'-P energy: -59.833
tors. eta vs tors. theta energy: -111.893
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: 1
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -1216.590779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.590779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.965838 (E_RNA)
where:
Base-Base interactions energy: -859.826
where: short stacking energy: -355.042
Base-Backbone interact. energy: 0.343
local terms energy: -358.482724
where:
bonds (distance) C4'-P energy: -62.649
bonds (distance) P-C4' energy: -71.486
flat angles C4'-P-C4' energy: -71.782
flat angles P-C4'-P energy: -51.244
tors. eta vs tors. theta energy: -101.322
Dist. restrs. and SS energy: 1.375 (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: 5
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -1221.680064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.680064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.987255 (E_RNA)
where:
Base-Base interactions energy: -876.804
where: short stacking energy: -353.762
Base-Backbone interact. energy: -1.238
local terms energy: -344.945228
where:
bonds (distance) C4'-P energy: -63.911
bonds (distance) P-C4' energy: -66.024
flat angles C4'-P-C4' energy: -74.900
flat angles P-C4'-P energy: -39.736
tors. eta vs tors. theta energy: -100.374
Dist. restrs. and SS energy: 1.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -1120.496708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.496708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.669769 (E_RNA)
where:
Base-Base interactions energy: -772.612
where: short stacking energy: -321.119
Base-Backbone interact. energy: -1.403
local terms energy: -347.654611
where:
bonds (distance) C4'-P energy: -69.297
bonds (distance) P-C4' energy: -67.303
flat angles C4'-P-C4' energy: -74.672
flat angles P-C4'-P energy: -48.330
tors. eta vs tors. theta energy: -88.052
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: 6, replica: 10
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -1104.076517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.076517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.796934 (E_RNA)
where:
Base-Base interactions energy: -794.259
where: short stacking energy: -331.408
Base-Backbone interact. energy: 0.939
local terms energy: -311.476495
where:
bonds (distance) C4'-P energy: -50.691
bonds (distance) P-C4' energy: -66.679
flat angles C4'-P-C4' energy: -59.503
flat angles P-C4'-P energy: -44.024
tors. eta vs tors. theta energy: -90.580
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: 7, replica: 8
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -1106.550518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.550518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.749506 (E_RNA)
where:
Base-Base interactions energy: -776.917
where: short stacking energy: -318.368
Base-Backbone interact. energy: -1.981
local terms energy: -329.254715
where:
bonds (distance) C4'-P energy: -49.831
bonds (distance) P-C4' energy: -69.129
flat angles C4'-P-C4' energy: -75.090
flat angles P-C4'-P energy: -46.653
tors. eta vs tors. theta energy: -88.551
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -991.907270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.907270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.052096 (E_RNA)
where:
Base-Base interactions energy: -700.000
where: short stacking energy: -274.432
Base-Backbone interact. energy: -1.102
local terms energy: -291.950026
where:
bonds (distance) C4'-P energy: -45.134
bonds (distance) P-C4' energy: -57.223
flat angles C4'-P-C4' energy: -72.470
flat angles P-C4'-P energy: -47.504
tors. eta vs tors. theta energy: -69.619
Dist. restrs. and SS energy: 1.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -966.075350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.075350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.430072 (E_RNA)
where:
Base-Base interactions energy: -682.971
where: short stacking energy: -260.222
Base-Backbone interact. energy: 3.193
local terms energy: -287.652613
where:
bonds (distance) C4'-P energy: -46.592
bonds (distance) P-C4' energy: -63.779
flat angles C4'-P-C4' energy: -74.350
flat angles P-C4'-P energy: -40.025
tors. eta vs tors. theta energy: -62.907
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -948.262274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.262274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.694928 (E_RNA)
where:
Base-Base interactions energy: -663.029
where: short stacking energy: -261.303
Base-Backbone interact. energy: -0.996
local terms energy: -287.670429
where:
bonds (distance) C4'-P energy: -49.669
bonds (distance) P-C4' energy: -61.473
flat angles C4'-P-C4' energy: -71.000
flat angles P-C4'-P energy: -38.778
tors. eta vs tors. theta energy: -66.751
Dist. restrs. and SS energy: 3.433 (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: 7
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -1333.256116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.256116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.613937 (E_RNA)
where:
Base-Base interactions energy: -938.990
where: short stacking energy: -383.456
Base-Backbone interact. energy: -2.505
local terms energy: -392.118835
where:
bonds (distance) C4'-P energy: -68.417
bonds (distance) P-C4' energy: -76.824
flat angles C4'-P-C4' energy: -76.565
flat angles P-C4'-P energy: -56.275
tors. eta vs tors. theta energy: -114.038
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: 9
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -1272.427107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.427107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.149726 (E_RNA)
where:
Base-Base interactions energy: -899.486
where: short stacking energy: -379.271
Base-Backbone interact. energy: 0.282
local terms energy: -373.944846
where:
bonds (distance) C4'-P energy: -69.435
bonds (distance) P-C4' energy: -66.923
flat angles C4'-P-C4' energy: -78.655
flat angles P-C4'-P energy: -48.442
tors. eta vs tors. theta energy: -110.489
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: 3, replica: 1
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -1230.677834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.677834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.935879 (E_RNA)
where:
Base-Base interactions energy: -874.754
where: short stacking energy: -365.107
Base-Backbone interact. energy: -0.297
local terms energy: -356.885462
where:
bonds (distance) C4'-P energy: -53.063
bonds (distance) P-C4' energy: -64.228
flat angles C4'-P-C4' energy: -82.725
flat angles P-C4'-P energy: -48.676
tors. eta vs tors. theta energy: -108.194
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: 4, replica: 5
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -1211.686040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.686040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.190070 (E_RNA)
where:
Base-Base interactions energy: -889.715
where: short stacking energy: -346.472
Base-Backbone interact. energy: -0.329
local terms energy: -323.145479
where:
bonds (distance) C4'-P energy: -56.986
bonds (distance) P-C4' energy: -52.358
flat angles C4'-P-C4' energy: -72.591
flat angles P-C4'-P energy: -46.261
tors. eta vs tors. theta energy: -94.949
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: 5, replica: 6
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -1118.811882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.811882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.237248 (E_RNA)
where:
Base-Base interactions energy: -791.856
where: short stacking energy: -333.406
Base-Backbone interact. energy: 0.982
local terms energy: -328.363117
where:
bonds (distance) C4'-P energy: -64.692
bonds (distance) P-C4' energy: -65.099
flat angles C4'-P-C4' energy: -72.794
flat angles P-C4'-P energy: -40.112
tors. eta vs tors. theta energy: -85.667
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -1095.389426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.389426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.539753 (E_RNA)
where:
Base-Base interactions energy: -779.554
where: short stacking energy: -335.682
Base-Backbone interact. energy: -0.761
local terms energy: -316.224600
where:
bonds (distance) C4'-P energy: -56.836
bonds (distance) P-C4' energy: -55.887
flat angles C4'-P-C4' energy: -67.586
flat angles P-C4'-P energy: -51.195
tors. eta vs tors. theta energy: -84.720
Dist. restrs. and SS energy: 1.150 (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: 10
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -1098.100543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.100543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.076845 (E_RNA)
where:
Base-Base interactions energy: -774.367
where: short stacking energy: -326.385
Base-Backbone interact. energy: -1.125
local terms energy: -323.584275
where:
bonds (distance) C4'-P energy: -62.817
bonds (distance) P-C4' energy: -56.496
flat angles C4'-P-C4' energy: -64.400
flat angles P-C4'-P energy: -47.310
tors. eta vs tors. theta energy: -92.561
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: 8, replica: 2
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -988.674391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.674391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.608448 (E_RNA)
where:
Base-Base interactions energy: -697.406
where: short stacking energy: -293.855
Base-Backbone interact. energy: -0.718
local terms energy: -291.484753
where:
bonds (distance) C4'-P energy: -65.127
bonds (distance) P-C4' energy: -51.865
flat angles C4'-P-C4' energy: -59.693
flat angles P-C4'-P energy: -45.466
tors. eta vs tors. theta energy: -69.334
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: 3
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -962.607705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.607705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.004292 (E_RNA)
where:
Base-Base interactions energy: -683.277
where: short stacking energy: -261.445
Base-Backbone interact. energy: -1.114
local terms energy: -279.613356
where:
bonds (distance) C4'-P energy: -53.011
bonds (distance) P-C4' energy: -55.847
flat angles C4'-P-C4' energy: -53.245
flat angles P-C4'-P energy: -47.463
tors. eta vs tors. theta energy: -70.048
Dist. restrs. and SS energy: 1.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -955.497182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.497182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.412492 (E_RNA)
where:
Base-Base interactions energy: -681.368
where: short stacking energy: -269.600
Base-Backbone interact. energy: -1.356
local terms energy: -278.688943
where:
bonds (distance) C4'-P energy: -60.309
bonds (distance) P-C4' energy: -54.138
flat angles C4'-P-C4' energy: -53.862
flat angles P-C4'-P energy: -44.551
tors. eta vs tors. theta energy: -65.829
Dist. restrs. and SS energy: 5.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1328.216882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.216882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.439605 (E_RNA)
where:
Base-Base interactions energy: -938.644
where: short stacking energy: -397.067
Base-Backbone interact. energy: -1.496
local terms energy: -388.299049
where:
bonds (distance) C4'-P energy: -64.419
bonds (distance) P-C4' energy: -67.344
flat angles C4'-P-C4' energy: -83.824
flat angles P-C4'-P energy: -52.959
tors. eta vs tors. theta energy: -119.753
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: 9
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -1280.276218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.276218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.656950 (E_RNA)
where:
Base-Base interactions energy: -913.703
where: short stacking energy: -401.052
Base-Backbone interact. energy: -0.901
local terms energy: -367.053012
where:
bonds (distance) C4'-P energy: -62.734
bonds (distance) P-C4' energy: -66.524
flat angles C4'-P-C4' energy: -75.109
flat angles P-C4'-P energy: -52.671
tors. eta vs tors. theta energy: -110.015
Dist. restrs. and SS energy: 1.381 (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: 5
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -1243.846058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.846058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.438060 (E_RNA)
where:
Base-Base interactions energy: -894.411
where: short stacking energy: -354.163
Base-Backbone interact. energy: -0.682
local terms energy: -349.345534
where:
bonds (distance) C4'-P energy: -63.824
bonds (distance) P-C4' energy: -57.629
flat angles C4'-P-C4' energy: -75.498
flat angles P-C4'-P energy: -50.506
tors. eta vs tors. theta energy: -101.888
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: 1
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -1201.983641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.983641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.220193 (E_RNA)
where:
Base-Base interactions energy: -837.470
where: short stacking energy: -345.770
Base-Backbone interact. energy: -1.669
local terms energy: -364.081598
where:
bonds (distance) C4'-P energy: -64.998
bonds (distance) P-C4' energy: -64.338
flat angles C4'-P-C4' energy: -74.975
flat angles P-C4'-P energy: -54.954
tors. eta vs tors. theta energy: -104.816
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -1111.216462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.216462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.006126 (E_RNA)
where:
Base-Base interactions energy: -772.848
where: short stacking energy: -327.416
Base-Backbone interact. energy: 2.254
local terms energy: -341.412272
where:
bonds (distance) C4'-P energy: -63.253
bonds (distance) P-C4' energy: -61.153
flat angles C4'-P-C4' energy: -65.232
flat angles P-C4'-P energy: -60.228
tors. eta vs tors. theta energy: -91.547
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: 6, replica: 8
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -1102.281358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.281358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.038635 (E_RNA)
where:
Base-Base interactions energy: -767.388
where: short stacking energy: -325.063
Base-Backbone interact. energy: -0.302
local terms energy: -336.349403
where:
bonds (distance) C4'-P energy: -49.906
bonds (distance) P-C4' energy: -62.349
flat angles C4'-P-C4' energy: -66.287
flat angles P-C4'-P energy: -54.030
tors. eta vs tors. theta energy: -103.778
Dist. restrs. and SS energy: 1.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -1093.118102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.118102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.547550 (E_RNA)
where:
Base-Base interactions energy: -785.743
where: short stacking energy: -320.424
Base-Backbone interact. energy: -0.775
local terms energy: -308.029351
where:
bonds (distance) C4'-P energy: -43.149
bonds (distance) P-C4' energy: -47.756
flat angles C4'-P-C4' energy: -75.353
flat angles P-C4'-P energy: -52.892
tors. eta vs tors. theta energy: -88.879
Dist. restrs. and SS energy: 1.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -980.871778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.871778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.570081 (E_RNA)
where:
Base-Base interactions energy: -692.769
where: short stacking energy: -294.964
Base-Backbone interact. energy: -1.293
local terms energy: -288.507345
where:
bonds (distance) C4'-P energy: -57.484
bonds (distance) P-C4' energy: -54.415
flat angles C4'-P-C4' energy: -61.259
flat angles P-C4'-P energy: -40.582
tors. eta vs tors. theta energy: -74.768
Dist. restrs. and SS energy: 1.698 (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: 3
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -1009.328668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.328668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.297209 (E_RNA)
where:
Base-Base interactions energy: -713.506
where: short stacking energy: -286.257
Base-Backbone interact. energy: 0.466
local terms energy: -297.256584
where:
bonds (distance) C4'-P energy: -60.535
bonds (distance) P-C4' energy: -54.500
flat angles C4'-P-C4' energy: -70.586
flat angles P-C4'-P energy: -37.590
tors. eta vs tors. theta energy: -74.045
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: 10, replica: 4
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -940.574372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.574372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.045602 (E_RNA)
where:
Base-Base interactions energy: -671.790
where: short stacking energy: -268.519
Base-Backbone interact. energy: -0.149
local terms energy: -275.106794
where:
bonds (distance) C4'-P energy: -40.176
bonds (distance) P-C4' energy: -62.719
flat angles C4'-P-C4' energy: -65.896
flat angles P-C4'-P energy: -43.925
tors. eta vs tors. theta energy: -62.390
Dist. restrs. and SS energy: 6.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1314.867328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.867328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.220338 (E_RNA)
where:
Base-Base interactions energy: -940.805
where: short stacking energy: -391.354
Base-Backbone interact. energy: -1.819
local terms energy: -373.596354
where:
bonds (distance) C4'-P energy: -66.589
bonds (distance) P-C4' energy: -61.078
flat angles C4'-P-C4' energy: -75.174
flat angles P-C4'-P energy: -57.518
tors. eta vs tors. theta energy: -113.238
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -1268.750589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.750589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.932191 (E_RNA)
where:
Base-Base interactions energy: -917.665
where: short stacking energy: -365.465
Base-Backbone interact. energy: -0.910
local terms energy: -351.356622
where:
bonds (distance) C4'-P energy: -59.960
bonds (distance) P-C4' energy: -60.947
flat angles C4'-P-C4' energy: -75.396
flat angles P-C4'-P energy: -48.812
tors. eta vs tors. theta energy: -106.241
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -1271.785144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.785144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.040787 (E_RNA)
where:
Base-Base interactions energy: -915.329
where: short stacking energy: -385.277
Base-Backbone interact. energy: -1.579
local terms energy: -356.132318
where:
bonds (distance) C4'-P energy: -56.797
bonds (distance) P-C4' energy: -65.000
flat angles C4'-P-C4' energy: -73.915
flat angles P-C4'-P energy: -53.957
tors. eta vs tors. theta energy: -106.463
Dist. restrs. and SS energy: 1.256 (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: 1
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -1219.866829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.866829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.433582 (E_RNA)
where:
Base-Base interactions energy: -863.871
where: short stacking energy: -352.201
Base-Backbone interact. energy: -0.868
local terms energy: -355.850322
where:
bonds (distance) C4'-P energy: -62.174
bonds (distance) P-C4' energy: -60.546
flat angles C4'-P-C4' energy: -73.312
flat angles P-C4'-P energy: -53.929
tors. eta vs tors. theta energy: -105.889
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -1138.163753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.163753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.853948 (E_RNA)
where:
Base-Base interactions energy: -811.447
where: short stacking energy: -339.740
Base-Backbone interact. energy: 0.720
local terms energy: -328.126274
where:
bonds (distance) C4'-P energy: -50.716
bonds (distance) P-C4' energy: -62.925
flat angles C4'-P-C4' energy: -77.419
flat angles P-C4'-P energy: -51.386
tors. eta vs tors. theta energy: -85.679
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: 6, replica: 8
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -1120.592941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.592941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.626082 (E_RNA)
where:
Base-Base interactions energy: -799.764
where: short stacking energy: -338.952
Base-Backbone interact. energy: 8.690
local terms energy: -330.553037
where:
bonds (distance) C4'-P energy: -63.101
bonds (distance) P-C4' energy: -55.330
flat angles C4'-P-C4' energy: -62.017
flat angles P-C4'-P energy: -49.002
tors. eta vs tors. theta energy: -101.104
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: 10
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -1073.434447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.434447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.888095 (E_RNA)
where:
Base-Base interactions energy: -764.371
where: short stacking energy: -313.721
Base-Backbone interact. energy: -0.401
local terms energy: -310.117015
where:
bonds (distance) C4'-P energy: -58.925
bonds (distance) P-C4' energy: -60.092
flat angles C4'-P-C4' energy: -66.298
flat angles P-C4'-P energy: -44.027
tors. eta vs tors. theta energy: -80.775
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -1002.954436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.954436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.568183 (E_RNA)
where:
Base-Base interactions energy: -715.450
where: short stacking energy: -271.594
Base-Backbone interact. energy: 0.251
local terms energy: -290.369484
where:
bonds (distance) C4'-P energy: -59.156
bonds (distance) P-C4' energy: -58.374
flat angles C4'-P-C4' energy: -52.000
flat angles P-C4'-P energy: -41.311
tors. eta vs tors. theta energy: -79.529
Dist. restrs. and SS energy: 2.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -973.329498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.329498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.852520 (E_RNA)
where:
Base-Base interactions energy: -689.712
where: short stacking energy: -283.408
Base-Backbone interact. energy: 0.178
local terms energy: -285.318296
where:
bonds (distance) C4'-P energy: -54.957
bonds (distance) P-C4' energy: -49.946
flat angles C4'-P-C4' energy: -66.431
flat angles P-C4'-P energy: -38.586
tors. eta vs tors. theta energy: -75.398
Dist. restrs. and SS energy: 1.523 (S_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: -925.306792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.306792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.524881 (E_RNA)
where:
Base-Base interactions energy: -658.470
where: short stacking energy: -263.920
Base-Backbone interact. energy: 0.262
local terms energy: -271.317292
where:
bonds (distance) C4'-P energy: -55.135
bonds (distance) P-C4' energy: -65.798
flat angles C4'-P-C4' energy: -50.932
flat angles P-C4'-P energy: -30.070
tors. eta vs tors. theta energy: -69.382
Dist. restrs. and SS energy: 4.218 (S_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: 170
Temperature: 0.900000
Total energy: -1316.081715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.081715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.606100 (E_RNA)
where:
Base-Base interactions energy: -950.332
where: short stacking energy: -389.252
Base-Backbone interact. energy: -1.422
local terms energy: -364.851791
where:
bonds (distance) C4'-P energy: -65.317
bonds (distance) P-C4' energy: -64.509
flat angles C4'-P-C4' energy: -80.173
flat angles P-C4'-P energy: -47.645
tors. eta vs tors. theta energy: -107.209
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: 5
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -1269.667073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.667073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.859950 (E_RNA)
where:
Base-Base interactions energy: -906.526
where: short stacking energy: -362.091
Base-Backbone interact. energy: -0.552
local terms energy: -363.781787
where:
bonds (distance) C4'-P energy: -70.593
bonds (distance) P-C4' energy: -73.822
flat angles C4'-P-C4' energy: -71.017
flat angles P-C4'-P energy: -46.023
tors. eta vs tors. theta energy: -102.326
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: 9
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -1262.839850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.839850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.260015 (E_RNA)
where:
Base-Base interactions energy: -905.563
where: short stacking energy: -363.385
Base-Backbone interact. energy: -0.944
local terms energy: -357.690671
where:
bonds (distance) C4'-P energy: -64.928
bonds (distance) P-C4' energy: -62.995
flat angles C4'-P-C4' energy: -74.314
flat angles P-C4'-P energy: -50.850
tors. eta vs tors. theta energy: -104.604
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -1223.077322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.077322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.803953 (E_RNA)
where:
Base-Base interactions energy: -863.210
where: short stacking energy: -358.111
Base-Backbone interact. energy: 0.765
local terms energy: -362.991123
where:
bonds (distance) C4'-P energy: -60.708
bonds (distance) P-C4' energy: -64.120
flat angles C4'-P-C4' energy: -73.949
flat angles P-C4'-P energy: -57.933
tors. eta vs tors. theta energy: -106.281
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -1106.456808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.456808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.884320 (E_RNA)
where:
Base-Base interactions energy: -762.885
where: short stacking energy: -321.124
Base-Backbone interact. energy: -0.920
local terms energy: -344.079581
where:
bonds (distance) C4'-P energy: -57.182
bonds (distance) P-C4' energy: -69.754
flat angles C4'-P-C4' energy: -69.562
flat angles P-C4'-P energy: -55.212
tors. eta vs tors. theta energy: -92.370
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -1113.082441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.082441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.702631 (E_RNA)
where:
Base-Base interactions energy: -799.921
where: short stacking energy: -339.524
Base-Backbone interact. energy: -1.337
local terms energy: -313.444781
where:
bonds (distance) C4'-P energy: -62.054
bonds (distance) P-C4' energy: -43.822
flat angles C4'-P-C4' energy: -62.558
flat angles P-C4'-P energy: -50.903
tors. eta vs tors. theta energy: -94.108
Dist. restrs. and SS energy: 1.620 (S_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: 170
Temperature: 1.200000
Total energy: -1030.522495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.522495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.532125 (E_RNA)
where:
Base-Base interactions energy: -726.366
where: short stacking energy: -288.005
Base-Backbone interact. energy: -0.360
local terms energy: -306.805199
where:
bonds (distance) C4'-P energy: -40.802
bonds (distance) P-C4' energy: -70.237
flat angles C4'-P-C4' energy: -71.506
flat angles P-C4'-P energy: -45.717
tors. eta vs tors. theta energy: -78.543
Dist. restrs. and SS energy: 3.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -1031.062282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.062282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.625886 (E_RNA)
where:
Base-Base interactions energy: -733.426
where: short stacking energy: -282.833
Base-Backbone interact. energy: -0.343
local terms energy: -298.857406
where:
bonds (distance) C4'-P energy: -42.781
bonds (distance) P-C4' energy: -56.707
flat angles C4'-P-C4' energy: -65.536
flat angles P-C4'-P energy: -54.857
tors. eta vs tors. theta energy: -78.978
Dist. restrs. and SS energy: 1.564 (S_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: 170
Temperature: 1.300000
Total energy: -961.968762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.968762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.077226 (E_RNA)
where:
Base-Base interactions energy: -673.840
where: short stacking energy: -263.950
Base-Backbone interact. energy: 4.612
local terms energy: -293.848956
where:
bonds (distance) C4'-P energy: -58.234
bonds (distance) P-C4' energy: -63.156
flat angles C4'-P-C4' energy: -63.102
flat angles P-C4'-P energy: -38.270
tors. eta vs tors. theta energy: -71.087
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: 10, replica: 4
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -936.327983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.327983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.801094 (E_RNA)
where:
Base-Base interactions energy: -675.693
where: short stacking energy: -258.567
Base-Backbone interact. energy: 2.923
local terms energy: -265.031069
where:
bonds (distance) C4'-P energy: -56.965
bonds (distance) P-C4' energy: -52.721
flat angles C4'-P-C4' energy: -53.309
flat angles P-C4'-P energy: -34.826
tors. eta vs tors. theta energy: -67.211
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -1324.991837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.991837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.254650 (E_RNA)
where:
Base-Base interactions energy: -930.670
where: short stacking energy: -378.451
Base-Backbone interact. energy: -0.962
local terms energy: -393.622095
where:
bonds (distance) C4'-P energy: -65.128
bonds (distance) P-C4' energy: -70.430
flat angles C4'-P-C4' energy: -79.907
flat angles P-C4'-P energy: -63.793
tors. eta vs tors. theta energy: -114.363
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -1303.195830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.195830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.612447 (E_RNA)
where:
Base-Base interactions energy: -933.958
where: short stacking energy: -376.718
Base-Backbone interact. energy: -1.610
local terms energy: -368.045190
where:
bonds (distance) C4'-P energy: -52.825
bonds (distance) P-C4' energy: -66.867
flat angles C4'-P-C4' energy: -83.473
flat angles P-C4'-P energy: -56.383
tors. eta vs tors. theta energy: -108.497
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: 5
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -1242.290596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.290596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.397856 (E_RNA)
where:
Base-Base interactions energy: -898.633
where: short stacking energy: -366.771
Base-Backbone interact. energy: -1.475
local terms energy: -343.290113
where:
bonds (distance) C4'-P energy: -47.714
bonds (distance) P-C4' energy: -69.383
flat angles C4'-P-C4' energy: -75.280
flat angles P-C4'-P energy: -44.511
tors. eta vs tors. theta energy: -106.401
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: 4, replica: 1
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -1235.347401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.347401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.293815 (E_RNA)
where:
Base-Base interactions energy: -876.944
where: short stacking energy: -369.634
Base-Backbone interact. energy: -0.656
local terms energy: -358.694270
where:
bonds (distance) C4'-P energy: -59.541
bonds (distance) P-C4' energy: -66.664
flat angles C4'-P-C4' energy: -70.554
flat angles P-C4'-P energy: -56.063
tors. eta vs tors. theta energy: -105.872
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: 5, replica: 6
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -1149.083462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.083462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.461853 (E_RNA)
where:
Base-Base interactions energy: -812.991
where: short stacking energy: -336.809
Base-Backbone interact. energy: 0.053
local terms energy: -336.524446
where:
bonds (distance) C4'-P energy: -52.055
bonds (distance) P-C4' energy: -69.931
flat angles C4'-P-C4' energy: -67.492
flat angles P-C4'-P energy: -53.618
tors. eta vs tors. theta energy: -93.428
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -1105.563259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.563259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.986983 (E_RNA)
where:
Base-Base interactions energy: -768.003
where: short stacking energy: -305.082
Base-Backbone interact. energy: -1.306
local terms energy: -337.678648
where:
bonds (distance) C4'-P energy: -63.582
bonds (distance) P-C4' energy: -65.961
flat angles C4'-P-C4' energy: -66.183
flat angles P-C4'-P energy: -52.025
tors. eta vs tors. theta energy: -89.928
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: 7, replica: 3
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -1058.455282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.455282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.379283 (E_RNA)
where:
Base-Base interactions energy: -740.415
where: short stacking energy: -286.909
Base-Backbone interact. energy: 4.385
local terms energy: -323.348598
where:
bonds (distance) C4'-P energy: -63.635
bonds (distance) P-C4' energy: -63.344
flat angles C4'-P-C4' energy: -72.175
flat angles P-C4'-P energy: -49.029
tors. eta vs tors. theta energy: -75.166
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: 8, replica: 2
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -966.861793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.861793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.762601 (E_RNA)
where:
Base-Base interactions energy: -683.338
where: short stacking energy: -278.798
Base-Backbone interact. energy: -1.058
local terms energy: -286.366098
where:
bonds (distance) C4'-P energy: -53.215
bonds (distance) P-C4' energy: -55.729
flat angles C4'-P-C4' energy: -60.609
flat angles P-C4'-P energy: -50.198
tors. eta vs tors. theta energy: -66.615
Dist. restrs. and SS energy: 3.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -1037.192707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.192707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.068215 (E_RNA)
where:
Base-Base interactions energy: -730.852
where: short stacking energy: -304.307
Base-Backbone interact. energy: 2.680
local terms energy: -309.896104
where:
bonds (distance) C4'-P energy: -61.061
bonds (distance) P-C4' energy: -61.091
flat angles C4'-P-C4' energy: -64.799
flat angles P-C4'-P energy: -43.663
tors. eta vs tors. theta energy: -79.282
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -939.945603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.945603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.110967 (E_RNA)
where:
Base-Base interactions energy: -681.724
where: short stacking energy: -264.289
Base-Backbone interact. energy: -2.587
local terms energy: -259.800421
where:
bonds (distance) C4'-P energy: -50.792
bonds (distance) P-C4' energy: -52.870
flat angles C4'-P-C4' energy: -55.405
flat angles P-C4'-P energy: -43.130
tors. eta vs tors. theta energy: -57.603
Dist. restrs. and SS energy: 4.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -1318.873105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.873105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.174290 (E_RNA)
where:
Base-Base interactions energy: -930.434
where: short stacking energy: -389.325
Base-Backbone interact. energy: -0.788
local terms energy: -387.951733
where:
bonds (distance) C4'-P energy: -62.624
bonds (distance) P-C4' energy: -69.159
flat angles C4'-P-C4' energy: -80.498
flat angles P-C4'-P energy: -58.952
tors. eta vs tors. theta energy: -116.720
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -1319.174950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.174950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.724008 (E_RNA)
where:
Base-Base interactions energy: -948.723
where: short stacking energy: -388.436
Base-Backbone interact. energy: -0.897
local terms energy: -370.104183
where:
bonds (distance) C4'-P energy: -66.098
bonds (distance) P-C4' energy: -61.298
flat angles C4'-P-C4' energy: -78.699
flat angles P-C4'-P energy: -52.349
tors. eta vs tors. theta energy: -111.660
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: 3, replica: 5
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -1232.619246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.619246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.981556 (E_RNA)
where:
Base-Base interactions energy: -869.720
where: short stacking energy: -344.296
Base-Backbone interact. energy: -1.022
local terms energy: -363.239664
where:
bonds (distance) C4'-P energy: -60.168
bonds (distance) P-C4' energy: -71.521
flat angles C4'-P-C4' energy: -72.399
flat angles P-C4'-P energy: -50.545
tors. eta vs tors. theta energy: -108.606
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: 4, replica: 1
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -1217.972715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.972715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.314846 (E_RNA)
where:
Base-Base interactions energy: -872.933
where: short stacking energy: -360.493
Base-Backbone interact. energy: 0.079
local terms energy: -347.461214
where:
bonds (distance) C4'-P energy: -46.679
bonds (distance) P-C4' energy: -65.127
flat angles C4'-P-C4' energy: -68.233
flat angles P-C4'-P energy: -61.746
tors. eta vs tors. theta energy: -105.676
Dist. restrs. and SS energy: 2.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -1118.313921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.313921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.763723 (E_RNA)
where:
Base-Base interactions energy: -799.852
where: short stacking energy: -333.169
Base-Backbone interact. energy: -1.514
local terms energy: -318.397125
where:
bonds (distance) C4'-P energy: -52.739
bonds (distance) P-C4' energy: -53.559
flat angles C4'-P-C4' energy: -72.776
flat angles P-C4'-P energy: -48.518
tors. eta vs tors. theta energy: -90.804
Dist. restrs. and SS energy: 1.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -1141.912537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.912537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.569801 (E_RNA)
where:
Base-Base interactions energy: -816.389
where: short stacking energy: -332.714
Base-Backbone interact. energy: -0.482
local terms energy: -325.698843
where:
bonds (distance) C4'-P energy: -48.318
bonds (distance) P-C4' energy: -61.154
flat angles C4'-P-C4' energy: -67.914
flat angles P-C4'-P energy: -49.255
tors. eta vs tors. theta energy: -99.058
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: 7, replica: 2
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -1003.668980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.668980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.563434 (E_RNA)
where:
Base-Base interactions energy: -696.885
where: short stacking energy: -282.241
Base-Backbone interact. energy: 0.319
local terms energy: -308.997539
where:
bonds (distance) C4'-P energy: -67.103
bonds (distance) P-C4' energy: -66.064
flat angles C4'-P-C4' energy: -65.965
flat angles P-C4'-P energy: -45.493
tors. eta vs tors. theta energy: -64.373
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -988.277731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.277731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.884955 (E_RNA)
where:
Base-Base interactions energy: -705.565
where: short stacking energy: -296.267
Base-Backbone interact. energy: -1.769
local terms energy: -282.551220
where:
bonds (distance) C4'-P energy: -41.542
bonds (distance) P-C4' energy: -52.197
flat angles C4'-P-C4' energy: -79.353
flat angles P-C4'-P energy: -35.837
tors. eta vs tors. theta energy: -73.621
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: 10
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -1008.696801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.696801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.207107 (E_RNA)
where:
Base-Base interactions energy: -717.338
where: short stacking energy: -283.316
Base-Backbone interact. energy: 0.023
local terms energy: -291.892950
where:
bonds (distance) C4'-P energy: -51.136
bonds (distance) P-C4' energy: -50.291
flat angles C4'-P-C4' energy: -63.250
flat angles P-C4'-P energy: -54.989
tors. eta vs tors. theta energy: -72.227
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: 10, replica: 4
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -924.810973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.810973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.168648 (E_RNA)
where:
Base-Base interactions energy: -685.201
where: short stacking energy: -271.277
Base-Backbone interact. energy: 3.774
local terms energy: -245.741874
where:
bonds (distance) C4'-P energy: -41.006
bonds (distance) P-C4' energy: -45.965
flat angles C4'-P-C4' energy: -58.411
flat angles P-C4'-P energy: -35.258
tors. eta vs tors. theta energy: -65.102
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: 1, replica: 7
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1333.844688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.844688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.589654 (E_RNA)
where:
Base-Base interactions energy: -940.831
where: short stacking energy: -385.122
Base-Backbone interact. energy: 0.129
local terms energy: -393.887809
where:
bonds (distance) C4'-P energy: -72.741
bonds (distance) P-C4' energy: -68.359
flat angles C4'-P-C4' energy: -81.932
flat angles P-C4'-P energy: -60.231
tors. eta vs tors. theta energy: -110.625
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: 2, replica: 9
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -1324.865948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.865948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.950110 (E_RNA)
where:
Base-Base interactions energy: -929.969
where: short stacking energy: -397.333
Base-Backbone interact. energy: -1.762
local terms energy: -394.218489
where:
bonds (distance) C4'-P energy: -65.678
bonds (distance) P-C4' energy: -70.349
flat angles C4'-P-C4' energy: -84.788
flat angles P-C4'-P energy: -57.726
tors. eta vs tors. theta energy: -115.677
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -1236.754162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.754162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.633202 (E_RNA)
where:
Base-Base interactions energy: -876.243
where: short stacking energy: -372.879
Base-Backbone interact. energy: 1.953
local terms energy: -363.343105
where:
bonds (distance) C4'-P energy: -66.421
bonds (distance) P-C4' energy: -69.457
flat angles C4'-P-C4' energy: -73.462
flat angles P-C4'-P energy: -47.897
tors. eta vs tors. theta energy: -106.106
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -1225.832560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.832560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.187618 (E_RNA)
where:
Base-Base interactions energy: -885.490
where: short stacking energy: -366.322
Base-Backbone interact. energy: 3.095
local terms energy: -344.792459
where:
bonds (distance) C4'-P energy: -52.779
bonds (distance) P-C4' energy: -60.188
flat angles C4'-P-C4' energy: -78.300
flat angles P-C4'-P energy: -52.255
tors. eta vs tors. theta energy: -101.270
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -1143.731786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.731786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.467323 (E_RNA)
where:
Base-Base interactions energy: -823.055
where: short stacking energy: -346.476
Base-Backbone interact. energy: -1.072
local terms energy: -320.340462
where:
bonds (distance) C4'-P energy: -49.304
bonds (distance) P-C4' energy: -57.286
flat angles C4'-P-C4' energy: -68.927
flat angles P-C4'-P energy: -45.112
tors. eta vs tors. theta energy: -99.712
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: 6, replica: 6
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -1118.713833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.713833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.939129 (E_RNA)
where:
Base-Base interactions energy: -804.541
where: short stacking energy: -334.317
Base-Backbone interact. energy: 0.064
local terms energy: -315.462559
where:
bonds (distance) C4'-P energy: -53.098
bonds (distance) P-C4' energy: -56.166
flat angles C4'-P-C4' energy: -69.515
flat angles P-C4'-P energy: -42.087
tors. eta vs tors. theta energy: -94.596
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: 2
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -1031.629670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.629670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.357269 (E_RNA)
where:
Base-Base interactions energy: -721.096
where: short stacking energy: -293.936
Base-Backbone interact. energy: 0.057
local terms energy: -311.318703
where:
bonds (distance) C4'-P energy: -58.576
bonds (distance) P-C4' energy: -66.871
flat angles C4'-P-C4' energy: -66.530
flat angles P-C4'-P energy: -47.837
tors. eta vs tors. theta energy: -71.504
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: 8, replica: 10
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -1012.976595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.976595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.514632 (E_RNA)
where:
Base-Base interactions energy: -734.574
where: short stacking energy: -296.476
Base-Backbone interact. energy: -1.517
local terms energy: -278.423767
where:
bonds (distance) C4'-P energy: -49.740
bonds (distance) P-C4' energy: -51.798
flat angles C4'-P-C4' energy: -70.736
flat angles P-C4'-P energy: -35.245
tors. eta vs tors. theta energy: -70.905
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -963.084953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.084953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.866435 (E_RNA)
where:
Base-Base interactions energy: -673.365
where: short stacking energy: -265.001
Base-Backbone interact. energy: 1.982
local terms energy: -296.483286
where:
bonds (distance) C4'-P energy: -58.483
bonds (distance) P-C4' energy: -70.485
flat angles C4'-P-C4' energy: -60.921
flat angles P-C4'-P energy: -43.186
tors. eta vs tors. theta energy: -63.409
Dist. restrs. and SS energy: 4.781 (S_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: -948.385780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.385780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.832635 (E_RNA)
where:
Base-Base interactions energy: -670.540
where: short stacking energy: -268.164
Base-Backbone interact. energy: 1.526
local terms energy: -280.818294
where:
bonds (distance) C4'-P energy: -49.310
bonds (distance) P-C4' energy: -71.318
flat angles C4'-P-C4' energy: -58.059
flat angles P-C4'-P energy: -33.742
tors. eta vs tors. theta energy: -68.389
Dist. restrs. and SS energy: 1.447 (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: 9
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1328.710285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.710285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.487544 (E_RNA)
where:
Base-Base interactions energy: -937.912
where: short stacking energy: -400.825
Base-Backbone interact. energy: -0.700
local terms energy: -390.875067
where:
bonds (distance) C4'-P energy: -62.606
bonds (distance) P-C4' energy: -69.118
flat angles C4'-P-C4' energy: -83.840
flat angles P-C4'-P energy: -54.442
tors. eta vs tors. theta energy: -120.869
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: 2, replica: 7
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -1312.788855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.788855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.238608 (E_RNA)
where:
Base-Base interactions energy: -924.027
where: short stacking energy: -388.341
Base-Backbone interact. energy: -3.474
local terms energy: -385.737554
where:
bonds (distance) C4'-P energy: -63.132
bonds (distance) P-C4' energy: -72.793
flat angles C4'-P-C4' energy: -77.907
flat angles P-C4'-P energy: -57.676
tors. eta vs tors. theta energy: -114.229
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -1233.370935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.370935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.206421 (E_RNA)
where:
Base-Base interactions energy: -867.440
where: short stacking energy: -353.109
Base-Backbone interact. energy: -0.710
local terms energy: -366.056507
where:
bonds (distance) C4'-P energy: -70.532
bonds (distance) P-C4' energy: -66.321
flat angles C4'-P-C4' energy: -80.460
flat angles P-C4'-P energy: -51.099
tors. eta vs tors. theta energy: -97.645
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: 4, replica: 1
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -1227.900089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.900089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.289342 (E_RNA)
where:
Base-Base interactions energy: -874.814
where: short stacking energy: -358.304
Base-Backbone interact. energy: 0.199
local terms energy: -354.674188
where:
bonds (distance) C4'-P energy: -58.719
bonds (distance) P-C4' energy: -72.414
flat angles C4'-P-C4' energy: -67.193
flat angles P-C4'-P energy: -53.718
tors. eta vs tors. theta energy: -102.631
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: 5, replica: 6
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -1161.563626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.563626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.622364 (E_RNA)
where:
Base-Base interactions energy: -811.920
where: short stacking energy: -343.127
Base-Backbone interact. energy: -0.520
local terms energy: -350.181786
where:
bonds (distance) C4'-P energy: -57.614
bonds (distance) P-C4' energy: -67.706
flat angles C4'-P-C4' energy: -77.591
flat angles P-C4'-P energy: -50.931
tors. eta vs tors. theta energy: -96.340
Dist. restrs. and SS energy: 1.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -1119.051906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.051906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.402150 (E_RNA)
where:
Base-Base interactions energy: -791.955
where: short stacking energy: -339.986
Base-Backbone interact. energy: -2.627
local terms energy: -325.819834
where:
bonds (distance) C4'-P energy: -57.634
bonds (distance) P-C4' energy: -60.852
flat angles C4'-P-C4' energy: -67.261
flat angles P-C4'-P energy: -52.017
tors. eta vs tors. theta energy: -88.055
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: 7, replica: 2
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -997.131890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.131890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.533537 (E_RNA)
where:
Base-Base interactions energy: -698.689
where: short stacking energy: -273.841
Base-Backbone interact. energy: -1.004
local terms energy: -299.839659
where:
bonds (distance) C4'-P energy: -56.328
bonds (distance) P-C4' energy: -65.257
flat angles C4'-P-C4' energy: -67.965
flat angles P-C4'-P energy: -41.682
tors. eta vs tors. theta energy: -68.608
Dist. restrs. and SS energy: 2.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -1022.494413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.494413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.339320 (E_RNA)
where:
Base-Base interactions energy: -727.427
where: short stacking energy: -308.087
Base-Backbone interact. energy: -1.227
local terms energy: -295.685769
where:
bonds (distance) C4'-P energy: -52.863
bonds (distance) P-C4' energy: -52.368
flat angles C4'-P-C4' energy: -73.379
flat angles P-C4'-P energy: -40.099
tors. eta vs tors. theta energy: -76.977
Dist. restrs. and SS energy: 1.845 (S_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: 174
Temperature: 1.300000
Total energy: -951.704388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.704388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.104490 (E_RNA)
where:
Base-Base interactions energy: -669.784
where: short stacking energy: -260.472
Base-Backbone interact. energy: 1.048
local terms energy: -287.369148
where:
bonds (distance) C4'-P energy: -55.838
bonds (distance) P-C4' energy: -67.836
flat angles C4'-P-C4' energy: -61.300
flat angles P-C4'-P energy: -36.460
tors. eta vs tors. theta energy: -65.935
Dist. restrs. and SS energy: 4.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -935.447010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.447010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.157108 (E_RNA)
where:
Base-Base interactions energy: -686.664
where: short stacking energy: -291.000
Base-Backbone interact. energy: 3.354
local terms energy: -259.847079
where:
bonds (distance) C4'-P energy: -35.539
bonds (distance) P-C4' energy: -42.785
flat angles C4'-P-C4' energy: -67.377
flat angles P-C4'-P energy: -37.384
tors. eta vs tors. theta energy: -76.761
Dist. restrs. and SS energy: 7.710 (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: 9
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1312.681904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.681904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.175390 (E_RNA)
where:
Base-Base interactions energy: -922.764
where: short stacking energy: -382.257
Base-Backbone interact. energy: -0.701
local terms energy: -389.710304
where:
bonds (distance) C4'-P energy: -72.226
bonds (distance) P-C4' energy: -66.752
flat angles C4'-P-C4' energy: -83.032
flat angles P-C4'-P energy: -55.271
tors. eta vs tors. theta energy: -112.429
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: 2, replica: 7
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -1303.101911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.101911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.298527 (E_RNA)
where:
Base-Base interactions energy: -930.561
where: short stacking energy: -399.747
Base-Backbone interact. energy: 0.810
local terms energy: -373.547275
where:
bonds (distance) C4'-P energy: -61.339
bonds (distance) P-C4' energy: -61.058
flat angles C4'-P-C4' energy: -75.242
flat angles P-C4'-P energy: -55.894
tors. eta vs tors. theta energy: -120.014
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -1206.668761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.668761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.643135 (E_RNA)
where:
Base-Base interactions energy: -859.106
where: short stacking energy: -348.194
Base-Backbone interact. energy: -0.611
local terms energy: -347.926227
where:
bonds (distance) C4'-P energy: -60.673
bonds (distance) P-C4' energy: -72.940
flat angles C4'-P-C4' energy: -66.449
flat angles P-C4'-P energy: -52.854
tors. eta vs tors. theta energy: -95.011
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -1195.496998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.496998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.994068 (E_RNA)
where:
Base-Base interactions energy: -856.142
where: short stacking energy: -358.359
Base-Backbone interact. energy: -0.139
local terms energy: -339.712509
where:
bonds (distance) C4'-P energy: -70.376
bonds (distance) P-C4' energy: -54.999
flat angles C4'-P-C4' energy: -71.013
flat angles P-C4'-P energy: -43.933
tors. eta vs tors. theta energy: -99.391
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: 5, replica: 1
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -1156.937870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.937870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.998014 (E_RNA)
where:
Base-Base interactions energy: -811.795
where: short stacking energy: -339.616
Base-Backbone interact. energy: 2.410
local terms energy: -348.613786
where:
bonds (distance) C4'-P energy: -66.852
bonds (distance) P-C4' energy: -64.666
flat angles C4'-P-C4' energy: -75.554
flat angles P-C4'-P energy: -48.618
tors. eta vs tors. theta energy: -92.924
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: 6, replica: 8
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -1079.707803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.707803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.284433 (E_RNA)
where:
Base-Base interactions energy: -743.108
where: short stacking energy: -309.157
Base-Backbone interact. energy: 0.500
local terms energy: -338.675657
where:
bonds (distance) C4'-P energy: -59.473
bonds (distance) P-C4' energy: -64.726
flat angles C4'-P-C4' energy: -71.139
flat angles P-C4'-P energy: -43.594
tors. eta vs tors. theta energy: -99.743
Dist. restrs. and SS energy: 1.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -1025.494625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.494625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.903257 (E_RNA)
where:
Base-Base interactions energy: -728.507
where: short stacking energy: -303.701
Base-Backbone interact. energy: -0.355
local terms energy: -298.041494
where:
bonds (distance) C4'-P energy: -56.188
bonds (distance) P-C4' energy: -58.204
flat angles C4'-P-C4' energy: -73.435
flat angles P-C4'-P energy: -37.538
tors. eta vs tors. theta energy: -72.676
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -1032.738936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.738936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.971245 (E_RNA)
where:
Base-Base interactions energy: -738.086
where: short stacking energy: -308.178
Base-Backbone interact. energy: 0.054
local terms energy: -295.939287
where:
bonds (distance) C4'-P energy: -54.879
bonds (distance) P-C4' energy: -59.918
flat angles C4'-P-C4' energy: -60.917
flat angles P-C4'-P energy: -43.733
tors. eta vs tors. theta energy: -76.493
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: 9, replica: 3
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -983.616272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.616272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.335653 (E_RNA)
where:
Base-Base interactions energy: -694.579
where: short stacking energy: -279.063
Base-Backbone interact. energy: -1.663
local terms energy: -293.093961
where:
bonds (distance) C4'-P energy: -61.042
bonds (distance) P-C4' energy: -61.383
flat angles C4'-P-C4' energy: -61.659
flat angles P-C4'-P energy: -38.154
tors. eta vs tors. theta energy: -70.856
Dist. restrs. and SS energy: 5.719 (S_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: 175
Temperature: 1.350000
Total energy: -913.097416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.097416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.703826 (E_RNA)
where:
Base-Base interactions energy: -652.269
where: short stacking energy: -256.462
Base-Backbone interact. energy: 1.321
local terms energy: -264.755702
where:
bonds (distance) C4'-P energy: -53.505
bonds (distance) P-C4' energy: -45.886
flat angles C4'-P-C4' energy: -61.292
flat angles P-C4'-P energy: -42.463
tors. eta vs tors. theta energy: -61.609
Dist. restrs. and SS energy: 2.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1337.510466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.510466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.531542 (E_RNA)
where:
Base-Base interactions energy: -940.713
where: short stacking energy: -397.509
Base-Backbone interact. energy: 1.497
local terms energy: -399.315638
where:
bonds (distance) C4'-P energy: -76.303
bonds (distance) P-C4' energy: -67.177
flat angles C4'-P-C4' energy: -83.280
flat angles P-C4'-P energy: -55.674
tors. eta vs tors. theta energy: -116.881
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: 9
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -1297.042514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.042514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.128841 (E_RNA)
where:
Base-Base interactions energy: -927.630
where: short stacking energy: -379.466
Base-Backbone interact. energy: -0.026
local terms energy: -370.473139
where:
bonds (distance) C4'-P energy: -54.755
bonds (distance) P-C4' energy: -72.569
flat angles C4'-P-C4' energy: -83.353
flat angles P-C4'-P energy: -49.003
tors. eta vs tors. theta energy: -110.793
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: 3, replica: 5
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -1208.788737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.788737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.536898 (E_RNA)
where:
Base-Base interactions energy: -861.252
where: short stacking energy: -357.767
Base-Backbone interact. energy: -0.676
local terms energy: -347.609236
where:
bonds (distance) C4'-P energy: -60.733
bonds (distance) P-C4' energy: -66.205
flat angles C4'-P-C4' energy: -74.509
flat angles P-C4'-P energy: -49.756
tors. eta vs tors. theta energy: -96.406
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: 4, replica: 6
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -1162.992118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.992118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.073645 (E_RNA)
where:
Base-Base interactions energy: -832.631
where: short stacking energy: -344.181
Base-Backbone interact. energy: 0.536
local terms energy: -331.978748
where:
bonds (distance) C4'-P energy: -53.361
bonds (distance) P-C4' energy: -64.256
flat angles C4'-P-C4' energy: -62.643
flat angles P-C4'-P energy: -49.160
tors. eta vs tors. theta energy: -102.559
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -1172.463232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.463232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.566022 (E_RNA)
where:
Base-Base interactions energy: -818.887
where: short stacking energy: -344.171
Base-Backbone interact. energy: -0.282
local terms energy: -354.397550
where:
bonds (distance) C4'-P energy: -66.147
bonds (distance) P-C4' energy: -64.604
flat angles C4'-P-C4' energy: -73.044
flat angles P-C4'-P energy: -43.731
tors. eta vs tors. theta energy: -106.872
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: 6, replica: 8
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -1088.999639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.999639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.562427 (E_RNA)
where:
Base-Base interactions energy: -750.182
where: short stacking energy: -307.446
Base-Backbone interact. energy: -0.841
local terms energy: -339.539973
where:
bonds (distance) C4'-P energy: -60.956
bonds (distance) P-C4' energy: -67.363
flat angles C4'-P-C4' energy: -77.012
flat angles P-C4'-P energy: -46.600
tors. eta vs tors. theta energy: -87.609
Dist. restrs. and SS energy: 1.563 (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: 10
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -1076.320792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.320792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.008858 (E_RNA)
where:
Base-Base interactions energy: -759.272
where: short stacking energy: -302.131
Base-Backbone interact. energy: -1.419
local terms energy: -316.317849
where:
bonds (distance) C4'-P energy: -66.161
bonds (distance) P-C4' energy: -58.964
flat angles C4'-P-C4' energy: -67.595
flat angles P-C4'-P energy: -43.634
tors. eta vs tors. theta energy: -79.964
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: 8, replica: 2
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -1003.298783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.298783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.476443 (E_RNA)
where:
Base-Base interactions energy: -711.981
where: short stacking energy: -288.611
Base-Backbone interact. energy: 1.298
local terms energy: -294.793607
where:
bonds (distance) C4'-P energy: -55.801
bonds (distance) P-C4' energy: -60.514
flat angles C4'-P-C4' energy: -57.061
flat angles P-C4'-P energy: -47.483
tors. eta vs tors. theta energy: -73.934
Dist. restrs. and SS energy: 2.178 (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: 3
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -956.363792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.363792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.375966 (E_RNA)
where:
Base-Base interactions energy: -691.058
where: short stacking energy: -278.846
Base-Backbone interact. energy: 0.862
local terms energy: -268.180138
where:
bonds (distance) C4'-P energy: -44.878
bonds (distance) P-C4' energy: -49.222
flat angles C4'-P-C4' energy: -63.767
flat angles P-C4'-P energy: -47.946
tors. eta vs tors. theta energy: -62.367
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -914.661820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.661820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.622942 (E_RNA)
where:
Base-Base interactions energy: -628.254
where: short stacking energy: -251.524
Base-Backbone interact. energy: 1.678
local terms energy: -294.046693
where:
bonds (distance) C4'-P energy: -69.371
bonds (distance) P-C4' energy: -53.286
flat angles C4'-P-C4' energy: -65.921
flat angles P-C4'-P energy: -45.324
tors. eta vs tors. theta energy: -60.144
Dist. restrs. and SS energy: 5.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1345.555083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.555083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.005545 (E_RNA)
where:
Base-Base interactions energy: -961.249
where: short stacking energy: -397.573
Base-Backbone interact. energy: -0.455
local terms energy: -384.302112
where:
bonds (distance) C4'-P energy: -66.128
bonds (distance) P-C4' energy: -63.394
flat angles C4'-P-C4' energy: -82.905
flat angles P-C4'-P energy: -52.407
tors. eta vs tors. theta energy: -119.469
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: 2, replica: 9
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -1288.831042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.831042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.574742 (E_RNA)
where:
Base-Base interactions energy: -912.402
where: short stacking energy: -357.643
Base-Backbone interact. energy: -1.635
local terms energy: -375.537556
where:
bonds (distance) C4'-P energy: -70.072
bonds (distance) P-C4' energy: -67.523
flat angles C4'-P-C4' energy: -76.062
flat angles P-C4'-P energy: -52.246
tors. eta vs tors. theta energy: -109.634
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -1225.865994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.865994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.361026 (E_RNA)
where:
Base-Base interactions energy: -874.033
where: short stacking energy: -357.976
Base-Backbone interact. energy: -0.971
local terms energy: -351.357524
where:
bonds (distance) C4'-P energy: -59.178
bonds (distance) P-C4' energy: -65.350
flat angles C4'-P-C4' energy: -73.188
flat angles P-C4'-P energy: -52.144
tors. eta vs tors. theta energy: -101.497
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -1179.488471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.488471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.567110 (E_RNA)
where:
Base-Base interactions energy: -838.346
where: short stacking energy: -341.715
Base-Backbone interact. energy: -0.731
local terms energy: -340.490502
where:
bonds (distance) C4'-P energy: -61.501
bonds (distance) P-C4' energy: -62.194
flat angles C4'-P-C4' energy: -67.392
flat angles P-C4'-P energy: -52.082
tors. eta vs tors. theta energy: -97.322
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -1162.746777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.746777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.428415 (E_RNA)
where:
Base-Base interactions energy: -842.829
where: short stacking energy: -334.058
Base-Backbone interact. energy: -0.720
local terms energy: -320.878747
where:
bonds (distance) C4'-P energy: -47.360
bonds (distance) P-C4' energy: -52.096
flat angles C4'-P-C4' energy: -81.690
flat angles P-C4'-P energy: -55.803
tors. eta vs tors. theta energy: -83.929
Dist. restrs. and SS energy: 1.682 (S_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: 177
Temperature: 1.150000
Total energy: -1072.865625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.865625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.577828 (E_RNA)
where:
Base-Base interactions energy: -756.664
where: short stacking energy: -313.907
Base-Backbone interact. energy: -0.505
local terms energy: -317.408582
where:
bonds (distance) C4'-P energy: -57.073
bonds (distance) P-C4' energy: -49.795
flat angles C4'-P-C4' energy: -68.180
flat angles P-C4'-P energy: -50.066
tors. eta vs tors. theta energy: -92.294
Dist. restrs. and SS energy: 1.712 (S_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: 177
Temperature: 1.200000
Total energy: -1063.396725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.396725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.674432 (E_RNA)
where:
Base-Base interactions energy: -753.472
where: short stacking energy: -307.130
Base-Backbone interact. energy: 0.879
local terms energy: -313.081370
where:
bonds (distance) C4'-P energy: -58.920
bonds (distance) P-C4' energy: -57.854
flat angles C4'-P-C4' energy: -69.907
flat angles P-C4'-P energy: -46.323
tors. eta vs tors. theta energy: -80.077
Dist. restrs. and SS energy: 2.278 (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: 2
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -987.819447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.819447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.578433 (E_RNA)
where:
Base-Base interactions energy: -695.776
where: short stacking energy: -291.057
Base-Backbone interact. energy: 1.807
local terms energy: -295.609927
where:
bonds (distance) C4'-P energy: -49.918
bonds (distance) P-C4' energy: -53.737
flat angles C4'-P-C4' energy: -64.168
flat angles P-C4'-P energy: -51.309
tors. eta vs tors. theta energy: -76.478
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -964.273332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.273332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.930610 (E_RNA)
where:
Base-Base interactions energy: -690.411
where: short stacking energy: -269.850
Base-Backbone interact. energy: 0.101
local terms energy: -278.620808
where:
bonds (distance) C4'-P energy: -52.538
bonds (distance) P-C4' energy: -42.739
flat angles C4'-P-C4' energy: -69.181
flat angles P-C4'-P energy: -49.009
tors. eta vs tors. theta energy: -65.154
Dist. restrs. and SS energy: 4.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -915.384086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.384086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.898970 (E_RNA)
where:
Base-Base interactions energy: -674.944
where: short stacking energy: -262.657
Base-Backbone interact. energy: -2.345
local terms energy: -240.610667
where:
bonds (distance) C4'-P energy: -55.956
bonds (distance) P-C4' energy: -40.929
flat angles C4'-P-C4' energy: -42.318
flat angles P-C4'-P energy: -43.368
tors. eta vs tors. theta energy: -58.041
Dist. restrs. and SS energy: 2.515 (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: 7
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1357.759110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.759110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.385754 (E_RNA)
where:
Base-Base interactions energy: -957.830
where: short stacking energy: -390.989
Base-Backbone interact. energy: -1.122
local terms energy: -399.433958
where:
bonds (distance) C4'-P energy: -69.621
bonds (distance) P-C4' energy: -73.171
flat angles C4'-P-C4' energy: -74.986
flat angles P-C4'-P energy: -64.436
tors. eta vs tors. theta energy: -117.219
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: 2, replica: 9
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -1302.597273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.597273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.416052 (E_RNA)
where:
Base-Base interactions energy: -934.346
where: short stacking energy: -378.641
Base-Backbone interact. energy: -0.108
local terms energy: -370.732899
where:
bonds (distance) C4'-P energy: -62.299
bonds (distance) P-C4' energy: -72.033
flat angles C4'-P-C4' energy: -75.019
flat angles P-C4'-P energy: -48.300
tors. eta vs tors. theta energy: -113.082
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -1221.782943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.782943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.917787 (E_RNA)
where:
Base-Base interactions energy: -869.687
where: short stacking energy: -367.431
Base-Backbone interact. energy: -0.442
local terms energy: -352.789163
where:
bonds (distance) C4'-P energy: -63.773
bonds (distance) P-C4' energy: -54.683
flat angles C4'-P-C4' energy: -78.160
flat angles P-C4'-P energy: -52.628
tors. eta vs tors. theta energy: -103.545
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -1174.703477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.703477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.598002 (E_RNA)
where:
Base-Base interactions energy: -817.555
where: short stacking energy: -339.460
Base-Backbone interact. energy: -0.131
local terms energy: -357.912336
where:
bonds (distance) C4'-P energy: -57.782
bonds (distance) P-C4' energy: -70.398
flat angles C4'-P-C4' energy: -76.039
flat angles P-C4'-P energy: -55.553
tors. eta vs tors. theta energy: -98.140
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: 5, replica: 1
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -1178.670366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.670366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.771557 (E_RNA)
where:
Base-Base interactions energy: -841.785
where: short stacking energy: -339.146
Base-Backbone interact. energy: -0.199
local terms energy: -337.787545
where:
bonds (distance) C4'-P energy: -50.909
bonds (distance) P-C4' energy: -61.510
flat angles C4'-P-C4' energy: -76.709
flat angles P-C4'-P energy: -59.222
tors. eta vs tors. theta energy: -89.437
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: 6, replica: 10
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -1073.212082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.212082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.436615 (E_RNA)
where:
Base-Base interactions energy: -759.818
where: short stacking energy: -313.323
Base-Backbone interact. energy: -0.339
local terms energy: -313.280203
where:
bonds (distance) C4'-P energy: -54.960
bonds (distance) P-C4' energy: -50.273
flat angles C4'-P-C4' energy: -77.901
flat angles P-C4'-P energy: -45.967
tors. eta vs tors. theta energy: -84.180
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -1058.682345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.682345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.695716 (E_RNA)
where:
Base-Base interactions energy: -756.674
where: short stacking energy: -314.779
Base-Backbone interact. energy: -0.490
local terms energy: -303.531908
where:
bonds (distance) C4'-P energy: -45.210
bonds (distance) P-C4' energy: -54.384
flat angles C4'-P-C4' energy: -71.047
flat angles P-C4'-P energy: -45.216
tors. eta vs tors. theta energy: -87.676
Dist. restrs. and SS energy: 2.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -970.900866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.900866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.730932 (E_RNA)
where:
Base-Base interactions energy: -695.084
where: short stacking energy: -296.692
Base-Backbone interact. energy: 1.857
local terms energy: -279.504372
where:
bonds (distance) C4'-P energy: -58.887
bonds (distance) P-C4' energy: -44.972
flat angles C4'-P-C4' energy: -55.023
flat angles P-C4'-P energy: -47.864
tors. eta vs tors. theta energy: -72.759
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -950.213513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.213513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.491993 (E_RNA)
where:
Base-Base interactions energy: -684.468
where: short stacking energy: -280.055
Base-Backbone interact. energy: -0.405
local terms energy: -266.905885
where:
bonds (distance) C4'-P energy: -54.717
bonds (distance) P-C4' energy: -51.611
flat angles C4'-P-C4' energy: -61.696
flat angles P-C4'-P energy: -37.010
tors. eta vs tors. theta energy: -61.871
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -919.769261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.769261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.769565 (E_RNA)
where:
Base-Base interactions energy: -669.690
where: short stacking energy: -259.471
Base-Backbone interact. energy: 6.636
local terms energy: -262.715780
where:
bonds (distance) C4'-P energy: -48.733
bonds (distance) P-C4' energy: -45.658
flat angles C4'-P-C4' energy: -70.881
flat angles P-C4'-P energy: -42.151
tors. eta vs tors. theta energy: -55.293
Dist. restrs. and SS energy: 6.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -1353.564554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.564554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.742870 (E_RNA)
where:
Base-Base interactions energy: -955.233
where: short stacking energy: -396.063
Base-Backbone interact. energy: -1.348
local terms energy: -399.161170
where:
bonds (distance) C4'-P energy: -72.184
bonds (distance) P-C4' energy: -63.970
flat angles C4'-P-C4' energy: -82.891
flat angles P-C4'-P energy: -62.505
tors. eta vs tors. theta energy: -117.611
Dist. restrs. and SS energy: 2.178 (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: 9
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -1288.498473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.498473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.651986 (E_RNA)
where:
Base-Base interactions energy: -916.078
where: short stacking energy: -367.091
Base-Backbone interact. energy: -2.677
local terms energy: -370.897651
where:
bonds (distance) C4'-P energy: -64.270
bonds (distance) P-C4' energy: -68.208
flat angles C4'-P-C4' energy: -85.119
flat angles P-C4'-P energy: -44.786
tors. eta vs tors. theta energy: -108.516
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -1237.499534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.499534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.273148 (E_RNA)
where:
Base-Base interactions energy: -874.584
where: short stacking energy: -375.142
Base-Backbone interact. energy: -0.388
local terms energy: -363.300766
where:
bonds (distance) C4'-P energy: -57.637
bonds (distance) P-C4' energy: -63.736
flat angles C4'-P-C4' energy: -78.902
flat angles P-C4'-P energy: -48.810
tors. eta vs tors. theta energy: -114.216
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: 4, replica: 6
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -1197.038010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.038010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.251646 (E_RNA)
where:
Base-Base interactions energy: -838.695
where: short stacking energy: -363.473
Base-Backbone interact. energy: -0.058
local terms energy: -359.498861
where:
bonds (distance) C4'-P energy: -50.339
bonds (distance) P-C4' energy: -69.924
flat angles C4'-P-C4' energy: -73.138
flat angles P-C4'-P energy: -59.555
tors. eta vs tors. theta energy: -106.543
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -1204.594721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.594721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.456043 (E_RNA)
where:
Base-Base interactions energy: -841.601
where: short stacking energy: -359.180
Base-Backbone interact. energy: -0.697
local terms energy: -363.157932
where:
bonds (distance) C4'-P energy: -59.852
bonds (distance) P-C4' energy: -71.591
flat angles C4'-P-C4' energy: -74.474
flat angles P-C4'-P energy: -52.254
tors. eta vs tors. theta energy: -104.987
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: 6, replica: 10
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -1093.317223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.317223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.583908 (E_RNA)
where:
Base-Base interactions energy: -763.823
where: short stacking energy: -320.803
Base-Backbone interact. energy: -0.577
local terms energy: -330.183589
where:
bonds (distance) C4'-P energy: -54.762
bonds (distance) P-C4' energy: -61.077
flat angles C4'-P-C4' energy: -74.629
flat angles P-C4'-P energy: -47.534
tors. eta vs tors. theta energy: -92.181
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: 7, replica: 8
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -1038.545464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.545464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.106486 (E_RNA)
where:
Base-Base interactions energy: -730.807
where: short stacking energy: -292.917
Base-Backbone interact. energy: 0.228
local terms energy: -308.527416
where:
bonds (distance) C4'-P energy: -55.681
bonds (distance) P-C4' energy: -65.608
flat angles C4'-P-C4' energy: -65.916
flat angles P-C4'-P energy: -46.904
tors. eta vs tors. theta energy: -74.417
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: 8, replica: 4
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -996.787233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.787233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.305647 (E_RNA)
where:
Base-Base interactions energy: -726.550
where: short stacking energy: -289.222
Base-Backbone interact. energy: 2.061
local terms energy: -275.816320
where:
bonds (distance) C4'-P energy: -47.861
bonds (distance) P-C4' energy: -62.891
flat angles C4'-P-C4' energy: -63.307
flat angles P-C4'-P energy: -32.855
tors. eta vs tors. theta energy: -68.902
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: 9, replica: 2
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -972.080377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.080377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.513308 (E_RNA)
where:
Base-Base interactions energy: -714.513
where: short stacking energy: -296.134
Base-Backbone interact. energy: -0.463
local terms energy: -258.537336
where:
bonds (distance) C4'-P energy: -44.145
bonds (distance) P-C4' energy: -31.837
flat angles C4'-P-C4' energy: -64.352
flat angles P-C4'-P energy: -43.498
tors. eta vs tors. theta energy: -74.704
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: 3
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -909.541819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.541819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.180017 (E_RNA)
where:
Base-Base interactions energy: -675.565
where: short stacking energy: -252.564
Base-Backbone interact. energy: -0.125
local terms energy: -236.489324
where:
bonds (distance) C4'-P energy: -47.044
bonds (distance) P-C4' energy: -42.423
flat angles C4'-P-C4' energy: -47.680
flat angles P-C4'-P energy: -37.899
tors. eta vs tors. theta energy: -61.444
Dist. restrs. and SS energy: 2.638 (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: 9
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1327.148953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.148953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.764305 (E_RNA)
where:
Base-Base interactions energy: -936.807
where: short stacking energy: -396.349
Base-Backbone interact. energy: -1.723
local terms energy: -389.234326
where:
bonds (distance) C4'-P energy: -70.340
bonds (distance) P-C4' energy: -66.786
flat angles C4'-P-C4' energy: -78.380
flat angles P-C4'-P energy: -59.127
tors. eta vs tors. theta energy: -114.600
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: 2, replica: 7
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -1328.199915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.199915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.667244 (E_RNA)
where:
Base-Base interactions energy: -931.715
where: short stacking energy: -396.491
Base-Backbone interact. energy: -2.958
local terms energy: -394.994985
where:
bonds (distance) C4'-P energy: -71.455
bonds (distance) P-C4' energy: -61.890
flat angles C4'-P-C4' energy: -81.557
flat angles P-C4'-P energy: -57.652
tors. eta vs tors. theta energy: -122.441
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: 3, replica: 5
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -1220.481261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.481261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.284814 (E_RNA)
where:
Base-Base interactions energy: -860.365
where: short stacking energy: -364.204
Base-Backbone interact. energy: -0.395
local terms energy: -360.525064
where:
bonds (distance) C4'-P energy: -59.645
bonds (distance) P-C4' energy: -68.680
flat angles C4'-P-C4' energy: -75.859
flat angles P-C4'-P energy: -54.661
tors. eta vs tors. theta energy: -101.680
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: 6
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -1208.557597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.557597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.310441 (E_RNA)
where:
Base-Base interactions energy: -850.591
where: short stacking energy: -359.310
Base-Backbone interact. energy: 0.249
local terms energy: -358.968482
where:
bonds (distance) C4'-P energy: -56.830
bonds (distance) P-C4' energy: -62.256
flat angles C4'-P-C4' energy: -80.397
flat angles P-C4'-P energy: -57.024
tors. eta vs tors. theta energy: -102.462
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: 1
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -1165.482209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.482209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.132694 (E_RNA)
where:
Base-Base interactions energy: -837.590
where: short stacking energy: -334.593
Base-Backbone interact. energy: -2.216
local terms energy: -326.327167
where:
bonds (distance) C4'-P energy: -58.458
bonds (distance) P-C4' energy: -59.820
flat angles C4'-P-C4' energy: -72.883
flat angles P-C4'-P energy: -45.178
tors. eta vs tors. theta energy: -89.988
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: 10
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -1091.809634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.809634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.275260 (E_RNA)
where:
Base-Base interactions energy: -775.010
where: short stacking energy: -315.051
Base-Backbone interact. energy: -1.195
local terms energy: -317.070663
where:
bonds (distance) C4'-P energy: -56.966
bonds (distance) P-C4' energy: -70.995
flat angles C4'-P-C4' energy: -64.497
flat angles P-C4'-P energy: -38.254
tors. eta vs tors. theta energy: -86.358
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -1044.149468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.149468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.140350 (E_RNA)
where:
Base-Base interactions energy: -724.798
where: short stacking energy: -309.039
Base-Backbone interact. energy: -1.429
local terms energy: -319.913532
where:
bonds (distance) C4'-P energy: -60.462
bonds (distance) P-C4' energy: -68.120
flat angles C4'-P-C4' energy: -69.346
flat angles P-C4'-P energy: -40.994
tors. eta vs tors. theta energy: -80.992
Dist. restrs. and SS energy: 1.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -997.141464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.141464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.895952 (E_RNA)
where:
Base-Base interactions energy: -702.442
where: short stacking energy: -293.765
Base-Backbone interact. energy: 2.722
local terms energy: -299.175326
where:
bonds (distance) C4'-P energy: -48.923
bonds (distance) P-C4' energy: -54.253
flat angles C4'-P-C4' energy: -64.452
flat angles P-C4'-P energy: -49.896
tors. eta vs tors. theta energy: -81.650
Dist. restrs. and SS energy: 1.754 (S_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: 180
Temperature: 1.300000
Total energy: -969.724922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.724922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.143843 (E_RNA)
where:
Base-Base interactions energy: -704.842
where: short stacking energy: -269.388
Base-Backbone interact. energy: -1.964
local terms energy: -264.757511
where:
bonds (distance) C4'-P energy: -55.107
bonds (distance) P-C4' energy: -48.390
flat angles C4'-P-C4' energy: -56.067
flat angles P-C4'-P energy: -46.373
tors. eta vs tors. theta energy: -58.821
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -928.219203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.219203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.826150 (E_RNA)
where:
Base-Base interactions energy: -647.615
where: short stacking energy: -258.571
Base-Backbone interact. energy: 2.152
local terms energy: -284.363986
where:
bonds (distance) C4'-P energy: -50.074
bonds (distance) P-C4' energy: -63.052
flat angles C4'-P-C4' energy: -59.109
flat angles P-C4'-P energy: -42.437
tors. eta vs tors. theta energy: -69.692
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: 1, replica: 9
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -1311.133604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.133604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.687412 (E_RNA)
where:
Base-Base interactions energy: -918.792
where: short stacking energy: -377.406
Base-Backbone interact. energy: -1.138
local terms energy: -391.757703
where:
bonds (distance) C4'-P energy: -70.241
bonds (distance) P-C4' energy: -73.317
flat angles C4'-P-C4' energy: -81.383
flat angles P-C4'-P energy: -53.770
tors. eta vs tors. theta energy: -113.047
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: 7
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -1311.912870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.912870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.030246 (E_RNA)
where:
Base-Base interactions energy: -930.248
where: short stacking energy: -389.333
Base-Backbone interact. energy: -1.509
local terms energy: -381.273402
where:
bonds (distance) C4'-P energy: -66.003
bonds (distance) P-C4' energy: -63.496
flat angles C4'-P-C4' energy: -78.670
flat angles P-C4'-P energy: -56.409
tors. eta vs tors. theta energy: -116.697
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: 3, replica: 5
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -1258.819750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.819750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.334881 (E_RNA)
where:
Base-Base interactions energy: -874.040
where: short stacking energy: -378.727
Base-Backbone interact. energy: -0.708
local terms energy: -384.587022
where:
bonds (distance) C4'-P energy: -66.835
bonds (distance) P-C4' energy: -67.634
flat angles C4'-P-C4' energy: -81.933
flat angles P-C4'-P energy: -55.694
tors. eta vs tors. theta energy: -112.491
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -1190.433266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.433266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.533680 (E_RNA)
where:
Base-Base interactions energy: -844.069
where: short stacking energy: -338.541
Base-Backbone interact. energy: -0.593
local terms energy: -346.872349
where:
bonds (distance) C4'-P energy: -71.193
bonds (distance) P-C4' energy: -65.595
flat angles C4'-P-C4' energy: -69.012
flat angles P-C4'-P energy: -47.064
tors. eta vs tors. theta energy: -94.009
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: 5, replica: 1
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -1162.305660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.305660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.134460 (E_RNA)
where:
Base-Base interactions energy: -811.064
where: short stacking energy: -334.145
Base-Backbone interact. energy: -0.952
local terms energy: -351.117805
where:
bonds (distance) C4'-P energy: -65.468
bonds (distance) P-C4' energy: -71.431
flat angles C4'-P-C4' energy: -72.855
flat angles P-C4'-P energy: -53.622
tors. eta vs tors. theta energy: -87.741
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: 6, replica: 10
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -1099.137120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.137120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.217031 (E_RNA)
where:
Base-Base interactions energy: -753.780
where: short stacking energy: -316.030
Base-Backbone interact. energy: -1.645
local terms energy: -345.792467
where:
bonds (distance) C4'-P energy: -63.914
bonds (distance) P-C4' energy: -68.898
flat angles C4'-P-C4' energy: -77.548
flat angles P-C4'-P energy: -46.783
tors. eta vs tors. theta energy: -88.649
Dist. restrs. and SS energy: 2.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -1035.017769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.017769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.038410 (E_RNA)
where:
Base-Base interactions energy: -740.462
where: short stacking energy: -300.145
Base-Backbone interact. energy: -0.818
local terms energy: -294.758418
where:
bonds (distance) C4'-P energy: -53.846
bonds (distance) P-C4' energy: -48.776
flat angles C4'-P-C4' energy: -71.213
flat angles P-C4'-P energy: -42.496
tors. eta vs tors. theta energy: -78.427
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: 4
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -1022.512662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.512662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.883121 (E_RNA)
where:
Base-Base interactions energy: -756.456
where: short stacking energy: -306.248
Base-Backbone interact. energy: 0.329
local terms energy: -271.755859
where:
bonds (distance) C4'-P energy: -33.097
bonds (distance) P-C4' energy: -50.507
flat angles C4'-P-C4' energy: -68.047
flat angles P-C4'-P energy: -40.266
tors. eta vs tors. theta energy: -79.839
Dist. restrs. and SS energy: 5.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -960.862891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.862891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.560956 (E_RNA)
where:
Base-Base interactions energy: -674.810
where: short stacking energy: -272.174
Base-Backbone interact. energy: 2.779
local terms energy: -291.529824
where:
bonds (distance) C4'-P energy: -52.336
bonds (distance) P-C4' energy: -60.360
flat angles C4'-P-C4' energy: -62.421
flat angles P-C4'-P energy: -41.706
tors. eta vs tors. theta energy: -74.707
Dist. restrs. and SS energy: 2.698 (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: 3
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -936.907385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.907385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.240266 (E_RNA)
where:
Base-Base interactions energy: -682.254
where: short stacking energy: -281.635
Base-Backbone interact. energy: -0.840
local terms energy: -256.145770
where:
bonds (distance) C4'-P energy: -43.639
bonds (distance) P-C4' energy: -47.692
flat angles C4'-P-C4' energy: -58.058
flat angles P-C4'-P energy: -36.030
tors. eta vs tors. theta energy: -70.726
Dist. restrs. and SS energy: 2.333 (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: 9
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1307.674050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.674050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.539373 (E_RNA)
where:
Base-Base interactions energy: -922.690
where: short stacking energy: -386.942
Base-Backbone interact. energy: -1.044
local terms energy: -384.805584
where:
bonds (distance) C4'-P energy: -73.613
bonds (distance) P-C4' energy: -70.108
flat angles C4'-P-C4' energy: -73.077
flat angles P-C4'-P energy: -54.207
tors. eta vs tors. theta energy: -113.800
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: 2, replica: 7
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -1310.614015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.614015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.243444 (E_RNA)
where:
Base-Base interactions energy: -954.477
where: short stacking energy: -383.759
Base-Backbone interact. energy: -1.505
local terms energy: -355.261537
where:
bonds (distance) C4'-P energy: -57.516
bonds (distance) P-C4' energy: -58.094
flat angles C4'-P-C4' energy: -78.318
flat angles P-C4'-P energy: -46.677
tors. eta vs tors. theta energy: -114.656
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: 5
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -1263.683923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.683923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.085960 (E_RNA)
where:
Base-Base interactions energy: -900.154
where: short stacking energy: -386.695
Base-Backbone interact. energy: -0.471
local terms energy: -363.460984
where:
bonds (distance) C4'-P energy: -62.394
bonds (distance) P-C4' energy: -70.455
flat angles C4'-P-C4' energy: -74.102
flat angles P-C4'-P energy: -45.530
tors. eta vs tors. theta energy: -110.979
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: 182
Temperature: 1.050000
Total energy: -1196.637526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.637526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.855468 (E_RNA)
where:
Base-Base interactions energy: -832.785
where: short stacking energy: -353.426
Base-Backbone interact. energy: -1.971
local terms energy: -363.099173
where:
bonds (distance) C4'-P energy: -60.319
bonds (distance) P-C4' energy: -70.805
flat angles C4'-P-C4' energy: -73.680
flat angles P-C4'-P energy: -56.812
tors. eta vs tors. theta energy: -101.483
Dist. restrs. and SS energy: 1.218 (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: 10
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -1113.622179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.622179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.330205 (E_RNA)
where:
Base-Base interactions energy: -775.691
where: short stacking energy: -320.237
Base-Backbone interact. energy: -0.847
local terms energy: -337.792410
where:
bonds (distance) C4'-P energy: -64.882
bonds (distance) P-C4' energy: -67.661
flat angles C4'-P-C4' energy: -66.521
flat angles P-C4'-P energy: -45.198
tors. eta vs tors. theta energy: -93.530
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: 6, replica: 1
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -1152.724434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.724434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.159868 (E_RNA)
where:
Base-Base interactions energy: -820.846
where: short stacking energy: -331.212
Base-Backbone interact. energy: -0.587
local terms energy: -331.726834
where:
bonds (distance) C4'-P energy: -65.559
bonds (distance) P-C4' energy: -67.928
flat angles C4'-P-C4' energy: -67.439
flat angles P-C4'-P energy: -37.189
tors. eta vs tors. theta energy: -93.612
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: 7, replica: 4
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -1009.559559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.559559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.130492 (E_RNA)
where:
Base-Base interactions energy: -717.172
where: short stacking energy: -293.782
Base-Backbone interact. energy: 1.180
local terms energy: -295.138263
where:
bonds (distance) C4'-P energy: -49.495
bonds (distance) P-C4' energy: -59.633
flat angles C4'-P-C4' energy: -67.045
flat angles P-C4'-P energy: -39.773
tors. eta vs tors. theta energy: -79.192
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: 8, replica: 8
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -1016.229669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.229669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.441578 (E_RNA)
where:
Base-Base interactions energy: -718.941
where: short stacking energy: -294.951
Base-Backbone interact. energy: 1.539
local terms energy: -300.039490
where:
bonds (distance) C4'-P energy: -59.063
bonds (distance) P-C4' energy: -55.670
flat angles C4'-P-C4' energy: -69.230
flat angles P-C4'-P energy: -37.260
tors. eta vs tors. theta energy: -78.816
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: 9, replica: 2
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -990.792113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.792113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.692741 (E_RNA)
where:
Base-Base interactions energy: -719.232
where: short stacking energy: -300.757
Base-Backbone interact. energy: 2.480
local terms energy: -276.940667
where:
bonds (distance) C4'-P energy: -45.357
bonds (distance) P-C4' energy: -63.878
flat angles C4'-P-C4' energy: -63.873
flat angles P-C4'-P energy: -27.019
tors. eta vs tors. theta energy: -76.814
Dist. restrs. and SS energy: 2.901 (S_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: 182
Temperature: 1.350000
Total energy: -938.369895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.369895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.910094 (E_RNA)
where:
Base-Base interactions energy: -655.584
where: short stacking energy: -258.456
Base-Backbone interact. energy: 7.375
local terms energy: -291.701196
where:
bonds (distance) C4'-P energy: -61.403
bonds (distance) P-C4' energy: -51.013
flat angles C4'-P-C4' energy: -71.163
flat angles P-C4'-P energy: -44.335
tors. eta vs tors. theta energy: -63.786
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: 1, replica: 9
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1311.657080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.657080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.232980 (E_RNA)
where:
Base-Base interactions energy: -932.332
where: short stacking energy: -384.156
Base-Backbone interact. energy: -1.080
local terms energy: -378.820565
where:
bonds (distance) C4'-P energy: -60.280
bonds (distance) P-C4' energy: -64.717
flat angles C4'-P-C4' energy: -83.710
flat angles P-C4'-P energy: -59.233
tors. eta vs tors. theta energy: -110.881
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -1329.268198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.268198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.705126 (E_RNA)
where:
Base-Base interactions energy: -959.381
where: short stacking energy: -399.336
Base-Backbone interact. energy: -1.741
local terms energy: -368.583219
where:
bonds (distance) C4'-P energy: -62.434
bonds (distance) P-C4' energy: -58.539
flat angles C4'-P-C4' energy: -72.024
flat angles P-C4'-P energy: -53.880
tors. eta vs tors. theta energy: -121.706
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -1260.630612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.630612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.976582 (E_RNA)
where:
Base-Base interactions energy: -879.039
where: short stacking energy: -372.475
Base-Backbone interact. energy: -0.958
local terms energy: -380.978800
where:
bonds (distance) C4'-P energy: -74.219
bonds (distance) P-C4' energy: -68.070
flat angles C4'-P-C4' energy: -73.128
flat angles P-C4'-P energy: -54.913
tors. eta vs tors. theta energy: -110.649
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: 6
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -1211.549132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.549132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.821741 (E_RNA)
where:
Base-Base interactions energy: -854.292
where: short stacking energy: -357.846
Base-Backbone interact. energy: -0.376
local terms energy: -358.153449
where:
bonds (distance) C4'-P energy: -58.597
bonds (distance) P-C4' energy: -67.694
flat angles C4'-P-C4' energy: -77.643
flat angles P-C4'-P energy: -49.888
tors. eta vs tors. theta energy: -104.332
Dist. restrs. and SS energy: 1.273 (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: 10
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -1126.823051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.823051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.691013 (E_RNA)
where:
Base-Base interactions energy: -797.706
where: short stacking energy: -338.871
Base-Backbone interact. energy: -0.773
local terms energy: -329.212390
where:
bonds (distance) C4'-P energy: -65.531
bonds (distance) P-C4' energy: -62.011
flat angles C4'-P-C4' energy: -64.033
flat angles P-C4'-P energy: -44.658
tors. eta vs tors. theta energy: -92.979
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: 6, replica: 1
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -1145.714953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.714953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.457133 (E_RNA)
where:
Base-Base interactions energy: -805.950
where: short stacking energy: -328.738
Base-Backbone interact. energy: -0.853
local terms energy: -339.653420
where:
bonds (distance) C4'-P energy: -59.294
bonds (distance) P-C4' energy: -62.586
flat angles C4'-P-C4' energy: -68.339
flat angles P-C4'-P energy: -53.416
tors. eta vs tors. theta energy: -96.019
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: 4
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -1048.943707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.943707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.492345 (E_RNA)
where:
Base-Base interactions energy: -744.204
where: short stacking energy: -311.153
Base-Backbone interact. energy: -0.723
local terms energy: -305.564658
where:
bonds (distance) C4'-P energy: -48.747
bonds (distance) P-C4' energy: -58.484
flat angles C4'-P-C4' energy: -67.142
flat angles P-C4'-P energy: -39.887
tors. eta vs tors. theta energy: -91.305
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: 8, replica: 8
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -1015.882833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.882833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.042266 (E_RNA)
where:
Base-Base interactions energy: -731.035
where: short stacking energy: -300.962
Base-Backbone interact. energy: 0.437
local terms energy: -286.444518
where:
bonds (distance) C4'-P energy: -55.030
bonds (distance) P-C4' energy: -49.940
flat angles C4'-P-C4' energy: -61.792
flat angles P-C4'-P energy: -41.466
tors. eta vs tors. theta energy: -78.216
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: 2
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -995.327794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.327794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.436286 (E_RNA)
where:
Base-Base interactions energy: -710.720
where: short stacking energy: -289.652
Base-Backbone interact. energy: -0.820
local terms energy: -284.896201
where:
bonds (distance) C4'-P energy: -61.605
bonds (distance) P-C4' energy: -56.019
flat angles C4'-P-C4' energy: -55.549
flat angles P-C4'-P energy: -44.001
tors. eta vs tors. theta energy: -67.721
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: 10, replica: 3
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -925.996913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.996913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.274694 (E_RNA)
where:
Base-Base interactions energy: -640.401
where: short stacking energy: -249.828
Base-Backbone interact. energy: -0.049
local terms energy: -288.824156
where:
bonds (distance) C4'-P energy: -53.032
bonds (distance) P-C4' energy: -62.854
flat angles C4'-P-C4' energy: -68.261
flat angles P-C4'-P energy: -40.852
tors. eta vs tors. theta energy: -63.825
Dist. restrs. and SS energy: 3.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1353.182382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.182382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.630772 (E_RNA)
where:
Base-Base interactions energy: -956.923
where: short stacking energy: -386.173
Base-Backbone interact. energy: -1.827
local terms energy: -394.880705
where:
bonds (distance) C4'-P energy: -60.285
bonds (distance) P-C4' energy: -66.047
flat angles C4'-P-C4' energy: -83.401
flat angles P-C4'-P energy: -63.836
tors. eta vs tors. theta energy: -121.313
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: 9
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -1301.299509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.299509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.319429 (E_RNA)
where:
Base-Base interactions energy: -923.781
where: short stacking energy: -396.758
Base-Backbone interact. energy: 0.176
local terms energy: -379.714860
where:
bonds (distance) C4'-P energy: -62.866
bonds (distance) P-C4' energy: -69.195
flat angles C4'-P-C4' energy: -75.915
flat angles P-C4'-P energy: -55.082
tors. eta vs tors. theta energy: -116.658
Dist. restrs. and SS energy: 2.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -1230.834956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.834956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.945372 (E_RNA)
where:
Base-Base interactions energy: -873.650
where: short stacking energy: -375.509
Base-Backbone interact. energy: -0.519
local terms energy: -358.776795
where:
bonds (distance) C4'-P energy: -56.301
bonds (distance) P-C4' energy: -66.955
flat angles C4'-P-C4' energy: -71.733
flat angles P-C4'-P energy: -55.027
tors. eta vs tors. theta energy: -108.760
Dist. restrs. and SS energy: 2.110 (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: 5
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -1228.076961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.076961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.457694 (E_RNA)
where:
Base-Base interactions energy: -855.299
where: short stacking energy: -366.982
Base-Backbone interact. energy: -0.240
local terms energy: -373.918586
where:
bonds (distance) C4'-P energy: -66.051
bonds (distance) P-C4' energy: -62.492
flat angles C4'-P-C4' energy: -80.138
flat angles P-C4'-P energy: -57.309
tors. eta vs tors. theta energy: -107.929
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -1132.065045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.065045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.056646 (E_RNA)
where:
Base-Base interactions energy: -795.662
where: short stacking energy: -340.638
Base-Backbone interact. energy: -1.285
local terms energy: -336.109660
where:
bonds (distance) C4'-P energy: -55.125
bonds (distance) P-C4' energy: -62.362
flat angles C4'-P-C4' energy: -70.470
flat angles P-C4'-P energy: -54.808
tors. eta vs tors. theta energy: -93.345
Dist. restrs. and SS energy: 0.992 (S_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: 184
Temperature: 1.150000
Total energy: -1153.429266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.429266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.058568 (E_RNA)
where:
Base-Base interactions energy: -822.467
where: short stacking energy: -334.407
Base-Backbone interact. energy: 1.466
local terms energy: -333.391213
where:
bonds (distance) C4'-P energy: -47.789
bonds (distance) P-C4' energy: -57.237
flat angles C4'-P-C4' energy: -81.837
flat angles P-C4'-P energy: -45.214
tors. eta vs tors. theta energy: -101.315
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -1043.291293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.291293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.584980 (E_RNA)
where:
Base-Base interactions energy: -748.869
where: short stacking energy: -316.624
Base-Backbone interact. energy: -1.029
local terms energy: -294.686445
where:
bonds (distance) C4'-P energy: -51.387
bonds (distance) P-C4' energy: -59.834
flat angles C4'-P-C4' energy: -60.650
flat angles P-C4'-P energy: -33.117
tors. eta vs tors. theta energy: -89.699
Dist. restrs. and SS energy: 1.294 (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: 4
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -1008.030280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.030280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.310252 (E_RNA)
where:
Base-Base interactions energy: -716.154
where: short stacking energy: -282.873
Base-Backbone interact. energy: -1.245
local terms energy: -295.488717
where:
bonds (distance) C4'-P energy: -53.716
bonds (distance) P-C4' energy: -60.384
flat angles C4'-P-C4' energy: -69.661
flat angles P-C4'-P energy: -36.989
tors. eta vs tors. theta energy: -74.738
Dist. restrs. and SS energy: 3.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -971.155462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.155462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.278126 (E_RNA)
where:
Base-Base interactions energy: -677.089
where: short stacking energy: -270.590
Base-Backbone interact. energy: -0.277
local terms energy: -294.912616
where:
bonds (distance) C4'-P energy: -46.899
bonds (distance) P-C4' energy: -53.765
flat angles C4'-P-C4' energy: -68.171
flat angles P-C4'-P energy: -53.056
tors. eta vs tors. theta energy: -73.022
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: 2
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -965.049133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.049133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.280648 (E_RNA)
where:
Base-Base interactions energy: -696.945
where: short stacking energy: -283.943
Base-Backbone interact. energy: -0.400
local terms energy: -268.935561
where:
bonds (distance) C4'-P energy: -47.309
bonds (distance) P-C4' energy: -45.822
flat angles C4'-P-C4' energy: -70.410
flat angles P-C4'-P energy: -34.645
tors. eta vs tors. theta energy: -70.748
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: 1, replica: 7
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1355.463045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.463045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.298883 (E_RNA)
where:
Base-Base interactions energy: -943.474
where: short stacking energy: -391.440
Base-Backbone interact. energy: -0.162
local terms energy: -412.662589
where:
bonds (distance) C4'-P energy: -78.812
bonds (distance) P-C4' energy: -67.444
flat angles C4'-P-C4' energy: -85.106
flat angles P-C4'-P energy: -59.137
tors. eta vs tors. theta energy: -122.163
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: 9
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -1300.212300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.212300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.505261 (E_RNA)
where:
Base-Base interactions energy: -923.977
where: short stacking energy: -383.637
Base-Backbone interact. energy: -0.655
local terms energy: -375.873514
where:
bonds (distance) C4'-P energy: -63.601
bonds (distance) P-C4' energy: -70.181
flat angles C4'-P-C4' energy: -76.791
flat angles P-C4'-P energy: -58.044
tors. eta vs tors. theta energy: -107.256
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: 185
Temperature: 1.000000
Total energy: -1222.091488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.091488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.562253 (E_RNA)
where:
Base-Base interactions energy: -862.307
where: short stacking energy: -341.915
Base-Backbone interact. energy: 2.229
local terms energy: -362.484329
where:
bonds (distance) C4'-P energy: -61.155
bonds (distance) P-C4' energy: -62.834
flat angles C4'-P-C4' energy: -78.399
flat angles P-C4'-P energy: -59.802
tors. eta vs tors. theta energy: -100.294
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: 5
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -1227.114898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.114898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.949752 (E_RNA)
where:
Base-Base interactions energy: -864.132
where: short stacking energy: -358.370
Base-Backbone interact. energy: -0.713
local terms energy: -363.105202
where:
bonds (distance) C4'-P energy: -56.587
bonds (distance) P-C4' energy: -77.565
flat angles C4'-P-C4' energy: -68.923
flat angles P-C4'-P energy: -55.737
tors. eta vs tors. theta energy: -104.292
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: 5, replica: 10
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -1105.100390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.100390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.772686 (E_RNA)
where:
Base-Base interactions energy: -782.460
where: short stacking energy: -314.941
Base-Backbone interact. energy: -0.423
local terms energy: -322.889277
where:
bonds (distance) C4'-P energy: -58.046
bonds (distance) P-C4' energy: -55.995
flat angles C4'-P-C4' energy: -65.967
flat angles P-C4'-P energy: -51.930
tors. eta vs tors. theta energy: -90.952
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: 6, replica: 1
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -1122.555776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.555776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.054662 (E_RNA)
where:
Base-Base interactions energy: -826.314
where: short stacking energy: -330.568
Base-Backbone interact. energy: 0.773
local terms energy: -298.213376
where:
bonds (distance) C4'-P energy: -58.690
bonds (distance) P-C4' energy: -46.885
flat angles C4'-P-C4' energy: -61.147
flat angles P-C4'-P energy: -40.156
tors. eta vs tors. theta energy: -91.336
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -1035.504054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.504054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.869555 (E_RNA)
where:
Base-Base interactions energy: -721.131
where: short stacking energy: -284.226
Base-Backbone interact. energy: -1.551
local terms energy: -314.187790
where:
bonds (distance) C4'-P energy: -59.682
bonds (distance) P-C4' energy: -65.181
flat angles C4'-P-C4' energy: -67.829
flat angles P-C4'-P energy: -44.803
tors. eta vs tors. theta energy: -76.692
Dist. restrs. and SS energy: 1.366 (S_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: 185
Temperature: 1.250000
Total energy: -1002.339881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.339881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.658438 (E_RNA)
where:
Base-Base interactions energy: -688.097
where: short stacking energy: -282.503
Base-Backbone interact. energy: 0.410
local terms energy: -315.970875
where:
bonds (distance) C4'-P energy: -61.572
bonds (distance) P-C4' energy: -66.774
flat angles C4'-P-C4' energy: -71.792
flat angles P-C4'-P energy: -38.449
tors. eta vs tors. theta energy: -77.383
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: 9, replica: 4
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -980.091692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.091692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.957016 (E_RNA)
where:
Base-Base interactions energy: -712.164
where: short stacking energy: -281.350
Base-Backbone interact. energy: 1.372
local terms energy: -270.165613
where:
bonds (distance) C4'-P energy: -41.842
bonds (distance) P-C4' energy: -51.679
flat angles C4'-P-C4' energy: -54.253
flat angles P-C4'-P energy: -48.588
tors. eta vs tors. theta energy: -73.804
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: 2
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -966.334770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.334770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.248398 (E_RNA)
where:
Base-Base interactions energy: -711.073
where: short stacking energy: -275.797
Base-Backbone interact. energy: 3.086
local terms energy: -259.261451
where:
bonds (distance) C4'-P energy: -51.554
bonds (distance) P-C4' energy: -49.566
flat angles C4'-P-C4' energy: -55.273
flat angles P-C4'-P energy: -37.877
tors. eta vs tors. theta energy: -64.991
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: 9
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1320.456530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.456530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.786263 (E_RNA)
where:
Base-Base interactions energy: -941.613
where: short stacking energy: -403.669
Base-Backbone interact. energy: -0.952
local terms energy: -378.221026
where:
bonds (distance) C4'-P energy: -63.800
bonds (distance) P-C4' energy: -68.724
flat angles C4'-P-C4' energy: -77.683
flat angles P-C4'-P energy: -54.749
tors. eta vs tors. theta energy: -113.266
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -1330.767751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.767751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.295503 (E_RNA)
where:
Base-Base interactions energy: -930.100
where: short stacking energy: -383.018
Base-Backbone interact. energy: -1.660
local terms energy: -399.535361
where:
bonds (distance) C4'-P energy: -70.633
bonds (distance) P-C4' energy: -73.269
flat angles C4'-P-C4' energy: -79.403
flat angles P-C4'-P energy: -55.996
tors. eta vs tors. theta energy: -120.235
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: 3, replica: 5
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -1254.706451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.706451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.715175 (E_RNA)
where:
Base-Base interactions energy: -886.012
where: short stacking energy: -366.408
Base-Backbone interact. energy: -1.079
local terms energy: -368.624553
where:
bonds (distance) C4'-P energy: -61.399
bonds (distance) P-C4' energy: -67.734
flat angles C4'-P-C4' energy: -73.267
flat angles P-C4'-P energy: -54.153
tors. eta vs tors. theta energy: -112.072
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -1200.876635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.876635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.781774 (E_RNA)
where:
Base-Base interactions energy: -851.414
where: short stacking energy: -348.603
Base-Backbone interact. energy: -2.261
local terms energy: -349.107207
where:
bonds (distance) C4'-P energy: -66.217
bonds (distance) P-C4' energy: -60.658
flat angles C4'-P-C4' energy: -72.071
flat angles P-C4'-P energy: -50.034
tors. eta vs tors. theta energy: -100.128
Dist. restrs. and SS energy: 1.905 (S_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: -1148.744491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.744491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.664386 (E_RNA)
where:
Base-Base interactions energy: -807.028
where: short stacking energy: -346.997
Base-Backbone interact. energy: -0.864
local terms energy: -341.772228
where:
bonds (distance) C4'-P energy: -64.949
bonds (distance) P-C4' energy: -62.251
flat angles C4'-P-C4' energy: -68.294
flat angles P-C4'-P energy: -47.644
tors. eta vs tors. theta energy: -98.633
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: 10
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -1092.053239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.053239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.383306 (E_RNA)
where:
Base-Base interactions energy: -753.392
where: short stacking energy: -307.893
Base-Backbone interact. energy: 0.031
local terms energy: -339.022593
where:
bonds (distance) C4'-P energy: -61.406
bonds (distance) P-C4' energy: -62.553
flat angles C4'-P-C4' energy: -72.566
flat angles P-C4'-P energy: -52.051
tors. eta vs tors. theta energy: -90.447
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: 7, replica: 8
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -1076.473065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.473065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.930577 (E_RNA)
where:
Base-Base interactions energy: -768.216
where: short stacking energy: -332.844
Base-Backbone interact. energy: -0.988
local terms energy: -309.726368
where:
bonds (distance) C4'-P energy: -58.550
bonds (distance) P-C4' energy: -58.969
flat angles C4'-P-C4' energy: -57.976
flat angles P-C4'-P energy: -42.176
tors. eta vs tors. theta energy: -92.055
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: 8, replica: 3
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -1005.173139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.173139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.469059 (E_RNA)
where:
Base-Base interactions energy: -711.532
where: short stacking energy: -289.143
Base-Backbone interact. energy: -1.029
local terms energy: -294.907416
where:
bonds (distance) C4'-P energy: -49.654
bonds (distance) P-C4' energy: -56.465
flat angles C4'-P-C4' energy: -71.443
flat angles P-C4'-P energy: -43.671
tors. eta vs tors. theta energy: -73.675
Dist. restrs. and SS energy: 2.296 (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: 2
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -968.153229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.153229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.324402 (E_RNA)
where:
Base-Base interactions energy: -684.770
where: short stacking energy: -280.953
Base-Backbone interact. energy: -0.062
local terms energy: -284.492379
where:
bonds (distance) C4'-P energy: -56.276
bonds (distance) P-C4' energy: -55.986
flat angles C4'-P-C4' energy: -60.728
flat angles P-C4'-P energy: -46.321
tors. eta vs tors. theta energy: -65.181
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: 10, replica: 4
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -944.845978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.845978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.136756 (E_RNA)
where:
Base-Base interactions energy: -687.189
where: short stacking energy: -280.484
Base-Backbone interact. energy: -2.046
local terms energy: -260.863993
where:
bonds (distance) C4'-P energy: -43.670
bonds (distance) P-C4' energy: -58.290
flat angles C4'-P-C4' energy: -53.150
flat angles P-C4'-P energy: -35.124
tors. eta vs tors. theta energy: -70.631
Dist. restrs. and SS energy: 4.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1310.574937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.574937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.346006 (E_RNA)
where:
Base-Base interactions energy: -942.839
where: short stacking energy: -383.806
Base-Backbone interact. energy: -1.510
local terms energy: -366.996980
where:
bonds (distance) C4'-P energy: -63.576
bonds (distance) P-C4' energy: -64.819
flat angles C4'-P-C4' energy: -74.492
flat angles P-C4'-P energy: -54.740
tors. eta vs tors. theta energy: -109.369
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: 2, replica: 7
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -1317.626315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.626315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.159454 (E_RNA)
where:
Base-Base interactions energy: -936.843
where: short stacking energy: -376.867
Base-Backbone interact. energy: -2.075
local terms energy: -379.240976
where:
bonds (distance) C4'-P energy: -59.660
bonds (distance) P-C4' energy: -75.946
flat angles C4'-P-C4' energy: -77.535
flat angles P-C4'-P energy: -49.554
tors. eta vs tors. theta energy: -116.546
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: 3, replica: 5
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -1250.874223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.874223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.614641 (E_RNA)
where:
Base-Base interactions energy: -874.476
where: short stacking energy: -363.392
Base-Backbone interact. energy: -1.164
local terms energy: -375.974588
where:
bonds (distance) C4'-P energy: -61.230
bonds (distance) P-C4' energy: -64.888
flat angles C4'-P-C4' energy: -82.040
flat angles P-C4'-P energy: -58.295
tors. eta vs tors. theta energy: -109.521
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: 6
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -1211.388439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.388439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.966239 (E_RNA)
where:
Base-Base interactions energy: -858.607
where: short stacking energy: -341.770
Base-Backbone interact. energy: 0.818
local terms energy: -354.177816
where:
bonds (distance) C4'-P energy: -70.553
bonds (distance) P-C4' energy: -58.791
flat angles C4'-P-C4' energy: -81.801
flat angles P-C4'-P energy: -45.294
tors. eta vs tors. theta energy: -97.740
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: 1
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -1161.102336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.102336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.943832 (E_RNA)
where:
Base-Base interactions energy: -815.223
where: short stacking energy: -339.724
Base-Backbone interact. energy: -0.724
local terms energy: -345.996739
where:
bonds (distance) C4'-P energy: -60.336
bonds (distance) P-C4' energy: -66.655
flat angles C4'-P-C4' energy: -72.655
flat angles P-C4'-P energy: -51.839
tors. eta vs tors. theta energy: -94.511
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: 8
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -1111.549268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.549268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.366869 (E_RNA)
where:
Base-Base interactions energy: -786.843
where: short stacking energy: -327.253
Base-Backbone interact. energy: -2.312
local terms energy: -323.211744
where:
bonds (distance) C4'-P energy: -57.459
bonds (distance) P-C4' energy: -68.009
flat angles C4'-P-C4' energy: -71.843
flat angles P-C4'-P energy: -40.294
tors. eta vs tors. theta energy: -85.606
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: 7, replica: 10
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -1100.588442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.588442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.087811 (E_RNA)
where:
Base-Base interactions energy: -783.644
where: short stacking energy: -309.321
Base-Backbone interact. energy: -0.497
local terms energy: -317.946796
where:
bonds (distance) C4'-P energy: -51.582
bonds (distance) P-C4' energy: -53.459
flat angles C4'-P-C4' energy: -73.332
flat angles P-C4'-P energy: -52.917
tors. eta vs tors. theta energy: -86.656
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -995.789343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.789343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.228266 (E_RNA)
where:
Base-Base interactions energy: -714.475
where: short stacking energy: -290.103
Base-Backbone interact. energy: 1.258
local terms energy: -284.011512
where:
bonds (distance) C4'-P energy: -52.447
bonds (distance) P-C4' energy: -56.913
flat angles C4'-P-C4' energy: -62.946
flat angles P-C4'-P energy: -39.929
tors. eta vs tors. theta energy: -71.777
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: 3
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -941.195374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.195374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.390405 (E_RNA)
where:
Base-Base interactions energy: -664.186
where: short stacking energy: -272.901
Base-Backbone interact. energy: 2.877
local terms energy: -283.081128
where:
bonds (distance) C4'-P energy: -52.545
bonds (distance) P-C4' energy: -62.739
flat angles C4'-P-C4' energy: -61.943
flat angles P-C4'-P energy: -40.646
tors. eta vs tors. theta energy: -65.209
Dist. restrs. and SS energy: 3.195 (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: 187
Temperature: 1.350000
Total energy: -945.884630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.884630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.241756 (E_RNA)
where:
Base-Base interactions energy: -676.281
where: short stacking energy: -270.067
Base-Backbone interact. energy: -2.270
local terms energy: -272.297478
where:
bonds (distance) C4'-P energy: -51.216
bonds (distance) P-C4' energy: -44.045
flat angles C4'-P-C4' energy: -66.238
flat angles P-C4'-P energy: -41.426
tors. eta vs tors. theta energy: -69.372
Dist. restrs. and SS energy: 3.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -1351.125456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.125456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.357927 (E_RNA)
where:
Base-Base interactions energy: -939.614
where: short stacking energy: -397.684
Base-Backbone interact. energy: -1.606
local terms energy: -411.137242
where:
bonds (distance) C4'-P energy: -66.447
bonds (distance) P-C4' energy: -81.605
flat angles C4'-P-C4' energy: -84.445
flat angles P-C4'-P energy: -63.183
tors. eta vs tors. theta energy: -115.458
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: 2, replica: 9
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -1306.202768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.202768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.913023 (E_RNA)
where:
Base-Base interactions energy: -911.008
where: short stacking energy: -398.495
Base-Backbone interact. energy: -0.428
local terms energy: -395.476990
where:
bonds (distance) C4'-P energy: -75.576
bonds (distance) P-C4' energy: -67.551
flat angles C4'-P-C4' energy: -78.123
flat angles P-C4'-P energy: -60.525
tors. eta vs tors. theta energy: -113.702
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: 3, replica: 5
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -1260.500990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.500990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.711175 (E_RNA)
where:
Base-Base interactions energy: -892.364
where: short stacking energy: -362.132
Base-Backbone interact. energy: -0.436
local terms energy: -368.911458
where:
bonds (distance) C4'-P energy: -69.542
bonds (distance) P-C4' energy: -59.911
flat angles C4'-P-C4' energy: -77.826
flat angles P-C4'-P energy: -53.673
tors. eta vs tors. theta energy: -107.960
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: 4, replica: 6
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -1211.375296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.375296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.375982 (E_RNA)
where:
Base-Base interactions energy: -852.749
where: short stacking energy: -361.266
Base-Backbone interact. energy: -1.385
local terms energy: -358.242444
where:
bonds (distance) C4'-P energy: -69.186
bonds (distance) P-C4' energy: -65.983
flat angles C4'-P-C4' energy: -76.251
flat angles P-C4'-P energy: -43.415
tors. eta vs tors. theta energy: -103.407
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: 1
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -1129.297768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.297768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.989839 (E_RNA)
where:
Base-Base interactions energy: -806.687
where: short stacking energy: -342.365
Base-Backbone interact. energy: 0.042
local terms energy: -323.770747
where:
bonds (distance) C4'-P energy: -46.601
bonds (distance) P-C4' energy: -55.398
flat angles C4'-P-C4' energy: -75.599
flat angles P-C4'-P energy: -48.333
tors. eta vs tors. theta energy: -97.839
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -1099.182664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.182664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.895200 (E_RNA)
where:
Base-Base interactions energy: -778.614
where: short stacking energy: -331.517
Base-Backbone interact. energy: 0.852
local terms energy: -322.133436
where:
bonds (distance) C4'-P energy: -54.806
bonds (distance) P-C4' energy: -58.116
flat angles C4'-P-C4' energy: -77.091
flat angles P-C4'-P energy: -47.125
tors. eta vs tors. theta energy: -84.994
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: 188
Temperature: 1.200000
Total energy: -1083.601512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.601512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.409692 (E_RNA)
where:
Base-Base interactions energy: -770.597
where: short stacking energy: -310.695
Base-Backbone interact. energy: -0.535
local terms energy: -313.276814
where:
bonds (distance) C4'-P energy: -49.830
bonds (distance) P-C4' energy: -62.370
flat angles C4'-P-C4' energy: -71.128
flat angles P-C4'-P energy: -45.348
tors. eta vs tors. theta energy: -84.600
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: 8, replica: 2
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -1030.144513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.144513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.973562 (E_RNA)
where:
Base-Base interactions energy: -741.842
where: short stacking energy: -305.887
Base-Backbone interact. energy: 3.716
local terms energy: -292.847621
where:
bonds (distance) C4'-P energy: -49.007
bonds (distance) P-C4' energy: -55.609
flat angles C4'-P-C4' energy: -70.261
flat angles P-C4'-P energy: -38.244
tors. eta vs tors. theta energy: -79.727
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -996.803599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.803599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.447795 (E_RNA)
where:
Base-Base interactions energy: -723.198
where: short stacking energy: -288.704
Base-Backbone interact. energy: 2.862
local terms energy: -277.111584
where:
bonds (distance) C4'-P energy: -47.998
bonds (distance) P-C4' energy: -40.193
flat angles C4'-P-C4' energy: -69.141
flat angles P-C4'-P energy: -40.790
tors. eta vs tors. theta energy: -78.990
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -972.411048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.411048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.385778 (E_RNA)
where:
Base-Base interactions energy: -701.751
where: short stacking energy: -289.696
Base-Backbone interact. energy: 0.966
local terms energy: -273.600609
where:
bonds (distance) C4'-P energy: -46.577
bonds (distance) P-C4' energy: -42.010
flat angles C4'-P-C4' energy: -65.916
flat angles P-C4'-P energy: -40.628
tors. eta vs tors. theta energy: -78.469
Dist. restrs. and SS energy: 1.975 (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: 7
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1362.265399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.265399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.090821 (E_RNA)
where:
Base-Base interactions energy: -957.905
where: short stacking energy: -389.577
Base-Backbone interact. energy: -1.674
local terms energy: -404.511986
where:
bonds (distance) C4'-P energy: -63.355
bonds (distance) P-C4' energy: -75.544
flat angles C4'-P-C4' energy: -88.886
flat angles P-C4'-P energy: -56.920
tors. eta vs tors. theta energy: -119.807
Dist. restrs. and SS energy: 1.825 (S_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: 189
Temperature: 0.950000
Total energy: -1326.667648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.667648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.264552 (E_RNA)
where:
Base-Base interactions energy: -946.481
where: short stacking energy: -382.155
Base-Backbone interact. energy: -1.210
local terms energy: -379.573713
where:
bonds (distance) C4'-P energy: -69.064
bonds (distance) P-C4' energy: -64.644
flat angles C4'-P-C4' energy: -84.701
flat angles P-C4'-P energy: -48.622
tors. eta vs tors. theta energy: -112.543
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: 3, replica: 5
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -1266.318986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.318986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.925672 (E_RNA)
where:
Base-Base interactions energy: -893.260
where: short stacking energy: -369.201
Base-Backbone interact. energy: -1.193
local terms energy: -372.472427
where:
bonds (distance) C4'-P energy: -60.855
bonds (distance) P-C4' energy: -68.980
flat angles C4'-P-C4' energy: -76.132
flat angles P-C4'-P energy: -55.280
tors. eta vs tors. theta energy: -111.225
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: 6
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -1215.598361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.598361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.884133 (E_RNA)
where:
Base-Base interactions energy: -862.810
where: short stacking energy: -363.555
Base-Backbone interact. energy: 4.353
local terms energy: -358.426848
where:
bonds (distance) C4'-P energy: -70.415
bonds (distance) P-C4' energy: -61.760
flat angles C4'-P-C4' energy: -70.712
flat angles P-C4'-P energy: -54.418
tors. eta vs tors. theta energy: -101.122
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: 5, replica: 1
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -1135.361227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.361227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.728794 (E_RNA)
where:
Base-Base interactions energy: -805.070
where: short stacking energy: -342.501
Base-Backbone interact. energy: -0.142
local terms energy: -332.567332
where:
bonds (distance) C4'-P energy: -53.121
bonds (distance) P-C4' energy: -67.725
flat angles C4'-P-C4' energy: -74.660
flat angles P-C4'-P energy: -41.374
tors. eta vs tors. theta energy: -95.687
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -1082.593584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.593584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.505474 (E_RNA)
where:
Base-Base interactions energy: -762.164
where: short stacking energy: -321.677
Base-Backbone interact. energy: -1.067
local terms energy: -320.273927
where:
bonds (distance) C4'-P energy: -55.989
bonds (distance) P-C4' energy: -62.422
flat angles C4'-P-C4' energy: -72.403
flat angles P-C4'-P energy: -44.822
tors. eta vs tors. theta energy: -84.638
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: 7, replica: 10
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -1107.231165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.231165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.694991 (E_RNA)
where:
Base-Base interactions energy: -803.040
where: short stacking energy: -328.860
Base-Backbone interact. energy: 1.232
local terms energy: -306.887109
where:
bonds (distance) C4'-P energy: -53.297
bonds (distance) P-C4' energy: -61.117
flat angles C4'-P-C4' energy: -69.026
flat angles P-C4'-P energy: -34.391
tors. eta vs tors. theta energy: -89.056
Dist. restrs. and SS energy: 1.464 (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: 4
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -990.940553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.940553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.670448 (E_RNA)
where:
Base-Base interactions energy: -719.771
where: short stacking energy: -293.687
Base-Backbone interact. energy: -1.739
local terms energy: -270.160669
where:
bonds (distance) C4'-P energy: -56.763
bonds (distance) P-C4' energy: -52.236
flat angles C4'-P-C4' energy: -63.809
flat angles P-C4'-P energy: -25.835
tors. eta vs tors. theta energy: -71.517
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -978.278148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.278148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.656790 (E_RNA)
where:
Base-Base interactions energy: -713.609
where: short stacking energy: -285.277
Base-Backbone interact. energy: -0.688
local terms energy: -265.359762
where:
bonds (distance) C4'-P energy: -57.944
bonds (distance) P-C4' energy: -38.638
flat angles C4'-P-C4' energy: -59.066
flat angles P-C4'-P energy: -44.513
tors. eta vs tors. theta energy: -65.197
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -951.226639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.226639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.448710 (E_RNA)
where:
Base-Base interactions energy: -673.192
where: short stacking energy: -259.971
Base-Backbone interact. energy: 1.666
local terms energy: -281.923022
where:
bonds (distance) C4'-P energy: -64.219
bonds (distance) P-C4' energy: -58.838
flat angles C4'-P-C4' energy: -48.500
flat angles P-C4'-P energy: -40.582
tors. eta vs tors. theta energy: -69.784
Dist. restrs. and SS energy: 2.222 (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: 9
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1342.025353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.025353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.520300 (E_RNA)
where:
Base-Base interactions energy: -955.169
where: short stacking energy: -392.655
Base-Backbone interact. energy: -2.657
local terms energy: -384.694149
where:
bonds (distance) C4'-P energy: -67.355
bonds (distance) P-C4' energy: -72.205
flat angles C4'-P-C4' energy: -74.829
flat angles P-C4'-P energy: -52.590
tors. eta vs tors. theta energy: -117.714
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: 2, replica: 7
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -1343.644730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.644730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.538559 (E_RNA)
where:
Base-Base interactions energy: -945.851
where: short stacking energy: -379.268
Base-Backbone interact. energy: -1.743
local terms energy: -396.944158
where:
bonds (distance) C4'-P energy: -65.134
bonds (distance) P-C4' energy: -74.500
flat angles C4'-P-C4' energy: -84.853
flat angles P-C4'-P energy: -59.073
tors. eta vs tors. theta energy: -113.384
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: 3, replica: 6
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -1204.462316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.462316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.101925 (E_RNA)
where:
Base-Base interactions energy: -865.218
where: short stacking energy: -356.093
Base-Backbone interact. energy: 0.683
local terms energy: -340.567456
where:
bonds (distance) C4'-P energy: -65.519
bonds (distance) P-C4' energy: -57.364
flat angles C4'-P-C4' energy: -72.960
flat angles P-C4'-P energy: -47.062
tors. eta vs tors. theta energy: -97.663
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: 5
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -1193.514727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.514727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.731723 (E_RNA)
where:
Base-Base interactions energy: -829.564
where: short stacking energy: -344.809
Base-Backbone interact. energy: 0.682
local terms energy: -365.849597
where:
bonds (distance) C4'-P energy: -63.351
bonds (distance) P-C4' energy: -64.135
flat angles C4'-P-C4' energy: -80.475
flat angles P-C4'-P energy: -54.599
tors. eta vs tors. theta energy: -103.290
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: 5, replica: 1
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -1129.345334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.345334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.366604 (E_RNA)
where:
Base-Base interactions energy: -791.322
where: short stacking energy: -349.639
Base-Backbone interact. energy: 1.399
local terms energy: -342.289483
where:
bonds (distance) C4'-P energy: -63.175
bonds (distance) P-C4' energy: -59.717
flat angles C4'-P-C4' energy: -71.934
flat angles P-C4'-P energy: -49.442
tors. eta vs tors. theta energy: -98.021
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -1082.249652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.249652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.158845 (E_RNA)
where:
Base-Base interactions energy: -762.571
where: short stacking energy: -311.086
Base-Backbone interact. energy: 4.290
local terms energy: -325.878384
where:
bonds (distance) C4'-P energy: -60.240
bonds (distance) P-C4' energy: -61.460
flat angles C4'-P-C4' energy: -80.573
flat angles P-C4'-P energy: -43.484
tors. eta vs tors. theta energy: -80.121
Dist. restrs. and SS energy: 1.909 (S_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: 190
Temperature: 1.200000
Total energy: -1053.594967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.594967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.526896 (E_RNA)
where:
Base-Base interactions energy: -748.925
where: short stacking energy: -316.553
Base-Backbone interact. energy: 0.088
local terms energy: -305.690287
where:
bonds (distance) C4'-P energy: -57.306
bonds (distance) P-C4' energy: -65.994
flat angles C4'-P-C4' energy: -69.541
flat angles P-C4'-P energy: -31.810
tors. eta vs tors. theta energy: -81.041
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: 8, replica: 4
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -990.629393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.629393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.897467 (E_RNA)
where:
Base-Base interactions energy: -692.279
where: short stacking energy: -281.941
Base-Backbone interact. energy: -1.150
local terms energy: -298.468539
where:
bonds (distance) C4'-P energy: -56.014
bonds (distance) P-C4' energy: -55.297
flat angles C4'-P-C4' energy: -69.968
flat angles P-C4'-P energy: -45.392
tors. eta vs tors. theta energy: -71.797
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: 2
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -959.197292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.197292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.759518 (E_RNA)
where:
Base-Base interactions energy: -673.044
where: short stacking energy: -272.968
Base-Backbone interact. energy: -1.489
local terms energy: -285.225916
where:
bonds (distance) C4'-P energy: -59.703
bonds (distance) P-C4' energy: -47.045
flat angles C4'-P-C4' energy: -66.339
flat angles P-C4'-P energy: -51.045
tors. eta vs tors. theta energy: -61.093
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -946.174950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.174950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.047733 (E_RNA)
where:
Base-Base interactions energy: -667.635
where: short stacking energy: -273.496
Base-Backbone interact. energy: 2.139
local terms energy: -285.614917
where:
bonds (distance) C4'-P energy: -44.155
bonds (distance) P-C4' energy: -52.064
flat angles C4'-P-C4' energy: -64.359
flat angles P-C4'-P energy: -43.300
tors. eta vs tors. theta energy: -81.737
Dist. restrs. and SS energy: 3.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1351.048441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.048441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.247501 (E_RNA)
where:
Base-Base interactions energy: -944.731
where: short stacking energy: -389.667
Base-Backbone interact. energy: -1.710
local terms energy: -405.806579
where:
bonds (distance) C4'-P energy: -67.149
bonds (distance) P-C4' energy: -76.294
flat angles C4'-P-C4' energy: -81.428
flat angles P-C4'-P energy: -61.730
tors. eta vs tors. theta energy: -119.206
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -1340.019022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.019022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.553604 (E_RNA)
where:
Base-Base interactions energy: -941.243
where: short stacking energy: -388.754
Base-Backbone interact. energy: -0.865
local terms energy: -398.574516
where:
bonds (distance) C4'-P energy: -66.798
bonds (distance) P-C4' energy: -71.754
flat angles C4'-P-C4' energy: -79.128
flat angles P-C4'-P energy: -62.369
tors. eta vs tors. theta energy: -118.524
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -1242.744055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.744055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.533701 (E_RNA)
where:
Base-Base interactions energy: -888.087
where: short stacking energy: -376.533
Base-Backbone interact. energy: 2.292
local terms energy: -357.738870
where:
bonds (distance) C4'-P energy: -65.554
bonds (distance) P-C4' energy: -62.223
flat angles C4'-P-C4' energy: -74.857
flat angles P-C4'-P energy: -48.148
tors. eta vs tors. theta energy: -106.956
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: 5
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -1178.784864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.784864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.644247 (E_RNA)
where:
Base-Base interactions energy: -806.284
where: short stacking energy: -337.342
Base-Backbone interact. energy: -0.140
local terms energy: -373.220578
where:
bonds (distance) C4'-P energy: -65.409
bonds (distance) P-C4' energy: -72.684
flat angles C4'-P-C4' energy: -75.658
flat angles P-C4'-P energy: -58.262
tors. eta vs tors. theta energy: -101.208
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: 1
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -1126.531289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.531289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.561388 (E_RNA)
where:
Base-Base interactions energy: -790.697
where: short stacking energy: -328.653
Base-Backbone interact. energy: -0.295
local terms energy: -336.569169
where:
bonds (distance) C4'-P energy: -65.066
bonds (distance) P-C4' energy: -65.106
flat angles C4'-P-C4' energy: -70.315
flat angles P-C4'-P energy: -44.503
tors. eta vs tors. theta energy: -91.578
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: 6, replica: 10
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -1138.645771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.645771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.954899 (E_RNA)
where:
Base-Base interactions energy: -814.707
where: short stacking energy: -331.488
Base-Backbone interact. energy: 0.640
local terms energy: -325.887267
where:
bonds (distance) C4'-P energy: -65.292
bonds (distance) P-C4' energy: -58.502
flat angles C4'-P-C4' energy: -67.573
flat angles P-C4'-P energy: -44.821
tors. eta vs tors. theta energy: -89.699
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: 7, replica: 8
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -1065.396899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.396899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.164984 (E_RNA)
where:
Base-Base interactions energy: -732.112
where: short stacking energy: -298.778
Base-Backbone interact. energy: -1.463
local terms energy: -332.590250
where:
bonds (distance) C4'-P energy: -63.933
bonds (distance) P-C4' energy: -61.056
flat angles C4'-P-C4' energy: -65.964
flat angles P-C4'-P energy: -52.081
tors. eta vs tors. theta energy: -89.556
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: 8, replica: 4
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -963.317821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.317821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.200771 (E_RNA)
where:
Base-Base interactions energy: -686.865
where: short stacking energy: -271.660
Base-Backbone interact. energy: 1.038
local terms energy: -285.374037
where:
bonds (distance) C4'-P energy: -43.267
bonds (distance) P-C4' energy: -68.340
flat angles C4'-P-C4' energy: -54.313
flat angles P-C4'-P energy: -51.396
tors. eta vs tors. theta energy: -68.058
Dist. restrs. and SS energy: 7.883 (S_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: -968.959654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.959654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.864567 (E_RNA)
where:
Base-Base interactions energy: -706.459
where: short stacking energy: -290.506
Base-Backbone interact. energy: -2.126
local terms energy: -262.279839
where:
bonds (distance) C4'-P energy: -59.816
bonds (distance) P-C4' energy: -31.024
flat angles C4'-P-C4' energy: -60.972
flat angles P-C4'-P energy: -27.630
tors. eta vs tors. theta energy: -82.838
Dist. restrs. and SS energy: 1.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -976.835818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.835818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.321791 (E_RNA)
where:
Base-Base interactions energy: -700.619
where: short stacking energy: -279.921
Base-Backbone interact. energy: 1.783
local terms energy: -281.486489
where:
bonds (distance) C4'-P energy: -54.043
bonds (distance) P-C4' energy: -58.650
flat angles C4'-P-C4' energy: -55.450
flat angles P-C4'-P energy: -34.750
tors. eta vs tors. theta energy: -78.594
Dist. restrs. and SS energy: 3.486 (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: 7
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1333.410101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.410101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.770824 (E_RNA)
where:
Base-Base interactions energy: -935.372
where: short stacking energy: -392.004
Base-Backbone interact. energy: -1.579
local terms energy: -396.820166
where:
bonds (distance) C4'-P energy: -65.664
bonds (distance) P-C4' energy: -72.580
flat angles C4'-P-C4' energy: -82.041
flat angles P-C4'-P energy: -54.155
tors. eta vs tors. theta energy: -122.381
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -1335.200649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.200649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.194834 (E_RNA)
where:
Base-Base interactions energy: -958.615
where: short stacking energy: -384.798
Base-Backbone interact. energy: -1.903
local terms energy: -375.676303
where:
bonds (distance) C4'-P energy: -67.036
bonds (distance) P-C4' energy: -71.851
flat angles C4'-P-C4' energy: -66.241
flat angles P-C4'-P energy: -49.417
tors. eta vs tors. theta energy: -121.130
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -1199.121591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.121591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.618767 (E_RNA)
where:
Base-Base interactions energy: -843.825
where: short stacking energy: -348.212
Base-Backbone interact. energy: -0.113
local terms energy: -355.680369
where:
bonds (distance) C4'-P energy: -60.249
bonds (distance) P-C4' energy: -69.711
flat angles C4'-P-C4' energy: -74.445
flat angles P-C4'-P energy: -52.751
tors. eta vs tors. theta energy: -98.524
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: 4, replica: 5
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -1189.911702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.911702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.186334 (E_RNA)
where:
Base-Base interactions energy: -822.832
where: short stacking energy: -331.308
Base-Backbone interact. energy: -0.530
local terms energy: -366.823595
where:
bonds (distance) C4'-P energy: -71.955
bonds (distance) P-C4' energy: -68.277
flat angles C4'-P-C4' energy: -78.605
flat angles P-C4'-P energy: -52.530
tors. eta vs tors. theta energy: -95.457
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: 1
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -1136.792572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.792572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.646362 (E_RNA)
where:
Base-Base interactions energy: -790.598
where: short stacking energy: -341.370
Base-Backbone interact. energy: -1.518
local terms energy: -345.530563
where:
bonds (distance) C4'-P energy: -56.455
bonds (distance) P-C4' energy: -61.251
flat angles C4'-P-C4' energy: -71.382
flat angles P-C4'-P energy: -53.444
tors. eta vs tors. theta energy: -102.998
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -1136.388559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.388559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.893238 (E_RNA)
where:
Base-Base interactions energy: -835.208
where: short stacking energy: -340.388
Base-Backbone interact. energy: -0.585
local terms energy: -302.100726
where:
bonds (distance) C4'-P energy: -56.133
bonds (distance) P-C4' energy: -50.034
flat angles C4'-P-C4' energy: -65.131
flat angles P-C4'-P energy: -37.919
tors. eta vs tors. theta energy: -92.884
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -1031.632171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.632171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.388609 (E_RNA)
where:
Base-Base interactions energy: -715.229
where: short stacking energy: -279.776
Base-Backbone interact. energy: 7.312
local terms energy: -324.471542
where:
bonds (distance) C4'-P energy: -59.713
bonds (distance) P-C4' energy: -60.869
flat angles C4'-P-C4' energy: -70.732
flat angles P-C4'-P energy: -49.138
tors. eta vs tors. theta energy: -84.019
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: 8
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -1053.863539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.863539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.480223 (E_RNA)
where:
Base-Base interactions energy: -730.575
where: short stacking energy: -298.395
Base-Backbone interact. energy: -1.917
local terms energy: -323.988914
where:
bonds (distance) C4'-P energy: -63.985
bonds (distance) P-C4' energy: -60.183
flat angles C4'-P-C4' energy: -70.033
flat angles P-C4'-P energy: -50.412
tors. eta vs tors. theta energy: -79.376
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: 9, replica: 2
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -982.982930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.982930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.918784 (E_RNA)
where:
Base-Base interactions energy: -712.279
where: short stacking energy: -275.729
Base-Backbone interact. energy: 2.359
local terms energy: -273.998951
where:
bonds (distance) C4'-P energy: -59.509
bonds (distance) P-C4' energy: -44.736
flat angles C4'-P-C4' energy: -50.482
flat angles P-C4'-P energy: -50.911
tors. eta vs tors. theta energy: -68.360
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: 192
Temperature: 1.350000
Total energy: -966.343557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.343557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.713151 (E_RNA)
where:
Base-Base interactions energy: -686.715
where: short stacking energy: -282.302
Base-Backbone interact. energy: 0.262
local terms energy: -281.260736
where:
bonds (distance) C4'-P energy: -52.496
bonds (distance) P-C4' energy: -51.436
flat angles C4'-P-C4' energy: -61.739
flat angles P-C4'-P energy: -46.287
tors. eta vs tors. theta energy: -69.303
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: 1, replica: 7
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -1342.947791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.947791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.667580 (E_RNA)
where:
Base-Base interactions energy: -948.449
where: short stacking energy: -394.923
Base-Backbone interact. energy: 0.407
local terms energy: -395.625125
where:
bonds (distance) C4'-P energy: -73.798
bonds (distance) P-C4' energy: -61.618
flat angles C4'-P-C4' energy: -81.123
flat angles P-C4'-P energy: -58.288
tors. eta vs tors. theta energy: -120.798
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: 9
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -1317.775512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.775512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.020623 (E_RNA)
where:
Base-Base interactions energy: -943.254
where: short stacking energy: -382.731
Base-Backbone interact. energy: -2.541
local terms energy: -372.225793
where:
bonds (distance) C4'-P energy: -62.958
bonds (distance) P-C4' energy: -67.234
flat angles C4'-P-C4' energy: -77.604
flat angles P-C4'-P energy: -54.547
tors. eta vs tors. theta energy: -109.883
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -1200.147407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.147407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.999557 (E_RNA)
where:
Base-Base interactions energy: -850.212
where: short stacking energy: -348.657
Base-Backbone interact. energy: 0.147
local terms energy: -350.934775
where:
bonds (distance) C4'-P energy: -67.412
bonds (distance) P-C4' energy: -65.240
flat angles C4'-P-C4' energy: -78.364
flat angles P-C4'-P energy: -51.673
tors. eta vs tors. theta energy: -88.246
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: 4, replica: 5
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -1212.127758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1212.127758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.801050 (E_RNA)
where:
Base-Base interactions energy: -855.071
where: short stacking energy: -347.222
Base-Backbone interact. energy: -0.347
local terms energy: -357.383702
where:
bonds (distance) C4'-P energy: -65.377
bonds (distance) P-C4' energy: -62.441
flat angles C4'-P-C4' energy: -76.210
flat angles P-C4'-P energy: -52.069
tors. eta vs tors. theta energy: -101.286
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: 5, replica: 1
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -1154.821028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.821028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.531049 (E_RNA)
where:
Base-Base interactions energy: -813.493
where: short stacking energy: -344.658
Base-Backbone interact. energy: -1.215
local terms energy: -341.822866
where:
bonds (distance) C4'-P energy: -53.371
bonds (distance) P-C4' energy: -67.608
flat angles C4'-P-C4' energy: -63.258
flat angles P-C4'-P energy: -51.245
tors. eta vs tors. theta energy: -106.341
Dist. restrs. and SS energy: 1.710 (S_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: 193
Temperature: 1.150000
Total energy: -1118.962854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.962854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.025541 (E_RNA)
where:
Base-Base interactions energy: -803.641
where: short stacking energy: -315.299
Base-Backbone interact. energy: -1.615
local terms energy: -315.768614
where:
bonds (distance) C4'-P energy: -54.277
bonds (distance) P-C4' energy: -61.579
flat angles C4'-P-C4' energy: -73.271
flat angles P-C4'-P energy: -43.724
tors. eta vs tors. theta energy: -82.918
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -1023.686153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.686153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.547714 (E_RNA)
where:
Base-Base interactions energy: -719.946
where: short stacking energy: -302.827
Base-Backbone interact. energy: -0.199
local terms energy: -305.402582
where:
bonds (distance) C4'-P energy: -59.820
bonds (distance) P-C4' energy: -53.766
flat angles C4'-P-C4' energy: -62.934
flat angles P-C4'-P energy: -44.805
tors. eta vs tors. theta energy: -84.077
Dist. restrs. and SS energy: 1.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -1056.471803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.471803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.461117 (E_RNA)
where:
Base-Base interactions energy: -740.824
where: short stacking energy: -302.059
Base-Backbone interact. energy: -0.459
local terms energy: -316.178157
where:
bonds (distance) C4'-P energy: -56.801
bonds (distance) P-C4' energy: -61.453
flat angles C4'-P-C4' energy: -73.681
flat angles P-C4'-P energy: -47.426
tors. eta vs tors. theta energy: -76.817
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: 9, replica: 2
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -932.990376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.990376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.902612 (E_RNA)
where:
Base-Base interactions energy: -661.463
where: short stacking energy: -259.749
Base-Backbone interact. energy: 0.897
local terms energy: -276.336221
where:
bonds (distance) C4'-P energy: -51.090
bonds (distance) P-C4' energy: -57.414
flat angles C4'-P-C4' energy: -66.319
flat angles P-C4'-P energy: -37.280
tors. eta vs tors. theta energy: -64.234
Dist. restrs. and SS energy: 3.912 (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: 3
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -921.229798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.229798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.295607 (E_RNA)
where:
Base-Base interactions energy: -675.210
where: short stacking energy: -280.764
Base-Backbone interact. energy: 1.802
local terms energy: -254.887266
where:
bonds (distance) C4'-P energy: -48.249
bonds (distance) P-C4' energy: -47.324
flat angles C4'-P-C4' energy: -58.966
flat angles P-C4'-P energy: -31.227
tors. eta vs tors. theta energy: -69.122
Dist. restrs. and SS energy: 7.066 (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: 7
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -1340.308971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.308971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.498701 (E_RNA)
where:
Base-Base interactions energy: -948.572
where: short stacking energy: -386.214
Base-Backbone interact. energy: -1.015
local terms energy: -391.911726
where:
bonds (distance) C4'-P energy: -64.946
bonds (distance) P-C4' energy: -73.310
flat angles C4'-P-C4' energy: -79.717
flat angles P-C4'-P energy: -58.212
tors. eta vs tors. theta energy: -115.727
Dist. restrs. and SS energy: 1.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -1315.142780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.142780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.262096 (E_RNA)
where:
Base-Base interactions energy: -923.633
where: short stacking energy: -391.156
Base-Backbone interact. energy: -0.005
local terms energy: -392.624879
where:
bonds (distance) C4'-P energy: -64.331
bonds (distance) P-C4' energy: -70.937
flat angles C4'-P-C4' energy: -83.358
flat angles P-C4'-P energy: -59.912
tors. eta vs tors. theta energy: -114.087
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: 5
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -1225.712897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.712897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.425246 (E_RNA)
where:
Base-Base interactions energy: -871.284
where: short stacking energy: -367.964
Base-Backbone interact. energy: -0.162
local terms energy: -354.979682
where:
bonds (distance) C4'-P energy: -60.317
bonds (distance) P-C4' energy: -65.420
flat angles C4'-P-C4' energy: -73.490
flat angles P-C4'-P energy: -54.925
tors. eta vs tors. theta energy: -100.827
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -1177.613859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.613859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.555334 (E_RNA)
where:
Base-Base interactions energy: -836.588
where: short stacking energy: -342.170
Base-Backbone interact. energy: 1.100
local terms energy: -343.067464
where:
bonds (distance) C4'-P energy: -66.705
bonds (distance) P-C4' energy: -61.224
flat angles C4'-P-C4' energy: -71.284
flat angles P-C4'-P energy: -47.585
tors. eta vs tors. theta energy: -96.269
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -1147.244931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.244931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.342592 (E_RNA)
where:
Base-Base interactions energy: -802.597
where: short stacking energy: -343.671
Base-Backbone interact. energy: -1.000
local terms energy: -344.745795
where:
bonds (distance) C4'-P energy: -68.097
bonds (distance) P-C4' energy: -65.708
flat angles C4'-P-C4' energy: -58.521
flat angles P-C4'-P energy: -50.158
tors. eta vs tors. theta energy: -102.263
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: 6, replica: 10
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -1084.686814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.686814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.016758 (E_RNA)
where:
Base-Base interactions energy: -766.310
where: short stacking energy: -321.134
Base-Backbone interact. energy: -1.387
local terms energy: -317.319974
where:
bonds (distance) C4'-P energy: -54.281
bonds (distance) P-C4' energy: -56.723
flat angles C4'-P-C4' energy: -76.943
flat angles P-C4'-P energy: -40.532
tors. eta vs tors. theta energy: -88.841
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: 7, replica: 8
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -1091.131730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.131730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.095885 (E_RNA)
where:
Base-Base interactions energy: -770.206
where: short stacking energy: -328.967
Base-Backbone interact. energy: -0.818
local terms energy: -321.071231
where:
bonds (distance) C4'-P energy: -59.856
bonds (distance) P-C4' energy: -60.130
flat angles C4'-P-C4' energy: -67.553
flat angles P-C4'-P energy: -45.938
tors. eta vs tors. theta energy: -87.595
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -1022.765878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.765878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.961768 (E_RNA)
where:
Base-Base interactions energy: -721.179
where: short stacking energy: -296.268
Base-Backbone interact. energy: 0.950
local terms energy: -304.732751
where:
bonds (distance) C4'-P energy: -54.163
bonds (distance) P-C4' energy: -64.478
flat angles C4'-P-C4' energy: -57.975
flat angles P-C4'-P energy: -48.266
tors. eta vs tors. theta energy: -79.852
Dist. restrs. and SS energy: 2.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -946.876554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.876554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.720969 (E_RNA)
where:
Base-Base interactions energy: -678.745
where: short stacking energy: -270.592
Base-Backbone interact. energy: 3.721
local terms energy: -272.697490
where:
bonds (distance) C4'-P energy: -46.099
bonds (distance) P-C4' energy: -45.095
flat angles C4'-P-C4' energy: -66.341
flat angles P-C4'-P energy: -44.635
tors. eta vs tors. theta energy: -70.528
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: 10, replica: 2
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -925.349956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.349956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.297950 (E_RNA)
where:
Base-Base interactions energy: -668.016
where: short stacking energy: -262.333
Base-Backbone interact. energy: -1.770
local terms energy: -257.511765
where:
bonds (distance) C4'-P energy: -47.509
bonds (distance) P-C4' energy: -53.147
flat angles C4'-P-C4' energy: -64.490
flat angles P-C4'-P energy: -25.154
tors. eta vs tors. theta energy: -67.212
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: 1, replica: 7
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1346.988661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.988661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.776990 (E_RNA)
where:
Base-Base interactions energy: -946.670
where: short stacking energy: -389.010
Base-Backbone interact. energy: -0.887
local terms energy: -400.219778
where:
bonds (distance) C4'-P energy: -63.909
bonds (distance) P-C4' energy: -76.113
flat angles C4'-P-C4' energy: -82.860
flat angles P-C4'-P energy: -58.515
tors. eta vs tors. theta energy: -118.823
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: 9
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -1326.080915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.080915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.848464 (E_RNA)
where:
Base-Base interactions energy: -937.987
where: short stacking energy: -389.473
Base-Backbone interact. energy: 0.185
local terms energy: -390.045986
where:
bonds (distance) C4'-P energy: -75.019
bonds (distance) P-C4' energy: -60.650
flat angles C4'-P-C4' energy: -76.047
flat angles P-C4'-P energy: -60.661
tors. eta vs tors. theta energy: -117.669
Dist. restrs. and SS energy: 1.768 (S_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: 195
Temperature: 1.000000
Total energy: -1262.657712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.657712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.713988 (E_RNA)
where:
Base-Base interactions energy: -899.852
where: short stacking energy: -367.334
Base-Backbone interact. energy: -1.193
local terms energy: -362.668597
where:
bonds (distance) C4'-P energy: -73.223
bonds (distance) P-C4' energy: -59.946
flat angles C4'-P-C4' energy: -70.749
flat angles P-C4'-P energy: -51.736
tors. eta vs tors. theta energy: -107.014
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: 4, replica: 6
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -1167.954289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.954289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.233918 (E_RNA)
where:
Base-Base interactions energy: -823.908
where: short stacking energy: -345.436
Base-Backbone interact. energy: 0.586
local terms energy: -345.911832
where:
bonds (distance) C4'-P energy: -58.162
bonds (distance) P-C4' energy: -69.687
flat angles C4'-P-C4' energy: -65.405
flat angles P-C4'-P energy: -56.040
tors. eta vs tors. theta energy: -96.617
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -1117.145779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.145779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.923697 (E_RNA)
where:
Base-Base interactions energy: -791.101
where: short stacking energy: -336.483
Base-Backbone interact. energy: 0.683
local terms energy: -328.355640
where:
bonds (distance) C4'-P energy: -61.575
bonds (distance) P-C4' energy: -69.644
flat angles C4'-P-C4' energy: -65.920
flat angles P-C4'-P energy: -37.659
tors. eta vs tors. theta energy: -93.557
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -1100.924386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.924386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.317813 (E_RNA)
where:
Base-Base interactions energy: -765.125
where: short stacking energy: -317.871
Base-Backbone interact. energy: -0.618
local terms energy: -336.574966
where:
bonds (distance) C4'-P energy: -64.109
bonds (distance) P-C4' energy: -57.690
flat angles C4'-P-C4' energy: -69.049
flat angles P-C4'-P energy: -55.975
tors. eta vs tors. theta energy: -89.752
Dist. restrs. and SS energy: 1.393 (S_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: -1061.267178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.267178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.780046 (E_RNA)
where:
Base-Base interactions energy: -745.609
where: short stacking energy: -291.659
Base-Backbone interact. energy: 0.246
local terms energy: -316.417263
where:
bonds (distance) C4'-P energy: -59.397
bonds (distance) P-C4' energy: -68.059
flat angles C4'-P-C4' energy: -62.925
flat angles P-C4'-P energy: -45.433
tors. eta vs tors. theta energy: -80.603
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: 8, replica: 3
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -972.659768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.659768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.692449 (E_RNA)
where:
Base-Base interactions energy: -668.957
where: short stacking energy: -266.950
Base-Backbone interact. energy: -1.437
local terms energy: -307.298836
where:
bonds (distance) C4'-P energy: -58.187
bonds (distance) P-C4' energy: -66.551
flat angles C4'-P-C4' energy: -65.842
flat angles P-C4'-P energy: -40.287
tors. eta vs tors. theta energy: -76.432
Dist. restrs. and SS energy: 5.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -949.487296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.487296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.077586 (E_RNA)
where:
Base-Base interactions energy: -679.085
where: short stacking energy: -269.002
Base-Backbone interact. energy: -0.574
local terms energy: -273.418175
where:
bonds (distance) C4'-P energy: -40.225
bonds (distance) P-C4' energy: -56.840
flat angles C4'-P-C4' energy: -64.975
flat angles P-C4'-P energy: -43.129
tors. eta vs tors. theta energy: -68.249
Dist. restrs. and SS energy: 3.590 (S_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: -963.240888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.240888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.037747 (E_RNA)
where:
Base-Base interactions energy: -693.008
where: short stacking energy: -290.407
Base-Backbone interact. energy: 2.124
local terms energy: -273.153184
where:
bonds (distance) C4'-P energy: -38.903
bonds (distance) P-C4' energy: -59.399
flat angles C4'-P-C4' energy: -66.590
flat angles P-C4'-P energy: -36.610
tors. eta vs tors. theta energy: -71.651
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: 1, replica: 9
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -1320.256779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.256779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.374947 (E_RNA)
where:
Base-Base interactions energy: -921.737
where: short stacking energy: -378.545
Base-Backbone interact. energy: -0.182
local terms energy: -399.455047
where:
bonds (distance) C4'-P energy: -74.706
bonds (distance) P-C4' energy: -74.352
flat angles C4'-P-C4' energy: -83.747
flat angles P-C4'-P energy: -53.561
tors. eta vs tors. theta energy: -113.090
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -1327.435302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.435302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.374616 (E_RNA)
where:
Base-Base interactions energy: -948.995
where: short stacking energy: -377.437
Base-Backbone interact. energy: -1.072
local terms energy: -378.307676
where:
bonds (distance) C4'-P energy: -67.080
bonds (distance) P-C4' energy: -67.171
flat angles C4'-P-C4' energy: -80.229
flat angles P-C4'-P energy: -50.507
tors. eta vs tors. theta energy: -113.320
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: 3, replica: 5
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -1241.569618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.569618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.955192 (E_RNA)
where:
Base-Base interactions energy: -866.059
where: short stacking energy: -363.228
Base-Backbone interact. energy: -0.212
local terms energy: -376.684057
where:
bonds (distance) C4'-P energy: -71.486
bonds (distance) P-C4' energy: -60.978
flat angles C4'-P-C4' energy: -81.236
flat angles P-C4'-P energy: -55.731
tors. eta vs tors. theta energy: -107.253
Dist. restrs. and SS energy: 1.386 (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: 6
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -1161.043414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.043414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.152384 (E_RNA)
where:
Base-Base interactions energy: -836.739
where: short stacking energy: -344.318
Base-Backbone interact. energy: 0.171
local terms energy: -325.584989
where:
bonds (distance) C4'-P energy: -60.615
bonds (distance) P-C4' energy: -61.441
flat angles C4'-P-C4' energy: -67.809
flat angles P-C4'-P energy: -45.175
tors. eta vs tors. theta energy: -90.545
Dist. restrs. and SS energy: 1.109 (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: 1
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -1147.082932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.082932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.635325 (E_RNA)
where:
Base-Base interactions energy: -814.658
where: short stacking energy: -332.612
Base-Backbone interact. energy: -1.181
local terms energy: -331.795555
where:
bonds (distance) C4'-P energy: -58.918
bonds (distance) P-C4' energy: -49.648
flat angles C4'-P-C4' energy: -70.610
flat angles P-C4'-P energy: -54.949
tors. eta vs tors. theta energy: -97.670
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: 8
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -1092.690412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.690412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.693977 (E_RNA)
where:
Base-Base interactions energy: -772.997
where: short stacking energy: -332.317
Base-Backbone interact. energy: -0.616
local terms energy: -320.098530
where:
bonds (distance) C4'-P energy: -49.590
bonds (distance) P-C4' energy: -45.350
flat angles C4'-P-C4' energy: -64.517
flat angles P-C4'-P energy: -54.920
tors. eta vs tors. theta energy: -105.721
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -1047.600447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.600447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.670500 (E_RNA)
where:
Base-Base interactions energy: -737.296
where: short stacking energy: -309.915
Base-Backbone interact. energy: -0.580
local terms energy: -310.794676
where:
bonds (distance) C4'-P energy: -63.014
bonds (distance) P-C4' energy: -65.457
flat angles C4'-P-C4' energy: -70.014
flat angles P-C4'-P energy: -35.392
tors. eta vs tors. theta energy: -76.917
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -961.519805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.519805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.056060 (E_RNA)
where:
Base-Base interactions energy: -689.905
where: short stacking energy: -269.731
Base-Backbone interact. energy: -0.396
local terms energy: -273.754511
where:
bonds (distance) C4'-P energy: -53.726
bonds (distance) P-C4' energy: -55.963
flat angles C4'-P-C4' energy: -52.815
flat angles P-C4'-P energy: -47.886
tors. eta vs tors. theta energy: -63.365
Dist. restrs. and SS energy: 2.536 (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: 2
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -958.320118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.320118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.121155 (E_RNA)
where:
Base-Base interactions energy: -682.646
where: short stacking energy: -258.596
Base-Backbone interact. energy: -2.335
local terms energy: -275.140411
where:
bonds (distance) C4'-P energy: -50.948
bonds (distance) P-C4' energy: -49.879
flat angles C4'-P-C4' energy: -64.031
flat angles P-C4'-P energy: -40.155
tors. eta vs tors. theta energy: -70.128
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: 10, replica: 4
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -931.617318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.617318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.198101 (E_RNA)
where:
Base-Base interactions energy: -660.955
where: short stacking energy: -253.591
Base-Backbone interact. energy: -0.104
local terms energy: -276.139952
where:
bonds (distance) C4'-P energy: -55.857
bonds (distance) P-C4' energy: -58.798
flat angles C4'-P-C4' energy: -59.606
flat angles P-C4'-P energy: -36.283
tors. eta vs tors. theta energy: -65.595
Dist. restrs. and SS energy: 5.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1331.681303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.681303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.812104 (E_RNA)
where:
Base-Base interactions energy: -945.446
where: short stacking energy: -392.263
Base-Backbone interact. energy: -1.723
local terms energy: -386.643481
where:
bonds (distance) C4'-P energy: -75.729
bonds (distance) P-C4' energy: -61.645
flat angles C4'-P-C4' energy: -81.891
flat angles P-C4'-P energy: -52.203
tors. eta vs tors. theta energy: -115.175
Dist. restrs. and SS energy: 2.131 (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: 197
Temperature: 0.950000
Total energy: -1321.620019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.620019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.354471 (E_RNA)
where:
Base-Base interactions energy: -954.705
where: short stacking energy: -381.768
Base-Backbone interact. energy: -0.000
local terms energy: -367.649114
where:
bonds (distance) C4'-P energy: -68.090
bonds (distance) P-C4' energy: -60.350
flat angles C4'-P-C4' energy: -80.380
flat angles P-C4'-P energy: -47.073
tors. eta vs tors. theta energy: -111.756
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: 3, replica: 5
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -1237.167558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.167558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.556071 (E_RNA)
where:
Base-Base interactions energy: -873.286
where: short stacking energy: -381.885
Base-Backbone interact. energy: -0.940
local terms energy: -363.330600
where:
bonds (distance) C4'-P energy: -66.868
bonds (distance) P-C4' energy: -61.782
flat angles C4'-P-C4' energy: -70.941
flat angles P-C4'-P energy: -50.473
tors. eta vs tors. theta energy: -113.268
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -1138.899264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.899264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.398422 (E_RNA)
where:
Base-Base interactions energy: -804.243
where: short stacking energy: -329.177
Base-Backbone interact. energy: -0.760
local terms energy: -334.395520
where:
bonds (distance) C4'-P energy: -62.438
bonds (distance) P-C4' energy: -69.014
flat angles C4'-P-C4' energy: -69.328
flat angles P-C4'-P energy: -47.066
tors. eta vs tors. theta energy: -86.549
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: 1
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -1130.541702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.541702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.603308 (E_RNA)
where:
Base-Base interactions energy: -805.518
where: short stacking energy: -336.674
Base-Backbone interact. energy: -1.177
local terms energy: -324.907750
where:
bonds (distance) C4'-P energy: -53.477
bonds (distance) P-C4' energy: -60.683
flat angles C4'-P-C4' energy: -68.920
flat angles P-C4'-P energy: -47.267
tors. eta vs tors. theta energy: -94.560
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: 6, replica: 8
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -1105.300713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.300713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.996607 (E_RNA)
where:
Base-Base interactions energy: -758.590
where: short stacking energy: -327.257
Base-Backbone interact. energy: -0.159
local terms energy: -347.247728
where:
bonds (distance) C4'-P energy: -66.043
bonds (distance) P-C4' energy: -60.288
flat angles C4'-P-C4' energy: -66.361
flat angles P-C4'-P energy: -57.270
tors. eta vs tors. theta energy: -97.286
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: 7, replica: 10
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -1071.814497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.814497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.729211 (E_RNA)
where:
Base-Base interactions energy: -771.065
where: short stacking energy: -314.780
Base-Backbone interact. energy: 5.403
local terms energy: -308.067472
where:
bonds (distance) C4'-P energy: -62.302
bonds (distance) P-C4' energy: -61.609
flat angles C4'-P-C4' energy: -62.572
flat angles P-C4'-P energy: -41.608
tors. eta vs tors. theta energy: -79.977
Dist. restrs. and SS energy: 1.915 (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: 3
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -961.431930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.431930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.996475 (E_RNA)
where:
Base-Base interactions energy: -692.950
where: short stacking energy: -272.266
Base-Backbone interact. energy: -1.065
local terms energy: -270.980694
where:
bonds (distance) C4'-P energy: -64.103
bonds (distance) P-C4' energy: -57.841
flat angles C4'-P-C4' energy: -53.195
flat angles P-C4'-P energy: -25.501
tors. eta vs tors. theta energy: -70.341
Dist. restrs. and SS energy: 3.565 (S_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: 197
Temperature: 1.300000
Total energy: -990.705831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.705831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.983275 (E_RNA)
where:
Base-Base interactions energy: -701.662
where: short stacking energy: -273.086
Base-Backbone interact. energy: -2.360
local terms energy: -287.961460
where:
bonds (distance) C4'-P energy: -61.892
bonds (distance) P-C4' energy: -51.109
flat angles C4'-P-C4' energy: -57.521
flat angles P-C4'-P energy: -48.964
tors. eta vs tors. theta energy: -68.475
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: 10, replica: 4
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -939.667532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.667532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.580949 (E_RNA)
where:
Base-Base interactions energy: -683.210
where: short stacking energy: -268.224
Base-Backbone interact. energy: -2.334
local terms energy: -259.037723
where:
bonds (distance) C4'-P energy: -47.178
bonds (distance) P-C4' energy: -46.175
flat angles C4'-P-C4' energy: -64.311
flat angles P-C4'-P energy: -40.754
tors. eta vs tors. theta energy: -60.620
Dist. restrs. and SS energy: 4.913 (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: 7
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1352.318098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.318098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.015022 (E_RNA)
where:
Base-Base interactions energy: -974.795
where: short stacking energy: -399.508
Base-Backbone interact. energy: -0.729
local terms energy: -377.490831
where:
bonds (distance) C4'-P energy: -66.212
bonds (distance) P-C4' energy: -67.530
flat angles C4'-P-C4' energy: -78.369
flat angles P-C4'-P energy: -48.693
tors. eta vs tors. theta energy: -116.686
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: 2, replica: 9
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -1288.016405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.016405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.765513 (E_RNA)
where:
Base-Base interactions energy: -917.455
where: short stacking energy: -396.318
Base-Backbone interact. energy: -1.038
local terms energy: -370.327145
where:
bonds (distance) C4'-P energy: -67.253
bonds (distance) P-C4' energy: -60.980
flat angles C4'-P-C4' energy: -77.424
flat angles P-C4'-P energy: -46.301
tors. eta vs tors. theta energy: -118.369
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -1217.924063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.924063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.438741 (E_RNA)
where:
Base-Base interactions energy: -861.942
where: short stacking energy: -350.916
Base-Backbone interact. energy: -0.311
local terms energy: -357.185992
where:
bonds (distance) C4'-P energy: -67.137
bonds (distance) P-C4' energy: -65.201
flat angles C4'-P-C4' energy: -71.728
flat angles P-C4'-P energy: -52.988
tors. eta vs tors. theta energy: -100.132
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: 4, replica: 6
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -1168.790494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.790494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.617113 (E_RNA)
where:
Base-Base interactions energy: -814.290
where: short stacking energy: -353.412
Base-Backbone interact. energy: -0.694
local terms energy: -355.633099
where:
bonds (distance) C4'-P energy: -61.336
bonds (distance) P-C4' energy: -68.966
flat angles C4'-P-C4' energy: -74.709
flat angles P-C4'-P energy: -51.557
tors. eta vs tors. theta energy: -99.066
Dist. restrs. and SS energy: 1.827 (S_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: 198
Temperature: 1.100000
Total energy: -1158.755813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.755813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.331890 (E_RNA)
where:
Base-Base interactions energy: -814.335
where: short stacking energy: -345.917
Base-Backbone interact. energy: 0.607
local terms energy: -345.603605
where:
bonds (distance) C4'-P energy: -66.630
bonds (distance) P-C4' energy: -52.778
flat angles C4'-P-C4' energy: -66.616
flat angles P-C4'-P energy: -60.185
tors. eta vs tors. theta energy: -99.394
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: 8
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -1111.611742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.611742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.207488 (E_RNA)
where:
Base-Base interactions energy: -778.637
where: short stacking energy: -330.009
Base-Backbone interact. energy: -0.463
local terms energy: -333.107292
where:
bonds (distance) C4'-P energy: -54.755
bonds (distance) P-C4' energy: -63.120
flat angles C4'-P-C4' energy: -69.125
flat angles P-C4'-P energy: -51.578
tors. eta vs tors. theta energy: -94.529
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: 10
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -1110.151905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.151905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.994360 (E_RNA)
where:
Base-Base interactions energy: -799.125
where: short stacking energy: -329.052
Base-Backbone interact. energy: -0.256
local terms energy: -311.613581
where:
bonds (distance) C4'-P energy: -58.198
bonds (distance) P-C4' energy: -68.237
flat angles C4'-P-C4' energy: -67.056
flat angles P-C4'-P energy: -34.542
tors. eta vs tors. theta energy: -83.580
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -986.562280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.562280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.055561 (E_RNA)
where:
Base-Base interactions energy: -708.012
where: short stacking energy: -284.527
Base-Backbone interact. energy: 2.835
local terms energy: -285.878516
where:
bonds (distance) C4'-P energy: -59.912
bonds (distance) P-C4' energy: -57.141
flat angles C4'-P-C4' energy: -60.679
flat angles P-C4'-P energy: -36.846
tors. eta vs tors. theta energy: -71.300
Dist. restrs. and SS energy: 4.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -979.982665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.982665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.270730 (E_RNA)
where:
Base-Base interactions energy: -706.681
where: short stacking energy: -280.391
Base-Backbone interact. energy: 1.051
local terms energy: -276.640181
where:
bonds (distance) C4'-P energy: -50.039
bonds (distance) P-C4' energy: -48.817
flat angles C4'-P-C4' energy: -67.267
flat angles P-C4'-P energy: -33.712
tors. eta vs tors. theta energy: -76.806
Dist. restrs. and SS energy: 2.288 (S_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: 198
Temperature: 1.350000
Total energy: -977.602319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.602319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.679803 (E_RNA)
where:
Base-Base interactions energy: -695.244
where: short stacking energy: -287.497
Base-Backbone interact. energy: 1.832
local terms energy: -285.267513
where:
bonds (distance) C4'-P energy: -51.761
bonds (distance) P-C4' energy: -56.604
flat angles C4'-P-C4' energy: -57.597
flat angles P-C4'-P energy: -42.129
tors. eta vs tors. theta energy: -77.177
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: 7
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1352.517251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.517251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.917260 (E_RNA)
where:
Base-Base interactions energy: -971.263
where: short stacking energy: -402.352
Base-Backbone interact. energy: -1.180
local terms energy: -380.474052
where:
bonds (distance) C4'-P energy: -59.476
bonds (distance) P-C4' energy: -67.156
flat angles C4'-P-C4' energy: -82.390
flat angles P-C4'-P energy: -56.134
tors. eta vs tors. theta energy: -115.318
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: 9
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -1312.416546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.416546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.440686 (E_RNA)
where:
Base-Base interactions energy: -922.445
where: short stacking energy: -388.805
Base-Backbone interact. energy: -1.647
local terms energy: -389.348977
where:
bonds (distance) C4'-P energy: -67.477
bonds (distance) P-C4' energy: -72.947
flat angles C4'-P-C4' energy: -74.050
flat angles P-C4'-P energy: -57.059
tors. eta vs tors. theta energy: -117.817
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: 3, replica: 5
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -1257.183586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.183586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.472780 (E_RNA)
where:
Base-Base interactions energy: -883.727
where: short stacking energy: -374.294
Base-Backbone interact. energy: -0.754
local terms energy: -373.991766
where:
bonds (distance) C4'-P energy: -61.912
bonds (distance) P-C4' energy: -70.423
flat angles C4'-P-C4' energy: -74.684
flat angles P-C4'-P energy: -53.219
tors. eta vs tors. theta energy: -113.753
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -1153.641227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.641227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.817174 (E_RNA)
where:
Base-Base interactions energy: -802.201
where: short stacking energy: -350.916
Base-Backbone interact. energy: -0.267
local terms energy: -352.349723
where:
bonds (distance) C4'-P energy: -61.942
bonds (distance) P-C4' energy: -66.572
flat angles C4'-P-C4' energy: -74.852
flat angles P-C4'-P energy: -53.458
tors. eta vs tors. theta energy: -95.526
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: 5, replica: 6
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -1128.242529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.242529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.419949 (E_RNA)
where:
Base-Base interactions energy: -788.045
where: short stacking energy: -321.721
Base-Backbone interact. energy: 0.668
local terms energy: -342.043587
where:
bonds (distance) C4'-P energy: -65.164
bonds (distance) P-C4' energy: -65.051
flat angles C4'-P-C4' energy: -72.302
flat angles P-C4'-P energy: -50.902
tors. eta vs tors. theta energy: -88.624
Dist. restrs. and SS energy: 1.177 (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: 10
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -1134.458420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.458420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.599095 (E_RNA)
where:
Base-Base interactions energy: -813.350
where: short stacking energy: -326.299
Base-Backbone interact. energy: 2.472
local terms energy: -324.720633
where:
bonds (distance) C4'-P energy: -60.667
bonds (distance) P-C4' energy: -59.121
flat angles C4'-P-C4' energy: -66.873
flat angles P-C4'-P energy: -49.975
tors. eta vs tors. theta energy: -88.084
Dist. restrs. and SS energy: 1.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -1072.806502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.806502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.410676 (E_RNA)
where:
Base-Base interactions energy: -782.244
where: short stacking energy: -324.830
Base-Backbone interact. energy: -0.250
local terms energy: -291.916583
where:
bonds (distance) C4'-P energy: -51.885
bonds (distance) P-C4' energy: -47.917
flat angles C4'-P-C4' energy: -66.807
flat angles P-C4'-P energy: -35.572
tors. eta vs tors. theta energy: -89.735
Dist. restrs. and SS energy: 1.604 (S_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: 199
Temperature: 1.250000
Total energy: -1016.702868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.702868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.715412 (E_RNA)
where:
Base-Base interactions energy: -723.279
where: short stacking energy: -293.593
Base-Backbone interact. energy: 0.737
local terms energy: -297.173763
where:
bonds (distance) C4'-P energy: -55.872
bonds (distance) P-C4' energy: -63.071
flat angles C4'-P-C4' energy: -63.256
flat angles P-C4'-P energy: -34.135
tors. eta vs tors. theta energy: -80.840
Dist. restrs. and SS energy: 3.013 (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: 2
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -961.200869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.200869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.547014 (E_RNA)
where:
Base-Base interactions energy: -682.880
where: short stacking energy: -277.507
Base-Backbone interact. energy: 2.943
local terms energy: -282.610099
where:
bonds (distance) C4'-P energy: -60.273
bonds (distance) P-C4' energy: -61.044
flat angles C4'-P-C4' energy: -57.760
flat angles P-C4'-P energy: -37.130
tors. eta vs tors. theta energy: -66.403
Dist. restrs. and SS energy: 1.346 (S_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: 199
Temperature: 1.350000
Total energy: -932.702088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.702088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.421000 (E_RNA)
where:
Base-Base interactions energy: -650.990
where: short stacking energy: -271.133
Base-Backbone interact. energy: 1.519
local terms energy: -292.950702
where:
bonds (distance) C4'-P energy: -55.825
bonds (distance) P-C4' energy: -59.448
flat angles C4'-P-C4' energy: -60.263
flat angles P-C4'-P energy: -45.792
tors. eta vs tors. theta energy: -71.622
Dist. restrs. and SS energy: 9.719 (S_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: 200
Temperature: 0.900000
Total energy: -1350.024274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.024274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.242909 (E_RNA)
where:
Base-Base interactions energy: -950.379
where: short stacking energy: -392.690
Base-Backbone interact. energy: -1.190
local terms energy: -399.673278
where:
bonds (distance) C4'-P energy: -68.276
bonds (distance) P-C4' energy: -70.779
flat angles C4'-P-C4' energy: -79.834
flat angles P-C4'-P energy: -61.823
tors. eta vs tors. theta energy: -118.962
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -1325.958947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.958947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.634864 (E_RNA)
where:
Base-Base interactions energy: -951.157
where: short stacking energy: -378.949
Base-Backbone interact. energy: -2.441
local terms energy: -373.036184
where:
bonds (distance) C4'-P energy: -64.412
bonds (distance) P-C4' energy: -67.764
flat angles C4'-P-C4' energy: -75.993
flat angles P-C4'-P energy: -55.615
tors. eta vs tors. theta energy: -109.252
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: 3, replica: 5
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -1238.735430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.735430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.483623 (E_RNA)
where:
Base-Base interactions energy: -881.726
where: short stacking energy: -366.497
Base-Backbone interact. energy: 1.751
local terms energy: -359.508872
where:
bonds (distance) C4'-P energy: -60.442
bonds (distance) P-C4' energy: -71.820
flat angles C4'-P-C4' energy: -71.079
flat angles P-C4'-P energy: -50.856
tors. eta vs tors. theta energy: -105.311
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: 4, replica: 1
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -1155.405014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.405014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.934799 (E_RNA)
where:
Base-Base interactions energy: -799.210
where: short stacking energy: -343.455
Base-Backbone interact. energy: -1.011
local terms energy: -355.713967
where:
bonds (distance) C4'-P energy: -73.282
bonds (distance) P-C4' energy: -63.178
flat angles C4'-P-C4' energy: -76.765
flat angles P-C4'-P energy: -50.230
tors. eta vs tors. theta energy: -92.259
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: 5, replica: 10
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -1139.425583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.425583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.750057 (E_RNA)
where:
Base-Base interactions energy: -810.475
where: short stacking energy: -328.182
Base-Backbone interact. energy: -0.832
local terms energy: -329.443665
where:
bonds (distance) C4'-P energy: -67.638
bonds (distance) P-C4' energy: -66.089
flat angles C4'-P-C4' energy: -67.551
flat angles P-C4'-P energy: -43.214
tors. eta vs tors. theta energy: -84.951
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: 6, replica: 6
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -1116.222763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.222763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.772370 (E_RNA)
where:
Base-Base interactions energy: -795.312
where: short stacking energy: -334.492
Base-Backbone interact. energy: -3.249
local terms energy: -318.211579
where:
bonds (distance) C4'-P energy: -52.292
bonds (distance) P-C4' energy: -57.602
flat angles C4'-P-C4' energy: -70.967
flat angles P-C4'-P energy: -49.139
tors. eta vs tors. theta energy: -88.211
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: 8
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -1073.664346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.664346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.520656 (E_RNA)
where:
Base-Base interactions energy: -752.481
where: short stacking energy: -318.675
Base-Backbone interact. energy: 0.042
local terms energy: -322.081690
where:
bonds (distance) C4'-P energy: -53.241
bonds (distance) P-C4' energy: -66.887
flat angles C4'-P-C4' energy: -79.964
flat angles P-C4'-P energy: -31.854
tors. eta vs tors. theta energy: -90.136
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -1008.077324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.077324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.427226 (E_RNA)
where:
Base-Base interactions energy: -712.327
where: short stacking energy: -292.330
Base-Backbone interact. energy: -0.533
local terms energy: -296.567384
where:
bonds (distance) C4'-P energy: -61.302
bonds (distance) P-C4' energy: -56.590
flat angles C4'-P-C4' energy: -63.533
flat angles P-C4'-P energy: -40.542
tors. eta vs tors. theta energy: -74.601
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: 9, replica: 2
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -977.069102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.069102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.090862 (E_RNA)
where:
Base-Base interactions energy: -716.537
where: short stacking energy: -295.748
Base-Backbone interact. energy: 0.013
local terms energy: -261.566932
where:
bonds (distance) C4'-P energy: -44.447
bonds (distance) P-C4' energy: -46.869
flat angles C4'-P-C4' energy: -49.886
flat angles P-C4'-P energy: -39.215
tors. eta vs tors. theta energy: -81.149
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: 10, replica: 4
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -947.299386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.299386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.845494 (E_RNA)
where:
Base-Base interactions energy: -690.107
where: short stacking energy: -286.071
Base-Backbone interact. energy: -0.871
local terms energy: -256.866821
where:
bonds (distance) C4'-P energy: -37.013
bonds (distance) P-C4' energy: -56.816
flat angles C4'-P-C4' energy: -68.753
flat angles P-C4'-P energy: -17.537
tors. eta vs tors. theta energy: -76.748
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: 1, replica: 9
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -1348.857997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.857997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.718247 (E_RNA)
where:
Base-Base interactions energy: -953.993
where: short stacking energy: -396.154
Base-Backbone interact. energy: -1.969
local terms energy: -393.755944
where:
bonds (distance) C4'-P energy: -58.114
bonds (distance) P-C4' energy: -75.355
flat angles C4'-P-C4' energy: -83.019
flat angles P-C4'-P energy: -57.630
tors. eta vs tors. theta energy: -119.638
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: 7
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -1325.444249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.444249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.881039 (E_RNA)
where:
Base-Base interactions energy: -957.673
where: short stacking energy: -394.271
Base-Backbone interact. energy: -0.366
local terms energy: -367.841854
where:
bonds (distance) C4'-P energy: -57.202
bonds (distance) P-C4' energy: -69.943
flat angles C4'-P-C4' energy: -72.156
flat angles P-C4'-P energy: -50.981
tors. eta vs tors. theta energy: -117.561
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -1254.009904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.009904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.509933 (E_RNA)
where:
Base-Base interactions energy: -891.806
where: short stacking energy: -382.762
Base-Backbone interact. energy: -0.954
local terms energy: -361.750361
where:
bonds (distance) C4'-P energy: -64.256
bonds (distance) P-C4' energy: -57.067
flat angles C4'-P-C4' energy: -77.509
flat angles P-C4'-P energy: -47.461
tors. eta vs tors. theta energy: -115.457
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -1123.293106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.293106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.664528 (E_RNA)
where:
Base-Base interactions energy: -786.651
where: short stacking energy: -338.855
Base-Backbone interact. energy: -0.211
local terms energy: -336.803330
where:
bonds (distance) C4'-P energy: -58.197
bonds (distance) P-C4' energy: -71.584
flat angles C4'-P-C4' energy: -68.109
flat angles P-C4'-P energy: -45.258
tors. eta vs tors. theta energy: -93.655
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: 201
Temperature: 1.100000
Total energy: -1169.517816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.517816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.830662 (E_RNA)
where:
Base-Base interactions energy: -837.993
where: short stacking energy: -335.918
Base-Backbone interact. energy: 0.034
local terms energy: -331.872354
where:
bonds (distance) C4'-P energy: -61.178
bonds (distance) P-C4' energy: -65.356
flat angles C4'-P-C4' energy: -71.094
flat angles P-C4'-P energy: -49.176
tors. eta vs tors. theta energy: -85.069
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: 6, replica: 8
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -1100.754952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.754952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.457489 (E_RNA)
where:
Base-Base interactions energy: -764.311
where: short stacking energy: -312.150
Base-Backbone interact. energy: -0.310
local terms energy: -338.917817
where:
bonds (distance) C4'-P energy: -61.305
bonds (distance) P-C4' energy: -62.755
flat angles C4'-P-C4' energy: -74.970
flat angles P-C4'-P energy: -48.639
tors. eta vs tors. theta energy: -91.249
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -1075.853768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.853768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.980626 (E_RNA)
where:
Base-Base interactions energy: -752.889
where: short stacking energy: -311.835
Base-Backbone interact. energy: -1.454
local terms energy: -322.637237
where:
bonds (distance) C4'-P energy: -66.552
bonds (distance) P-C4' energy: -54.368
flat angles C4'-P-C4' energy: -70.272
flat angles P-C4'-P energy: -40.900
tors. eta vs tors. theta energy: -90.545
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -1015.859089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.859089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.856506 (E_RNA)
where:
Base-Base interactions energy: -722.553
where: short stacking energy: -282.386
Base-Backbone interact. energy: -0.865
local terms energy: -293.438061
where:
bonds (distance) C4'-P energy: -44.738
bonds (distance) P-C4' energy: -65.447
flat angles C4'-P-C4' energy: -64.635
flat angles P-C4'-P energy: -42.801
tors. eta vs tors. theta energy: -75.818
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: 9, replica: 2
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -966.927350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.927350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.069774 (E_RNA)
where:
Base-Base interactions energy: -687.205
where: short stacking energy: -282.962
Base-Backbone interact. energy: 0.859
local terms energy: -281.723752
where:
bonds (distance) C4'-P energy: -44.849
bonds (distance) P-C4' energy: -63.424
flat angles C4'-P-C4' energy: -57.911
flat angles P-C4'-P energy: -40.618
tors. eta vs tors. theta energy: -74.921
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -943.336438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.336438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.183815 (E_RNA)
where:
Base-Base interactions energy: -669.040
where: short stacking energy: -273.343
Base-Backbone interact. energy: 2.616
local terms energy: -283.759984
where:
bonds (distance) C4'-P energy: -59.635
bonds (distance) P-C4' energy: -40.577
flat angles C4'-P-C4' energy: -63.961
flat angles P-C4'-P energy: -47.028
tors. eta vs tors. theta energy: -72.559
Dist. restrs. and SS energy: 6.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1352.653221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.653221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.657029 (E_RNA)
where:
Base-Base interactions energy: -957.561
where: short stacking energy: -388.515
Base-Backbone interact. energy: -1.212
local terms energy: -394.884485
where:
bonds (distance) C4'-P energy: -69.397
bonds (distance) P-C4' energy: -76.557
flat angles C4'-P-C4' energy: -77.852
flat angles P-C4'-P energy: -58.376
tors. eta vs tors. theta energy: -112.702
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -1308.166004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.166004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.679054 (E_RNA)
where:
Base-Base interactions energy: -935.370
where: short stacking energy: -391.155
Base-Backbone interact. energy: -0.750
local terms energy: -373.559372
where:
bonds (distance) C4'-P energy: -63.253
bonds (distance) P-C4' energy: -64.053
flat angles C4'-P-C4' energy: -74.275
flat angles P-C4'-P energy: -56.170
tors. eta vs tors. theta energy: -115.808
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -1231.235477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.235477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.851427 (E_RNA)
where:
Base-Base interactions energy: -872.734
where: short stacking energy: -372.423
Base-Backbone interact. energy: -1.513
local terms energy: -357.603854
where:
bonds (distance) C4'-P energy: -66.013
bonds (distance) P-C4' energy: -66.968
flat angles C4'-P-C4' energy: -67.075
flat angles P-C4'-P energy: -49.419
tors. eta vs tors. theta energy: -108.129
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: 1
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -1121.020623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.020623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.016474 (E_RNA)
where:
Base-Base interactions energy: -771.245
where: short stacking energy: -333.742
Base-Backbone interact. energy: -0.083
local terms energy: -350.688638
where:
bonds (distance) C4'-P energy: -72.840
bonds (distance) P-C4' energy: -65.834
flat angles C4'-P-C4' energy: -72.978
flat angles P-C4'-P energy: -51.103
tors. eta vs tors. theta energy: -87.933
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: 10
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -1141.163147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.163147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.814221 (E_RNA)
where:
Base-Base interactions energy: -824.936
where: short stacking energy: -345.812
Base-Backbone interact. energy: -0.408
local terms energy: -316.469550
where:
bonds (distance) C4'-P energy: -61.582
bonds (distance) P-C4' energy: -54.254
flat angles C4'-P-C4' energy: -61.544
flat angles P-C4'-P energy: -50.857
tors. eta vs tors. theta energy: -88.232
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: 6, replica: 8
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -1090.937222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.937222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.851772 (E_RNA)
where:
Base-Base interactions energy: -783.659
where: short stacking energy: -326.950
Base-Backbone interact. energy: -0.363
local terms energy: -308.829896
where:
bonds (distance) C4'-P energy: -52.304
bonds (distance) P-C4' energy: -58.537
flat angles C4'-P-C4' energy: -64.365
flat angles P-C4'-P energy: -42.264
tors. eta vs tors. theta energy: -91.361
Dist. restrs. and SS energy: 1.915 (S_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: 202
Temperature: 1.200000
Total energy: -1074.883671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.883671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.827993 (E_RNA)
where:
Base-Base interactions energy: -757.702
where: short stacking energy: -322.204
Base-Backbone interact. energy: -0.788
local terms energy: -317.337667
where:
bonds (distance) C4'-P energy: -51.140
bonds (distance) P-C4' energy: -57.688
flat angles C4'-P-C4' energy: -76.288
flat angles P-C4'-P energy: -50.220
tors. eta vs tors. theta energy: -82.001
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: 8, replica: 3
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -973.270132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.270132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.801645 (E_RNA)
where:
Base-Base interactions energy: -707.721
where: short stacking energy: -299.659
Base-Backbone interact. energy: 1.927
local terms energy: -269.007432
where:
bonds (distance) C4'-P energy: -47.461
bonds (distance) P-C4' energy: -43.269
flat angles C4'-P-C4' energy: -61.535
flat angles P-C4'-P energy: -36.829
tors. eta vs tors. theta energy: -79.915
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: 9, replica: 4
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -945.884481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.884481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.046935 (E_RNA)
where:
Base-Base interactions energy: -689.688
where: short stacking energy: -278.222
Base-Backbone interact. energy: 1.215
local terms energy: -258.574449
where:
bonds (distance) C4'-P energy: -48.256
bonds (distance) P-C4' energy: -49.884
flat angles C4'-P-C4' energy: -56.284
flat angles P-C4'-P energy: -33.072
tors. eta vs tors. theta energy: -71.078
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -912.019988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.019988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.333835 (E_RNA)
where:
Base-Base interactions energy: -658.853
where: short stacking energy: -255.486
Base-Backbone interact. energy: -0.940
local terms energy: -254.541555
where:
bonds (distance) C4'-P energy: -46.821
bonds (distance) P-C4' energy: -62.960
flat angles C4'-P-C4' energy: -43.941
flat angles P-C4'-P energy: -37.945
tors. eta vs tors. theta energy: -62.874
Dist. restrs. and SS energy: 2.314 (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: 7
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -1327.025177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.025177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.761164 (E_RNA)
where:
Base-Base interactions energy: -938.508
where: short stacking energy: -381.571
Base-Backbone interact. energy: -1.556
local terms energy: -388.696802
where:
bonds (distance) C4'-P energy: -68.835
bonds (distance) P-C4' energy: -73.421
flat angles C4'-P-C4' energy: -67.807
flat angles P-C4'-P energy: -59.410
tors. eta vs tors. theta energy: -119.224
Dist. restrs. and SS energy: 1.736 (S_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: 203
Temperature: 0.950000
Total energy: -1328.762939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.762939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.433698 (E_RNA)
where:
Base-Base interactions energy: -943.434
where: short stacking energy: -392.426
Base-Backbone interact. energy: -1.047
local terms energy: -384.953373
where:
bonds (distance) C4'-P energy: -70.160
bonds (distance) P-C4' energy: -67.899
flat angles C4'-P-C4' energy: -80.956
flat angles P-C4'-P energy: -51.916
tors. eta vs tors. theta energy: -114.023
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: 3, replica: 5
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -1255.674170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.674170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.585235 (E_RNA)
where:
Base-Base interactions energy: -875.089
where: short stacking energy: -375.811
Base-Backbone interact. energy: -0.741
local terms energy: -380.755426
where:
bonds (distance) C4'-P energy: -61.029
bonds (distance) P-C4' energy: -70.573
flat angles C4'-P-C4' energy: -76.551
flat angles P-C4'-P energy: -56.730
tors. eta vs tors. theta energy: -115.872
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -1138.526678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.526678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.208620 (E_RNA)
where:
Base-Base interactions energy: -807.010
where: short stacking energy: -319.444
Base-Backbone interact. energy: -0.324
local terms energy: -331.874455
where:
bonds (distance) C4'-P energy: -66.240
bonds (distance) P-C4' energy: -61.362
flat angles C4'-P-C4' energy: -66.984
flat angles P-C4'-P energy: -47.371
tors. eta vs tors. theta energy: -89.918
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: 5, replica: 1
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -1107.442190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.442190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.136329 (E_RNA)
where:
Base-Base interactions energy: -780.592
where: short stacking energy: -326.435
Base-Backbone interact. energy: -1.954
local terms energy: -325.590408
where:
bonds (distance) C4'-P energy: -63.818
bonds (distance) P-C4' energy: -54.552
flat angles C4'-P-C4' energy: -66.257
flat angles P-C4'-P energy: -45.857
tors. eta vs tors. theta energy: -95.106
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -1094.381521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.381521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.081145 (E_RNA)
where:
Base-Base interactions energy: -779.511
where: short stacking energy: -326.226
Base-Backbone interact. energy: -1.057
local terms energy: -314.513156
where:
bonds (distance) C4'-P energy: -60.342
bonds (distance) P-C4' energy: -49.302
flat angles C4'-P-C4' energy: -68.320
flat angles P-C4'-P energy: -42.551
tors. eta vs tors. theta energy: -93.999
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: 7, replica: 8
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -1064.725797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.725797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.825889 (E_RNA)
where:
Base-Base interactions energy: -735.577
where: short stacking energy: -307.068
Base-Backbone interact. energy: 0.050
local terms energy: -330.298922
where:
bonds (distance) C4'-P energy: -61.411
bonds (distance) P-C4' energy: -66.916
flat angles C4'-P-C4' energy: -62.718
flat angles P-C4'-P energy: -55.917
tors. eta vs tors. theta energy: -83.336
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: 8, replica: 4
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -978.748247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.748247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.008193 (E_RNA)
where:
Base-Base interactions energy: -700.054
where: short stacking energy: -289.475
Base-Backbone interact. energy: -1.362
local terms energy: -281.592954
where:
bonds (distance) C4'-P energy: -46.932
bonds (distance) P-C4' energy: -56.710
flat angles C4'-P-C4' energy: -62.197
flat angles P-C4'-P energy: -42.714
tors. eta vs tors. theta energy: -73.039
Dist. restrs. and SS energy: 4.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -988.299051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.299051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.649237 (E_RNA)
where:
Base-Base interactions energy: -708.293
where: short stacking energy: -289.632
Base-Backbone interact. energy: 1.317
local terms energy: -283.672472
where:
bonds (distance) C4'-P energy: -54.326
bonds (distance) P-C4' energy: -58.511
flat angles C4'-P-C4' energy: -65.874
flat angles P-C4'-P energy: -28.125
tors. eta vs tors. theta energy: -76.837
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -934.972186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.972186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.978099 (E_RNA)
where:
Base-Base interactions energy: -671.955
where: short stacking energy: -266.904
Base-Backbone interact. energy: 0.318
local terms energy: -268.341474
where:
bonds (distance) C4'-P energy: -34.292
bonds (distance) P-C4' energy: -57.032
flat angles C4'-P-C4' energy: -60.733
flat angles P-C4'-P energy: -35.023
tors. eta vs tors. theta energy: -81.261
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: 9
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1349.053162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.053162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.809440 (E_RNA)
where:
Base-Base interactions energy: -948.421
where: short stacking energy: -385.580
Base-Backbone interact. energy: -1.014
local terms energy: -400.373696
where:
bonds (distance) C4'-P energy: -71.458
bonds (distance) P-C4' energy: -72.845
flat angles C4'-P-C4' energy: -84.795
flat angles P-C4'-P energy: -49.854
tors. eta vs tors. theta energy: -121.423
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: 2, replica: 7
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -1314.426459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.426459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.103500 (E_RNA)
where:
Base-Base interactions energy: -938.931
where: short stacking energy: -388.050
Base-Backbone interact. energy: 1.629
local terms energy: -378.801792
where:
bonds (distance) C4'-P energy: -66.692
bonds (distance) P-C4' energy: -61.776
flat angles C4'-P-C4' energy: -79.832
flat angles P-C4'-P energy: -57.960
tors. eta vs tors. theta energy: -112.542
Dist. restrs. and SS energy: 1.677 (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: 5
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -1259.248658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.248658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.767708 (E_RNA)
where:
Base-Base interactions energy: -895.736
where: short stacking energy: -368.335
Base-Backbone interact. energy: -1.283
local terms energy: -362.748763
where:
bonds (distance) C4'-P energy: -62.296
bonds (distance) P-C4' energy: -61.163
flat angles C4'-P-C4' energy: -78.424
flat angles P-C4'-P energy: -57.088
tors. eta vs tors. theta energy: -103.777
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: 4, replica: 10
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -1183.838620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.838620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.205133 (E_RNA)
where:
Base-Base interactions energy: -850.220
where: short stacking energy: -346.313
Base-Backbone interact. energy: -0.622
local terms energy: -334.362720
where:
bonds (distance) C4'-P energy: -73.537
bonds (distance) P-C4' energy: -57.467
flat angles C4'-P-C4' energy: -64.432
flat angles P-C4'-P energy: -51.562
tors. eta vs tors. theta energy: -87.364
Dist. restrs. and SS energy: 1.367 (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: 6
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -1123.242674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.242674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.782018 (E_RNA)
where:
Base-Base interactions energy: -782.187
where: short stacking energy: -335.783
Base-Backbone interact. energy: -1.921
local terms energy: -340.673704
where:
bonds (distance) C4'-P energy: -58.548
bonds (distance) P-C4' energy: -67.584
flat angles C4'-P-C4' energy: -75.402
flat angles P-C4'-P energy: -41.754
tors. eta vs tors. theta energy: -97.386
Dist. restrs. and SS energy: 1.539 (S_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: 204
Temperature: 1.150000
Total energy: -1103.918795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.918795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.875315 (E_RNA)
where:
Base-Base interactions energy: -777.389
where: short stacking energy: -326.279
Base-Backbone interact. energy: -2.243
local terms energy: -325.242996
where:
bonds (distance) C4'-P energy: -60.000
bonds (distance) P-C4' energy: -50.509
flat angles C4'-P-C4' energy: -76.452
flat angles P-C4'-P energy: -42.310
tors. eta vs tors. theta energy: -95.971
Dist. restrs. and SS energy: 0.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -1113.096150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.096150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.189321 (E_RNA)
where:
Base-Base interactions energy: -779.585
where: short stacking energy: -331.248
Base-Backbone interact. energy: -0.849
local terms energy: -333.754796
where:
bonds (distance) C4'-P energy: -62.822
bonds (distance) P-C4' energy: -68.425
flat angles C4'-P-C4' energy: -65.134
flat angles P-C4'-P energy: -39.350
tors. eta vs tors. theta energy: -98.023
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -988.185066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.185066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.484836 (E_RNA)
where:
Base-Base interactions energy: -705.652
where: short stacking energy: -281.257
Base-Backbone interact. energy: -0.642
local terms energy: -283.190897
where:
bonds (distance) C4'-P energy: -57.742
bonds (distance) P-C4' energy: -54.998
flat angles C4'-P-C4' energy: -49.189
flat angles P-C4'-P energy: -46.393
tors. eta vs tors. theta energy: -74.869
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -968.411009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.411009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.126874 (E_RNA)
where:
Base-Base interactions energy: -680.739
where: short stacking energy: -266.205
Base-Backbone interact. energy: 5.367
local terms energy: -298.754568
where:
bonds (distance) C4'-P energy: -59.391
bonds (distance) P-C4' energy: -62.100
flat angles C4'-P-C4' energy: -64.010
flat angles P-C4'-P energy: -44.332
tors. eta vs tors. theta energy: -68.921
Dist. restrs. and SS energy: 5.716 (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: 2
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -916.120888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.120888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.598473 (E_RNA)
where:
Base-Base interactions energy: -636.373
where: short stacking energy: -252.302
Base-Backbone interact. energy: 0.117
local terms energy: -281.341671
where:
bonds (distance) C4'-P energy: -55.255
bonds (distance) P-C4' energy: -68.010
flat angles C4'-P-C4' energy: -51.628
flat angles P-C4'-P energy: -47.430
tors. eta vs tors. theta energy: -59.018
Dist. restrs. and SS energy: 1.478 (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: 9
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1347.509326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.509326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.821747 (E_RNA)
where:
Base-Base interactions energy: -961.713
where: short stacking energy: -405.562
Base-Backbone interact. energy: -0.812
local terms energy: -385.296824
where:
bonds (distance) C4'-P energy: -55.275
bonds (distance) P-C4' energy: -69.907
flat angles C4'-P-C4' energy: -81.786
flat angles P-C4'-P energy: -60.704
tors. eta vs tors. theta energy: -117.625
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -1292.454196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.454196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.315800 (E_RNA)
where:
Base-Base interactions energy: -919.092
where: short stacking energy: -372.236
Base-Backbone interact. energy: -1.064
local terms energy: -373.159321
where:
bonds (distance) C4'-P energy: -70.879
bonds (distance) P-C4' energy: -62.171
flat angles C4'-P-C4' energy: -86.022
flat angles P-C4'-P energy: -48.154
tors. eta vs tors. theta energy: -105.933
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: 5
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -1249.623453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.623453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.906463 (E_RNA)
where:
Base-Base interactions energy: -901.983
where: short stacking energy: -378.451
Base-Backbone interact. energy: 0.010
local terms energy: -347.933884
where:
bonds (distance) C4'-P energy: -50.163
bonds (distance) P-C4' energy: -64.487
flat angles C4'-P-C4' energy: -73.151
flat angles P-C4'-P energy: -50.744
tors. eta vs tors. theta energy: -109.388
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -1189.034216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.034216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.069173 (E_RNA)
where:
Base-Base interactions energy: -847.461
where: short stacking energy: -341.499
Base-Backbone interact. energy: -0.883
local terms energy: -341.724985
where:
bonds (distance) C4'-P energy: -59.475
bonds (distance) P-C4' energy: -66.137
flat angles C4'-P-C4' energy: -71.470
flat angles P-C4'-P energy: -51.884
tors. eta vs tors. theta energy: -92.758
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -1159.490838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.490838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.174726 (E_RNA)
where:
Base-Base interactions energy: -804.752
where: short stacking energy: -340.322
Base-Backbone interact. energy: -1.531
local terms energy: -353.891072
where:
bonds (distance) C4'-P energy: -70.920
bonds (distance) P-C4' energy: -68.590
flat angles C4'-P-C4' energy: -67.808
flat angles P-C4'-P energy: -54.846
tors. eta vs tors. theta energy: -91.727
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: 8
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -1121.157224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.157224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.385244 (E_RNA)
where:
Base-Base interactions energy: -781.616
where: short stacking energy: -324.341
Base-Backbone interact. energy: 0.799
local terms energy: -341.568387
where:
bonds (distance) C4'-P energy: -55.804
bonds (distance) P-C4' energy: -66.501
flat angles C4'-P-C4' energy: -79.242
flat angles P-C4'-P energy: -52.301
tors. eta vs tors. theta energy: -87.721
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -1062.644972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.644972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.964802 (E_RNA)
where:
Base-Base interactions energy: -749.185
where: short stacking energy: -315.916
Base-Backbone interact. energy: -3.033
local terms energy: -311.747101
where:
bonds (distance) C4'-P energy: -54.742
bonds (distance) P-C4' energy: -65.345
flat angles C4'-P-C4' energy: -67.852
flat angles P-C4'-P energy: -34.817
tors. eta vs tors. theta energy: -88.991
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: 8, replica: 4
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -1000.064409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.064409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.455106 (E_RNA)
where:
Base-Base interactions energy: -714.373
where: short stacking energy: -287.624
Base-Backbone interact. energy: 5.755
local terms energy: -292.836889
where:
bonds (distance) C4'-P energy: -49.109
bonds (distance) P-C4' energy: -61.832
flat angles C4'-P-C4' energy: -74.094
flat angles P-C4'-P energy: -42.421
tors. eta vs tors. theta energy: -65.380
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -995.516464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.516464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.218971 (E_RNA)
where:
Base-Base interactions energy: -708.115
where: short stacking energy: -300.377
Base-Backbone interact. energy: -0.769
local terms energy: -292.334293
where:
bonds (distance) C4'-P energy: -61.416
bonds (distance) P-C4' energy: -57.671
flat angles C4'-P-C4' energy: -62.317
flat angles P-C4'-P energy: -31.264
tors. eta vs tors. theta energy: -79.665
Dist. restrs. and SS energy: 5.703 (S_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: 205
Temperature: 1.350000
Total energy: -942.083942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.083942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.155680 (E_RNA)
where:
Base-Base interactions energy: -674.171
where: short stacking energy: -260.357
Base-Backbone interact. energy: -0.401
local terms energy: -268.584050
where:
bonds (distance) C4'-P energy: -62.880
bonds (distance) P-C4' energy: -46.750
flat angles C4'-P-C4' energy: -58.854
flat angles P-C4'-P energy: -32.809
tors. eta vs tors. theta energy: -67.291
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -1350.509877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.509877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.852029 (E_RNA)
where:
Base-Base interactions energy: -952.889
where: short stacking energy: -398.221
Base-Backbone interact. energy: -2.809
local terms energy: -395.154355
where:
bonds (distance) C4'-P energy: -68.983
bonds (distance) P-C4' energy: -72.065
flat angles C4'-P-C4' energy: -76.270
flat angles P-C4'-P energy: -52.469
tors. eta vs tors. theta energy: -125.368
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -1290.998413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.998413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.478461 (E_RNA)
where:
Base-Base interactions energy: -923.876
where: short stacking energy: -382.243
Base-Backbone interact. energy: -0.751
local terms energy: -366.851676
where:
bonds (distance) C4'-P energy: -64.172
bonds (distance) P-C4' energy: -64.536
flat angles C4'-P-C4' energy: -74.263
flat angles P-C4'-P energy: -58.871
tors. eta vs tors. theta energy: -105.010
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: 3, replica: 5
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -1259.939893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.939893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.305151 (E_RNA)
where:
Base-Base interactions energy: -879.537
where: short stacking energy: -373.660
Base-Backbone interact. energy: 0.088
local terms energy: -380.855512
where:
bonds (distance) C4'-P energy: -70.594
bonds (distance) P-C4' energy: -63.850
flat angles C4'-P-C4' energy: -76.014
flat angles P-C4'-P energy: -54.298
tors. eta vs tors. theta energy: -116.099
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: 10
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -1188.358389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.358389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.910944 (E_RNA)
where:
Base-Base interactions energy: -845.356
where: short stacking energy: -349.237
Base-Backbone interact. energy: -2.006
local terms energy: -341.549619
where:
bonds (distance) C4'-P energy: -58.131
bonds (distance) P-C4' energy: -68.109
flat angles C4'-P-C4' energy: -71.651
flat angles P-C4'-P energy: -44.852
tors. eta vs tors. theta energy: -98.807
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: 8
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -1132.176986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.176986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.317203 (E_RNA)
where:
Base-Base interactions energy: -781.925
where: short stacking energy: -330.536
Base-Backbone interact. energy: 0.380
local terms energy: -351.772533
where:
bonds (distance) C4'-P energy: -61.810
bonds (distance) P-C4' energy: -66.999
flat angles C4'-P-C4' energy: -78.900
flat angles P-C4'-P energy: -47.609
tors. eta vs tors. theta energy: -96.454
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: 6, replica: 6
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -1097.404753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.404753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.087736 (E_RNA)
where:
Base-Base interactions energy: -760.309
where: short stacking energy: -313.505
Base-Backbone interact. energy: -1.024
local terms energy: -336.755134
where:
bonds (distance) C4'-P energy: -72.409
bonds (distance) P-C4' energy: -52.832
flat angles C4'-P-C4' energy: -68.216
flat angles P-C4'-P energy: -52.500
tors. eta vs tors. theta energy: -90.797
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: 7, replica: 1
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -1081.351408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.351408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.459207 (E_RNA)
where:
Base-Base interactions energy: -767.398
where: short stacking energy: -327.392
Base-Backbone interact. energy: -0.384
local terms energy: -314.677143
where:
bonds (distance) C4'-P energy: -52.118
bonds (distance) P-C4' energy: -49.683
flat angles C4'-P-C4' energy: -69.062
flat angles P-C4'-P energy: -50.228
tors. eta vs tors. theta energy: -93.586
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: 8, replica: 4
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -986.711422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.711422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.071707 (E_RNA)
where:
Base-Base interactions energy: -713.438
where: short stacking energy: -296.375
Base-Backbone interact. energy: 0.893
local terms energy: -276.526289
where:
bonds (distance) C4'-P energy: -49.171
bonds (distance) P-C4' energy: -44.745
flat angles C4'-P-C4' energy: -64.394
flat angles P-C4'-P energy: -39.634
tors. eta vs tors. theta energy: -78.583
Dist. restrs. and SS energy: 2.360 (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: 3
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -985.044344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.044344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.668230 (E_RNA)
where:
Base-Base interactions energy: -694.207
where: short stacking energy: -282.900
Base-Backbone interact. energy: 0.688
local terms energy: -293.149216
where:
bonds (distance) C4'-P energy: -52.061
bonds (distance) P-C4' energy: -59.554
flat angles C4'-P-C4' energy: -58.967
flat angles P-C4'-P energy: -43.339
tors. eta vs tors. theta energy: -79.228
Dist. restrs. and SS energy: 1.624 (S_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: 206
Temperature: 1.350000
Total energy: -939.439714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.439714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.830702 (E_RNA)
where:
Base-Base interactions energy: -653.959
where: short stacking energy: -284.135
Base-Backbone interact. energy: 8.096
local terms energy: -297.967836
where:
bonds (distance) C4'-P energy: -46.036
bonds (distance) P-C4' energy: -61.220
flat angles C4'-P-C4' energy: -66.437
flat angles P-C4'-P energy: -50.140
tors. eta vs tors. theta energy: -74.135
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: 1, replica: 9
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1335.577454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.577454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.306803 (E_RNA)
where:
Base-Base interactions energy: -954.155
where: short stacking energy: -396.401
Base-Backbone interact. energy: -0.999
local terms energy: -381.152759
where:
bonds (distance) C4'-P energy: -66.553
bonds (distance) P-C4' energy: -67.426
flat angles C4'-P-C4' energy: -74.996
flat angles P-C4'-P energy: -52.499
tors. eta vs tors. theta energy: -119.678
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: 2, replica: 7
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -1295.108253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.108253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.464936 (E_RNA)
where:
Base-Base interactions energy: -929.124
where: short stacking energy: -380.033
Base-Backbone interact. energy: 0.103
local terms energy: -366.443319
where:
bonds (distance) C4'-P energy: -61.324
bonds (distance) P-C4' energy: -69.093
flat angles C4'-P-C4' energy: -80.999
flat angles P-C4'-P energy: -51.327
tors. eta vs tors. theta energy: -103.700
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: 3, replica: 5
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -1268.724666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.724666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.159501 (E_RNA)
where:
Base-Base interactions energy: -893.323
where: short stacking energy: -381.309
Base-Backbone interact. energy: 0.458
local terms energy: -376.293730
where:
bonds (distance) C4'-P energy: -62.753
bonds (distance) P-C4' energy: -64.352
flat angles C4'-P-C4' energy: -74.883
flat angles P-C4'-P energy: -64.814
tors. eta vs tors. theta energy: -109.491
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -1204.760611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.760611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.223258 (E_RNA)
where:
Base-Base interactions energy: -856.857
where: short stacking energy: -334.351
Base-Backbone interact. energy: -0.751
local terms energy: -348.615578
where:
bonds (distance) C4'-P energy: -66.151
bonds (distance) P-C4' energy: -56.625
flat angles C4'-P-C4' energy: -70.592
flat angles P-C4'-P energy: -54.306
tors. eta vs tors. theta energy: -100.942
Dist. restrs. and SS energy: 1.463 (S_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: 207
Temperature: 1.100000
Total energy: -1135.794441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.794441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.510795 (E_RNA)
where:
Base-Base interactions energy: -785.314
where: short stacking energy: -328.816
Base-Backbone interact. energy: -0.055
local terms energy: -352.141985
where:
bonds (distance) C4'-P energy: -60.973
bonds (distance) P-C4' energy: -69.262
flat angles C4'-P-C4' energy: -71.999
flat angles P-C4'-P energy: -51.721
tors. eta vs tors. theta energy: -98.187
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -1097.728795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.728795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.387754 (E_RNA)
where:
Base-Base interactions energy: -764.863
where: short stacking energy: -320.216
Base-Backbone interact. energy: 0.528
local terms energy: -334.546684
where:
bonds (distance) C4'-P energy: -65.446
bonds (distance) P-C4' energy: -70.166
flat angles C4'-P-C4' energy: -65.702
flat angles P-C4'-P energy: -49.158
tors. eta vs tors. theta energy: -84.076
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -1064.771729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.771729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.714884 (E_RNA)
where:
Base-Base interactions energy: -728.422
where: short stacking energy: -307.614
Base-Backbone interact. energy: -1.155
local terms energy: -336.138106
where:
bonds (distance) C4'-P energy: -68.594
bonds (distance) P-C4' energy: -69.525
flat angles C4'-P-C4' energy: -66.434
flat angles P-C4'-P energy: -49.418
tors. eta vs tors. theta energy: -82.167
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -1021.706705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.706705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.442788 (E_RNA)
where:
Base-Base interactions energy: -736.247
where: short stacking energy: -297.046
Base-Backbone interact. energy: -0.980
local terms energy: -286.215749
where:
bonds (distance) C4'-P energy: -59.305
bonds (distance) P-C4' energy: -58.805
flat angles C4'-P-C4' energy: -67.421
flat angles P-C4'-P energy: -34.680
tors. eta vs tors. theta energy: -66.004
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -971.617528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.617528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.762102 (E_RNA)
where:
Base-Base interactions energy: -693.102
where: short stacking energy: -279.097
Base-Backbone interact. energy: 2.770
local terms energy: -282.430123
where:
bonds (distance) C4'-P energy: -49.559
bonds (distance) P-C4' energy: -51.060
flat angles C4'-P-C4' energy: -61.113
flat angles P-C4'-P energy: -50.091
tors. eta vs tors. theta energy: -70.606
Dist. restrs. and SS energy: 1.145 (S_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: 207
Temperature: 1.350000
Total energy: -979.072220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.072220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.161445 (E_RNA)
where:
Base-Base interactions energy: -696.937
where: short stacking energy: -281.814
Base-Backbone interact. energy: -0.911
local terms energy: -283.313068
where:
bonds (distance) C4'-P energy: -55.309
bonds (distance) P-C4' energy: -57.905
flat angles C4'-P-C4' energy: -62.136
flat angles P-C4'-P energy: -38.181
tors. eta vs tors. theta energy: -69.782
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -1325.292701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.292701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.950287 (E_RNA)
where:
Base-Base interactions energy: -948.251
where: short stacking energy: -370.515
Base-Backbone interact. energy: -1.423
local terms energy: -376.276396
where:
bonds (distance) C4'-P energy: -63.998
bonds (distance) P-C4' energy: -74.665
flat angles C4'-P-C4' energy: -76.194
flat angles P-C4'-P energy: -52.068
tors. eta vs tors. theta energy: -109.351
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: 2, replica: 9
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -1317.916703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.916703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.384313 (E_RNA)
where:
Base-Base interactions energy: -947.075
where: short stacking energy: -400.352
Base-Backbone interact. energy: -0.628
local terms energy: -370.681135
where:
bonds (distance) C4'-P energy: -63.331
bonds (distance) P-C4' energy: -61.506
flat angles C4'-P-C4' energy: -77.751
flat angles P-C4'-P energy: -48.507
tors. eta vs tors. theta energy: -119.585
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: 5
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -1247.827327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.827327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.283398 (E_RNA)
where:
Base-Base interactions energy: -884.437
where: short stacking energy: -378.748
Base-Backbone interact. energy: -0.680
local terms energy: -364.166550
where:
bonds (distance) C4'-P energy: -59.546
bonds (distance) P-C4' energy: -64.669
flat angles C4'-P-C4' energy: -78.333
flat angles P-C4'-P energy: -53.485
tors. eta vs tors. theta energy: -108.135
Dist. restrs. and SS energy: 1.456 (S_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: 208
Temperature: 1.050000
Total energy: -1221.652309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.652309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.196529 (E_RNA)
where:
Base-Base interactions energy: -878.091
where: short stacking energy: -340.706
Base-Backbone interact. energy: -0.377
local terms energy: -344.728510
where:
bonds (distance) C4'-P energy: -60.910
bonds (distance) P-C4' energy: -62.250
flat angles C4'-P-C4' energy: -73.453
flat angles P-C4'-P energy: -53.863
tors. eta vs tors. theta energy: -94.253
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: 5, replica: 8
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -1124.196297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.196297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.461599 (E_RNA)
where:
Base-Base interactions energy: -792.366
where: short stacking energy: -329.085
Base-Backbone interact. energy: -0.797
local terms energy: -331.298839
where:
bonds (distance) C4'-P energy: -65.231
bonds (distance) P-C4' energy: -65.928
flat angles C4'-P-C4' energy: -59.558
flat angles P-C4'-P energy: -46.627
tors. eta vs tors. theta energy: -93.955
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -1091.102522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.102522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.880285 (E_RNA)
where:
Base-Base interactions energy: -761.536
where: short stacking energy: -320.976
Base-Backbone interact. energy: -0.996
local terms energy: -330.348462
where:
bonds (distance) C4'-P energy: -59.693
bonds (distance) P-C4' energy: -62.869
flat angles C4'-P-C4' energy: -72.789
flat angles P-C4'-P energy: -41.714
tors. eta vs tors. theta energy: -93.284
Dist. restrs. and SS energy: 1.778 (S_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: 208
Temperature: 1.200000
Total energy: -1045.193348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.193348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.318222 (E_RNA)
where:
Base-Base interactions energy: -726.379
where: short stacking energy: -301.545
Base-Backbone interact. energy: 1.374
local terms energy: -321.313218
where:
bonds (distance) C4'-P energy: -58.848
bonds (distance) P-C4' energy: -54.398
flat angles C4'-P-C4' energy: -71.999
flat angles P-C4'-P energy: -54.838
tors. eta vs tors. theta energy: -81.230
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: 8, replica: 4
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -1002.450814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.450814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.900065 (E_RNA)
where:
Base-Base interactions energy: -713.937
where: short stacking energy: -294.776
Base-Backbone interact. energy: -0.825
local terms energy: -289.138193
where:
bonds (distance) C4'-P energy: -42.494
bonds (distance) P-C4' energy: -67.403
flat angles C4'-P-C4' energy: -61.037
flat angles P-C4'-P energy: -42.036
tors. eta vs tors. theta energy: -76.168
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: 9, replica: 2
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -992.796238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.796238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.645458 (E_RNA)
where:
Base-Base interactions energy: -699.329
where: short stacking energy: -279.180
Base-Backbone interact. energy: -2.409
local terms energy: -292.908007
where:
bonds (distance) C4'-P energy: -65.324
bonds (distance) P-C4' energy: -47.168
flat angles C4'-P-C4' energy: -60.859
flat angles P-C4'-P energy: -37.824
tors. eta vs tors. theta energy: -81.734
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: 10, replica: 3
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -937.514898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.514898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.393909 (E_RNA)
where:
Base-Base interactions energy: -689.384
where: short stacking energy: -263.852
Base-Backbone interact. energy: 1.871
local terms energy: -252.880969
where:
bonds (distance) C4'-P energy: -56.616
bonds (distance) P-C4' energy: -48.496
flat angles C4'-P-C4' energy: -46.973
flat angles P-C4'-P energy: -40.398
tors. eta vs tors. theta energy: -60.399
Dist. restrs. and SS energy: 2.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1331.799802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.799802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.490642 (E_RNA)
where:
Base-Base interactions energy: -933.750
where: short stacking energy: -387.614
Base-Backbone interact. energy: -0.581
local terms energy: -398.160181
where:
bonds (distance) C4'-P energy: -66.864
bonds (distance) P-C4' energy: -75.022
flat angles C4'-P-C4' energy: -81.303
flat angles P-C4'-P energy: -59.246
tors. eta vs tors. theta energy: -115.724
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: 2, replica: 9
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -1294.010607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.010607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.546773 (E_RNA)
where:
Base-Base interactions energy: -931.466
where: short stacking energy: -384.757
Base-Backbone interact. energy: -0.117
local terms energy: -362.964496
where:
bonds (distance) C4'-P energy: -61.600
bonds (distance) P-C4' energy: -60.617
flat angles C4'-P-C4' energy: -76.060
flat angles P-C4'-P energy: -47.914
tors. eta vs tors. theta energy: -116.773
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: 3, replica: 5
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -1264.399589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.399589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.878702 (E_RNA)
where:
Base-Base interactions energy: -890.590
where: short stacking energy: -375.574
Base-Backbone interact. energy: -0.587
local terms energy: -373.701419
where:
bonds (distance) C4'-P energy: -59.256
bonds (distance) P-C4' energy: -70.239
flat angles C4'-P-C4' energy: -75.484
flat angles P-C4'-P energy: -59.450
tors. eta vs tors. theta energy: -109.272
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: 10
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -1217.306010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.306010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.663329 (E_RNA)
where:
Base-Base interactions energy: -878.603
where: short stacking energy: -362.513
Base-Backbone interact. energy: -0.903
local terms energy: -339.157465
where:
bonds (distance) C4'-P energy: -65.654
bonds (distance) P-C4' energy: -52.711
flat angles C4'-P-C4' energy: -76.444
flat angles P-C4'-P energy: -47.707
tors. eta vs tors. theta energy: -96.641
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -1138.140704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.140704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.972921 (E_RNA)
where:
Base-Base interactions energy: -807.353
where: short stacking energy: -338.504
Base-Backbone interact. energy: -0.335
local terms energy: -331.285091
where:
bonds (distance) C4'-P energy: -59.962
bonds (distance) P-C4' energy: -64.317
flat angles C4'-P-C4' energy: -60.705
flat angles P-C4'-P energy: -47.469
tors. eta vs tors. theta energy: -98.832
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: 6, replica: 6
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -1074.129764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.129764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.333032 (E_RNA)
where:
Base-Base interactions energy: -736.856
where: short stacking energy: -309.368
Base-Backbone interact. energy: -0.090
local terms energy: -338.386420
where:
bonds (distance) C4'-P energy: -63.541
bonds (distance) P-C4' energy: -61.802
flat angles C4'-P-C4' energy: -73.079
flat angles P-C4'-P energy: -54.087
tors. eta vs tors. theta energy: -85.877
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: 7, replica: 1
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -1070.743632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.743632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.603076 (E_RNA)
where:
Base-Base interactions energy: -765.098
where: short stacking energy: -316.193
Base-Backbone interact. energy: 3.315
local terms energy: -309.870851
where:
bonds (distance) C4'-P energy: -66.021
bonds (distance) P-C4' energy: -60.472
flat angles C4'-P-C4' energy: -67.182
flat angles P-C4'-P energy: -28.988
tors. eta vs tors. theta energy: -87.209
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -1022.692529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.692529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.105232 (E_RNA)
where:
Base-Base interactions energy: -722.276
where: short stacking energy: -293.831
Base-Backbone interact. energy: -2.373
local terms energy: -299.456743
where:
bonds (distance) C4'-P energy: -54.979
bonds (distance) P-C4' energy: -61.365
flat angles C4'-P-C4' energy: -67.157
flat angles P-C4'-P energy: -42.113
tors. eta vs tors. theta energy: -73.842
Dist. restrs. and SS energy: 1.413 (S_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: 209
Temperature: 1.300000
Total energy: -960.852608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.852608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.076702 (E_RNA)
where:
Base-Base interactions energy: -672.965
where: short stacking energy: -282.728
Base-Backbone interact. energy: 1.481
local terms energy: -291.592079
where:
bonds (distance) C4'-P energy: -43.887
bonds (distance) P-C4' energy: -62.366
flat angles C4'-P-C4' energy: -63.600
flat angles P-C4'-P energy: -38.292
tors. eta vs tors. theta energy: -83.447
Dist. restrs. and SS energy: 2.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -985.430208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.430208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.529885 (E_RNA)
where:
Base-Base interactions energy: -717.114
where: short stacking energy: -279.796
Base-Backbone interact. energy: 3.318
local terms energy: -273.268138
where:
bonds (distance) C4'-P energy: -55.799
bonds (distance) P-C4' energy: -44.385
flat angles C4'-P-C4' energy: -64.084
flat angles P-C4'-P energy: -35.847
tors. eta vs tors. theta energy: -73.153
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1343.638845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.638845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.898680 (E_RNA)
where:
Base-Base interactions energy: -946.659
where: short stacking energy: -386.537
Base-Backbone interact. energy: -1.412
local terms energy: -395.826783
where:
bonds (distance) C4'-P energy: -70.170
bonds (distance) P-C4' energy: -66.889
flat angles C4'-P-C4' energy: -81.910
flat angles P-C4'-P energy: -60.728
tors. eta vs tors. theta energy: -116.129
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -1309.424348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.424348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.786801 (E_RNA)
where:
Base-Base interactions energy: -932.789
where: short stacking energy: -372.928
Base-Backbone interact. energy: 0.119
local terms energy: -377.117452
where:
bonds (distance) C4'-P energy: -65.192
bonds (distance) P-C4' energy: -68.004
flat angles C4'-P-C4' energy: -78.754
flat angles P-C4'-P energy: -55.938
tors. eta vs tors. theta energy: -109.229
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: 5
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -1273.611802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.611802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.527562 (E_RNA)
where:
Base-Base interactions energy: -875.970
where: short stacking energy: -392.875
Base-Backbone interact. energy: -0.155
local terms energy: -398.402627
where:
bonds (distance) C4'-P energy: -62.382
bonds (distance) P-C4' energy: -67.626
flat angles C4'-P-C4' energy: -83.826
flat angles P-C4'-P energy: -64.171
tors. eta vs tors. theta energy: -120.398
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: 4, replica: 10
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -1210.019391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.019391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.945698 (E_RNA)
where:
Base-Base interactions energy: -877.149
where: short stacking energy: -360.664
Base-Backbone interact. energy: 0.364
local terms energy: -334.161238
where:
bonds (distance) C4'-P energy: -63.191
bonds (distance) P-C4' energy: -61.425
flat angles C4'-P-C4' energy: -75.927
flat angles P-C4'-P energy: -38.027
tors. eta vs tors. theta energy: -95.592
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: 5, replica: 8
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -1146.144812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.144812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.892188 (E_RNA)
where:
Base-Base interactions energy: -805.567
where: short stacking energy: -341.762
Base-Backbone interact. energy: -0.858
local terms energy: -340.466788
where:
bonds (distance) C4'-P energy: -61.963
bonds (distance) P-C4' energy: -57.616
flat angles C4'-P-C4' energy: -75.907
flat angles P-C4'-P energy: -51.277
tors. eta vs tors. theta energy: -93.703
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: 6, replica: 6
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -1070.726539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.726539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.652364 (E_RNA)
where:
Base-Base interactions energy: -756.895
where: short stacking energy: -306.396
Base-Backbone interact. energy: -0.307
local terms energy: -314.450662
where:
bonds (distance) C4'-P energy: -63.045
bonds (distance) P-C4' energy: -66.325
flat angles C4'-P-C4' energy: -66.003
flat angles P-C4'-P energy: -34.353
tors. eta vs tors. theta energy: -84.725
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: 1
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -1082.019219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.019219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.006529 (E_RNA)
where:
Base-Base interactions energy: -757.051
where: short stacking energy: -323.394
Base-Backbone interact. energy: -0.891
local terms energy: -325.095329
where:
bonds (distance) C4'-P energy: -60.514
bonds (distance) P-C4' energy: -63.781
flat angles C4'-P-C4' energy: -65.547
flat angles P-C4'-P energy: -46.288
tors. eta vs tors. theta energy: -88.965
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -1018.301714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.301714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.345707 (E_RNA)
where:
Base-Base interactions energy: -716.735
where: short stacking energy: -294.330
Base-Backbone interact. energy: -0.104
local terms energy: -302.506550
where:
bonds (distance) C4'-P energy: -59.592
bonds (distance) P-C4' energy: -50.997
flat angles C4'-P-C4' energy: -65.880
flat angles P-C4'-P energy: -49.896
tors. eta vs tors. theta energy: -76.142
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: 9, replica: 3
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -1003.541206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.541206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.638624 (E_RNA)
where:
Base-Base interactions energy: -737.797
where: short stacking energy: -292.087
Base-Backbone interact. energy: -0.280
local terms energy: -270.562182
where:
bonds (distance) C4'-P energy: -49.729
bonds (distance) P-C4' energy: -44.937
flat angles C4'-P-C4' energy: -63.309
flat angles P-C4'-P energy: -33.288
tors. eta vs tors. theta energy: -79.300
Dist. restrs. and SS energy: 5.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -913.135844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.135844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.425944 (E_RNA)
where:
Base-Base interactions energy: -629.871
where: short stacking energy: -249.002
Base-Backbone interact. energy: 5.984
local terms energy: -291.539408
where:
bonds (distance) C4'-P energy: -53.980
bonds (distance) P-C4' energy: -66.115
flat angles C4'-P-C4' energy: -66.156
flat angles P-C4'-P energy: -38.518
tors. eta vs tors. theta energy: -66.770
Dist. restrs. and SS energy: 2.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1329.948345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.948345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.206672 (E_RNA)
where:
Base-Base interactions energy: -948.454
where: short stacking energy: -389.197
Base-Backbone interact. energy: -1.295
local terms energy: -380.457406
where:
bonds (distance) C4'-P energy: -71.486
bonds (distance) P-C4' energy: -71.872
flat angles C4'-P-C4' energy: -75.619
flat angles P-C4'-P energy: -47.728
tors. eta vs tors. theta energy: -113.752
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -1308.913835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.913835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.377561 (E_RNA)
where:
Base-Base interactions energy: -930.581
where: short stacking energy: -383.924
Base-Backbone interact. energy: 0.353
local terms energy: -379.357479
where:
bonds (distance) C4'-P energy: -67.152
bonds (distance) P-C4' energy: -62.132
flat angles C4'-P-C4' energy: -76.511
flat angles P-C4'-P energy: -57.235
tors. eta vs tors. theta energy: -116.327
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -1262.369747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.369747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.010202 (E_RNA)
where:
Base-Base interactions energy: -886.724
where: short stacking energy: -367.257
Base-Backbone interact. energy: -0.782
local terms energy: -375.504790
where:
bonds (distance) C4'-P energy: -68.677
bonds (distance) P-C4' energy: -59.660
flat angles C4'-P-C4' energy: -81.931
flat angles P-C4'-P energy: -54.454
tors. eta vs tors. theta energy: -110.783
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: 8
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -1152.688935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.688935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.532959 (E_RNA)
where:
Base-Base interactions energy: -817.214
where: short stacking energy: -348.227
Base-Backbone interact. energy: -0.910
local terms energy: -335.409530
where:
bonds (distance) C4'-P energy: -43.435
bonds (distance) P-C4' energy: -70.261
flat angles C4'-P-C4' energy: -75.086
flat angles P-C4'-P energy: -53.388
tors. eta vs tors. theta energy: -93.239
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: 5, replica: 10
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -1219.122786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.122786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.595955 (E_RNA)
where:
Base-Base interactions energy: -868.545
where: short stacking energy: -346.383
Base-Backbone interact. energy: -1.195
local terms energy: -350.855323
where:
bonds (distance) C4'-P energy: -69.917
bonds (distance) P-C4' energy: -61.791
flat angles C4'-P-C4' energy: -74.276
flat angles P-C4'-P energy: -52.788
tors. eta vs tors. theta energy: -92.083
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: 6, replica: 6
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -1094.377491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.377491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.961195 (E_RNA)
where:
Base-Base interactions energy: -775.227
where: short stacking energy: -338.364
Base-Backbone interact. energy: 1.383
local terms energy: -322.116695
where:
bonds (distance) C4'-P energy: -59.052
bonds (distance) P-C4' energy: -45.407
flat angles C4'-P-C4' energy: -73.104
flat angles P-C4'-P energy: -52.459
tors. eta vs tors. theta energy: -92.094
Dist. restrs. and SS energy: 1.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -1075.758314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.758314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.279173 (E_RNA)
where:
Base-Base interactions energy: -762.702
where: short stacking energy: -320.528
Base-Backbone interact. energy: -0.184
local terms energy: -314.393146
where:
bonds (distance) C4'-P energy: -50.221
bonds (distance) P-C4' energy: -53.441
flat angles C4'-P-C4' energy: -75.810
flat angles P-C4'-P energy: -47.144
tors. eta vs tors. theta energy: -87.777
Dist. restrs. and SS energy: 1.521 (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: 3
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -997.442834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.442834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.342086 (E_RNA)
where:
Base-Base interactions energy: -700.965
where: short stacking energy: -280.570
Base-Backbone interact. energy: -0.169
local terms energy: -298.341864
where:
bonds (distance) C4'-P energy: -63.975
bonds (distance) P-C4' energy: -48.673
flat angles C4'-P-C4' energy: -64.100
flat angles P-C4'-P energy: -46.876
tors. eta vs tors. theta energy: -74.718
Dist. restrs. and SS energy: 1.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -1012.425055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.425055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.770749 (E_RNA)
where:
Base-Base interactions energy: -721.781
where: short stacking energy: -288.595
Base-Backbone interact. energy: 0.245
local terms energy: -292.234885
where:
bonds (distance) C4'-P energy: -46.060
bonds (distance) P-C4' energy: -50.410
flat angles C4'-P-C4' energy: -68.892
flat angles P-C4'-P energy: -43.361
tors. eta vs tors. theta energy: -83.511
Dist. restrs. and SS energy: 1.346 (S_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: 211
Temperature: 1.350000
Total energy: -903.692811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.692811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.779550 (E_RNA)
where:
Base-Base interactions energy: -637.333
where: short stacking energy: -256.296
Base-Backbone interact. energy: -0.007
local terms energy: -269.440130
where:
bonds (distance) C4'-P energy: -54.817
bonds (distance) P-C4' energy: -50.285
flat angles C4'-P-C4' energy: -55.111
flat angles P-C4'-P energy: -45.022
tors. eta vs tors. theta energy: -64.205
Dist. restrs. and SS energy: 3.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1355.245123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.245123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.475683 (E_RNA)
where:
Base-Base interactions energy: -961.189
where: short stacking energy: -399.740
Base-Backbone interact. energy: -2.707
local terms energy: -391.580107
where:
bonds (distance) C4'-P energy: -72.207
bonds (distance) P-C4' energy: -66.207
flat angles C4'-P-C4' energy: -78.194
flat angles P-C4'-P energy: -55.276
tors. eta vs tors. theta energy: -119.696
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -1321.540592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.540592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.997741 (E_RNA)
where:
Base-Base interactions energy: -933.824
where: short stacking energy: -381.000
Base-Backbone interact. energy: -1.585
local terms energy: -386.588960
where:
bonds (distance) C4'-P energy: -70.531
bonds (distance) P-C4' energy: -73.190
flat angles C4'-P-C4' energy: -71.948
flat angles P-C4'-P energy: -54.281
tors. eta vs tors. theta energy: -116.640
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: 5
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -1242.612014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.612014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.533170 (E_RNA)
where:
Base-Base interactions energy: -866.828
where: short stacking energy: -356.269
Base-Backbone interact. energy: -1.037
local terms energy: -375.667989
where:
bonds (distance) C4'-P energy: -60.736
bonds (distance) P-C4' energy: -75.049
flat angles C4'-P-C4' energy: -80.428
flat angles P-C4'-P energy: -54.570
tors. eta vs tors. theta energy: -104.885
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: 4, replica: 8
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -1140.211864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.211864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.846898 (E_RNA)
where:
Base-Base interactions energy: -789.426
where: short stacking energy: -337.006
Base-Backbone interact. energy: 0.612
local terms energy: -352.032942
where:
bonds (distance) C4'-P energy: -61.992
bonds (distance) P-C4' energy: -70.317
flat angles C4'-P-C4' energy: -71.795
flat angles P-C4'-P energy: -51.122
tors. eta vs tors. theta energy: -96.808
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: 5, replica: 10
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -1224.147741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.147741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.841057 (E_RNA)
where:
Base-Base interactions energy: -884.796
where: short stacking energy: -348.085
Base-Backbone interact. energy: -0.113
local terms energy: -340.932527
where:
bonds (distance) C4'-P energy: -62.508
bonds (distance) P-C4' energy: -61.392
flat angles C4'-P-C4' energy: -75.306
flat angles P-C4'-P energy: -43.944
tors. eta vs tors. theta energy: -97.783
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: 6, replica: 6
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -1090.073034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.073034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.971254 (E_RNA)
where:
Base-Base interactions energy: -762.205
where: short stacking energy: -311.984
Base-Backbone interact. energy: -1.556
local terms energy: -328.210398
where:
bonds (distance) C4'-P energy: -59.471
bonds (distance) P-C4' energy: -58.872
flat angles C4'-P-C4' energy: -69.974
flat angles P-C4'-P energy: -52.284
tors. eta vs tors. theta energy: -87.609
Dist. restrs. and SS energy: 1.898 (S_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: 212
Temperature: 1.200000
Total energy: -1091.085674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.085674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.614222 (E_RNA)
where:
Base-Base interactions energy: -770.370
where: short stacking energy: -324.506
Base-Backbone interact. energy: -0.516
local terms energy: -321.728626
where:
bonds (distance) C4'-P energy: -56.885
bonds (distance) P-C4' energy: -63.262
flat angles C4'-P-C4' energy: -70.140
flat angles P-C4'-P energy: -35.436
tors. eta vs tors. theta energy: -96.005
Dist. restrs. and SS energy: 1.529 (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: 3
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -1004.290834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.290834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.378175 (E_RNA)
where:
Base-Base interactions energy: -711.837
where: short stacking energy: -292.821
Base-Backbone interact. energy: 0.246
local terms energy: -295.787459
where:
bonds (distance) C4'-P energy: -45.573
bonds (distance) P-C4' energy: -60.984
flat angles C4'-P-C4' energy: -69.688
flat angles P-C4'-P energy: -42.187
tors. eta vs tors. theta energy: -77.356
Dist. restrs. and SS energy: 3.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -995.882694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.882694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.324064 (E_RNA)
where:
Base-Base interactions energy: -715.637
where: short stacking energy: -284.362
Base-Backbone interact. energy: 4.660
local terms energy: -286.346439
where:
bonds (distance) C4'-P energy: -56.940
bonds (distance) P-C4' energy: -63.051
flat angles C4'-P-C4' energy: -58.567
flat angles P-C4'-P energy: -40.453
tors. eta vs tors. theta energy: -67.335
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -956.385287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.385287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.596502 (E_RNA)
where:
Base-Base interactions energy: -681.057
where: short stacking energy: -276.687
Base-Backbone interact. energy: -0.831
local terms energy: -278.546823
where:
bonds (distance) C4'-P energy: -58.429
bonds (distance) P-C4' energy: -61.936
flat angles C4'-P-C4' energy: -59.848
flat angles P-C4'-P energy: -26.633
tors. eta vs tors. theta energy: -71.701
Dist. restrs. and SS energy: 2.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1343.759539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.759539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.275568 (E_RNA)
where:
Base-Base interactions energy: -952.520
where: short stacking energy: -386.275
Base-Backbone interact. energy: -2.078
local terms energy: -389.677231
where:
bonds (distance) C4'-P energy: -70.342
bonds (distance) P-C4' energy: -65.386
flat angles C4'-P-C4' energy: -80.471
flat angles P-C4'-P energy: -58.246
tors. eta vs tors. theta energy: -115.232
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: 2, replica: 7
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -1328.617279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.617279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.571726 (E_RNA)
where:
Base-Base interactions energy: -942.737
where: short stacking energy: -378.905
Base-Backbone interact. energy: 2.242
local terms energy: -389.169750
where:
bonds (distance) C4'-P energy: -67.888
bonds (distance) P-C4' energy: -70.064
flat angles C4'-P-C4' energy: -79.655
flat angles P-C4'-P energy: -58.502
tors. eta vs tors. theta energy: -113.060
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -1254.004237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.004237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.088429 (E_RNA)
where:
Base-Base interactions energy: -882.719
where: short stacking energy: -360.209
Base-Backbone interact. energy: -1.019
local terms energy: -371.350305
where:
bonds (distance) C4'-P energy: -60.875
bonds (distance) P-C4' energy: -73.956
flat angles C4'-P-C4' energy: -78.751
flat angles P-C4'-P energy: -48.280
tors. eta vs tors. theta energy: -109.489
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -1248.718321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.718321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.884733 (E_RNA)
where:
Base-Base interactions energy: -904.473
where: short stacking energy: -361.630
Base-Backbone interact. energy: -0.895
local terms energy: -344.516637
where:
bonds (distance) C4'-P energy: -62.365
bonds (distance) P-C4' energy: -68.750
flat angles C4'-P-C4' energy: -73.227
flat angles P-C4'-P energy: -42.985
tors. eta vs tors. theta energy: -97.190
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -1153.042406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.042406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.467128 (E_RNA)
where:
Base-Base interactions energy: -828.947
where: short stacking energy: -340.098
Base-Backbone interact. energy: 0.995
local terms energy: -326.515501
where:
bonds (distance) C4'-P energy: -55.443
bonds (distance) P-C4' energy: -51.999
flat angles C4'-P-C4' energy: -75.669
flat angles P-C4'-P energy: -45.377
tors. eta vs tors. theta energy: -98.027
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: 6, replica: 6
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -1098.840946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.840946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.138645 (E_RNA)
where:
Base-Base interactions energy: -774.642
where: short stacking energy: -325.279
Base-Backbone interact. energy: 0.352
local terms energy: -325.848902
where:
bonds (distance) C4'-P energy: -58.280
bonds (distance) P-C4' energy: -59.733
flat angles C4'-P-C4' energy: -62.793
flat angles P-C4'-P energy: -50.096
tors. eta vs tors. theta energy: -94.948
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: 7, replica: 1
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -1061.873035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.873035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.712063 (E_RNA)
where:
Base-Base interactions energy: -756.761
where: short stacking energy: -311.127
Base-Backbone interact. energy: -0.649
local terms energy: -305.631630
where:
bonds (distance) C4'-P energy: -57.757
bonds (distance) P-C4' energy: -52.804
flat angles C4'-P-C4' energy: -70.329
flat angles P-C4'-P energy: -41.962
tors. eta vs tors. theta energy: -82.780
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -979.972959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.972959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.556386 (E_RNA)
where:
Base-Base interactions energy: -669.645
where: short stacking energy: -269.002
Base-Backbone interact. energy: 0.094
local terms energy: -314.005402
where:
bonds (distance) C4'-P energy: -66.727
bonds (distance) P-C4' energy: -60.807
flat angles C4'-P-C4' energy: -73.873
flat angles P-C4'-P energy: -49.161
tors. eta vs tors. theta energy: -63.437
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: 9, replica: 2
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -997.207939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.207939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.374137 (E_RNA)
where:
Base-Base interactions energy: -693.928
where: short stacking energy: -290.598
Base-Backbone interact. energy: 4.300
local terms energy: -309.746787
where:
bonds (distance) C4'-P energy: -49.108
bonds (distance) P-C4' energy: -58.589
flat angles C4'-P-C4' energy: -78.242
flat angles P-C4'-P energy: -50.419
tors. eta vs tors. theta energy: -73.389
Dist. restrs. and SS energy: 2.166 (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: 4
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -929.911537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.911537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.679832 (E_RNA)
where:
Base-Base interactions energy: -665.610
where: short stacking energy: -266.095
Base-Backbone interact. energy: 2.269
local terms energy: -270.338252
where:
bonds (distance) C4'-P energy: -58.605
bonds (distance) P-C4' energy: -37.236
flat angles C4'-P-C4' energy: -61.541
flat angles P-C4'-P energy: -40.363
tors. eta vs tors. theta energy: -72.594
Dist. restrs. and SS energy: 3.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -1345.081376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.081376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.176564 (E_RNA)
where:
Base-Base interactions energy: -954.542
where: short stacking energy: -387.844
Base-Backbone interact. energy: -2.226
local terms energy: -389.408981
where:
bonds (distance) C4'-P energy: -65.866
bonds (distance) P-C4' energy: -71.117
flat angles C4'-P-C4' energy: -79.357
flat angles P-C4'-P energy: -53.558
tors. eta vs tors. theta energy: -119.510
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: 2, replica: 7
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -1314.388785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.388785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.614947 (E_RNA)
where:
Base-Base interactions energy: -935.827
where: short stacking energy: -386.030
Base-Backbone interact. energy: -1.515
local terms energy: -378.272436
where:
bonds (distance) C4'-P energy: -65.039
bonds (distance) P-C4' energy: -60.318
flat angles C4'-P-C4' energy: -78.693
flat angles P-C4'-P energy: -56.711
tors. eta vs tors. theta energy: -117.511
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: 5
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -1252.562688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.562688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.633717 (E_RNA)
where:
Base-Base interactions energy: -892.819
where: short stacking energy: -377.057
Base-Backbone interact. energy: -0.899
local terms energy: -359.915574
where:
bonds (distance) C4'-P energy: -59.864
bonds (distance) P-C4' energy: -53.291
flat angles C4'-P-C4' energy: -73.897
flat angles P-C4'-P energy: -57.722
tors. eta vs tors. theta energy: -115.140
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -1237.776672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.776672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.518125 (E_RNA)
where:
Base-Base interactions energy: -879.468
where: short stacking energy: -352.980
Base-Backbone interact. energy: -0.151
local terms energy: -358.898531
where:
bonds (distance) C4'-P energy: -65.736
bonds (distance) P-C4' energy: -69.484
flat angles C4'-P-C4' energy: -68.402
flat angles P-C4'-P energy: -52.283
tors. eta vs tors. theta energy: -102.994
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: 8
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -1162.641835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.641835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.345283 (E_RNA)
where:
Base-Base interactions energy: -807.458
where: short stacking energy: -327.828
Base-Backbone interact. energy: -0.880
local terms energy: -355.006831
where:
bonds (distance) C4'-P energy: -60.177
bonds (distance) P-C4' energy: -66.959
flat angles C4'-P-C4' energy: -81.717
flat angles P-C4'-P energy: -54.646
tors. eta vs tors. theta energy: -91.508
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: 6
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -1098.623024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.623024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.844605 (E_RNA)
where:
Base-Base interactions energy: -773.220
where: short stacking energy: -316.877
Base-Backbone interact. energy: -1.023
local terms energy: -325.601167
where:
bonds (distance) C4'-P energy: -53.768
bonds (distance) P-C4' energy: -63.885
flat angles C4'-P-C4' energy: -74.642
flat angles P-C4'-P energy: -41.453
tors. eta vs tors. theta energy: -91.854
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -1064.313701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.313701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.920224 (E_RNA)
where:
Base-Base interactions energy: -753.774
where: short stacking energy: -318.411
Base-Backbone interact. energy: -0.538
local terms energy: -310.607985
where:
bonds (distance) C4'-P energy: -50.809
bonds (distance) P-C4' energy: -64.359
flat angles C4'-P-C4' energy: -59.956
flat angles P-C4'-P energy: -45.010
tors. eta vs tors. theta energy: -90.474
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -988.365791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.365791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.182007 (E_RNA)
where:
Base-Base interactions energy: -713.886
where: short stacking energy: -294.873
Base-Backbone interact. energy: -0.147
local terms energy: -276.149601
where:
bonds (distance) C4'-P energy: -58.930
bonds (distance) P-C4' energy: -49.666
flat angles C4'-P-C4' energy: -68.157
flat angles P-C4'-P energy: -27.626
tors. eta vs tors. theta energy: -71.770
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: 9, replica: 2
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -960.493497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.493497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.334434 (E_RNA)
where:
Base-Base interactions energy: -698.895
where: short stacking energy: -278.223
Base-Backbone interact. energy: -1.131
local terms energy: -262.308304
where:
bonds (distance) C4'-P energy: -39.010
bonds (distance) P-C4' energy: -46.750
flat angles C4'-P-C4' energy: -65.306
flat angles P-C4'-P energy: -44.851
tors. eta vs tors. theta energy: -66.391
Dist. restrs. and SS energy: 1.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -905.337006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.337006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.877534 (E_RNA)
where:
Base-Base interactions energy: -645.174
where: short stacking energy: -254.214
Base-Backbone interact. energy: 0.040
local terms energy: -263.742928
where:
bonds (distance) C4'-P energy: -55.162
bonds (distance) P-C4' energy: -61.182
flat angles C4'-P-C4' energy: -53.064
flat angles P-C4'-P energy: -32.349
tors. eta vs tors. theta energy: -61.985
Dist. restrs. and SS energy: 3.541 (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: 9
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -1343.362417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.362417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.532379 (E_RNA)
where:
Base-Base interactions energy: -956.141
where: short stacking energy: -397.780
Base-Backbone interact. energy: -0.592
local terms energy: -387.798615
where:
bonds (distance) C4'-P energy: -66.691
bonds (distance) P-C4' energy: -61.883
flat angles C4'-P-C4' energy: -82.289
flat angles P-C4'-P energy: -58.772
tors. eta vs tors. theta energy: -118.162
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: 2, replica: 7
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -1308.023719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.023719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.605461 (E_RNA)
where:
Base-Base interactions energy: -920.102
where: short stacking energy: -368.732
Base-Backbone interact. energy: -2.601
local terms energy: -386.902555
where:
bonds (distance) C4'-P energy: -65.757
bonds (distance) P-C4' energy: -73.478
flat angles C4'-P-C4' energy: -79.694
flat angles P-C4'-P energy: -54.798
tors. eta vs tors. theta energy: -113.174
Dist. restrs. and SS energy: 1.582 (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: 5
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -1242.033737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.033737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.408181 (E_RNA)
where:
Base-Base interactions energy: -885.954
where: short stacking energy: -372.075
Base-Backbone interact. energy: -1.360
local terms energy: -355.094329
where:
bonds (distance) C4'-P energy: -66.797
bonds (distance) P-C4' energy: -56.861
flat angles C4'-P-C4' energy: -79.712
flat angles P-C4'-P energy: -47.142
tors. eta vs tors. theta energy: -104.581
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: 4, replica: 10
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -1256.967783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.967783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.522828 (E_RNA)
where:
Base-Base interactions energy: -891.127
where: short stacking energy: -349.308
Base-Backbone interact. energy: -1.042
local terms energy: -365.353892
where:
bonds (distance) C4'-P energy: -67.487
bonds (distance) P-C4' energy: -62.089
flat angles C4'-P-C4' energy: -79.326
flat angles P-C4'-P energy: -52.489
tors. eta vs tors. theta energy: -103.962
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: 5, replica: 8
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -1163.013797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.013797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.798058 (E_RNA)
where:
Base-Base interactions energy: -805.321
where: short stacking energy: -339.447
Base-Backbone interact. energy: -1.074
local terms energy: -357.403238
where:
bonds (distance) C4'-P energy: -66.479
bonds (distance) P-C4' energy: -55.759
flat angles C4'-P-C4' energy: -79.125
flat angles P-C4'-P energy: -54.854
tors. eta vs tors. theta energy: -101.187
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: 6, replica: 1
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -1096.072690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.072690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.623736 (E_RNA)
where:
Base-Base interactions energy: -777.719
where: short stacking energy: -319.786
Base-Backbone interact. energy: -0.763
local terms energy: -318.141322
where:
bonds (distance) C4'-P energy: -42.411
bonds (distance) P-C4' energy: -59.282
flat angles C4'-P-C4' energy: -69.481
flat angles P-C4'-P energy: -48.278
tors. eta vs tors. theta energy: -98.689
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: 6
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -1079.674424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.674424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.122716 (E_RNA)
where:
Base-Base interactions energy: -767.031
where: short stacking energy: -311.731
Base-Backbone interact. energy: -1.952
local terms energy: -312.139562
where:
bonds (distance) C4'-P energy: -60.744
bonds (distance) P-C4' energy: -65.260
flat angles C4'-P-C4' energy: -60.000
flat angles P-C4'-P energy: -42.955
tors. eta vs tors. theta energy: -83.180
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -974.057115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.057115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.312023 (E_RNA)
where:
Base-Base interactions energy: -683.457
where: short stacking energy: -276.487
Base-Backbone interact. energy: -1.569
local terms energy: -291.286729
where:
bonds (distance) C4'-P energy: -53.947
bonds (distance) P-C4' energy: -58.075
flat angles C4'-P-C4' energy: -64.240
flat angles P-C4'-P energy: -41.185
tors. eta vs tors. theta energy: -73.839
Dist. restrs. and SS energy: 2.255 (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: 2
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -974.218177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.218177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.721667 (E_RNA)
where:
Base-Base interactions energy: -702.069
where: short stacking energy: -291.540
Base-Backbone interact. energy: 4.221
local terms energy: -277.873543
where:
bonds (distance) C4'-P energy: -50.196
bonds (distance) P-C4' energy: -53.806
flat angles C4'-P-C4' energy: -63.225
flat angles P-C4'-P energy: -38.967
tors. eta vs tors. theta energy: -71.680
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -945.570698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.570698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.264940 (E_RNA)
where:
Base-Base interactions energy: -678.371
where: short stacking energy: -262.226
Base-Backbone interact. energy: 1.463
local terms energy: -273.356447
where:
bonds (distance) C4'-P energy: -53.733
bonds (distance) P-C4' energy: -58.516
flat angles C4'-P-C4' energy: -61.353
flat angles P-C4'-P energy: -40.685
tors. eta vs tors. theta energy: -59.069
Dist. restrs. and SS energy: 4.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1359.490203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.490203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.904963 (E_RNA)
where:
Base-Base interactions energy: -969.689
where: short stacking energy: -396.907
Base-Backbone interact. energy: 1.535
local terms energy: -392.751081
where:
bonds (distance) C4'-P energy: -68.017
bonds (distance) P-C4' energy: -72.288
flat angles C4'-P-C4' energy: -83.707
flat angles P-C4'-P energy: -53.182
tors. eta vs tors. theta energy: -115.557
Dist. restrs. and SS energy: 1.415 (S_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: 216
Temperature: 0.950000
Total energy: -1303.597054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.597054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.951377 (E_RNA)
where:
Base-Base interactions energy: -938.103
where: short stacking energy: -393.333
Base-Backbone interact. energy: -0.600
local terms energy: -365.248644
where:
bonds (distance) C4'-P energy: -56.498
bonds (distance) P-C4' energy: -61.127
flat angles C4'-P-C4' energy: -71.300
flat angles P-C4'-P energy: -55.965
tors. eta vs tors. theta energy: -120.359
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -1245.984326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.984326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.703598 (E_RNA)
where:
Base-Base interactions energy: -891.316
where: short stacking energy: -350.487
Base-Backbone interact. energy: 3.413
local terms energy: -358.800009
where:
bonds (distance) C4'-P energy: -64.569
bonds (distance) P-C4' energy: -60.434
flat angles C4'-P-C4' energy: -77.489
flat angles P-C4'-P energy: -55.921
tors. eta vs tors. theta energy: -100.386
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -1226.564035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.564035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.857351 (E_RNA)
where:
Base-Base interactions energy: -874.976
where: short stacking energy: -370.111
Base-Backbone interact. energy: -0.468
local terms energy: -352.412449
where:
bonds (distance) C4'-P energy: -51.864
bonds (distance) P-C4' energy: -61.198
flat angles C4'-P-C4' energy: -76.184
flat angles P-C4'-P energy: -52.245
tors. eta vs tors. theta energy: -110.922
Dist. restrs. and SS energy: 1.293 (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: 216
Temperature: 1.100000
Total energy: -1159.012804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.012804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.387523 (E_RNA)
where:
Base-Base interactions energy: -816.033
where: short stacking energy: -343.442
Base-Backbone interact. energy: 0.302
local terms energy: -344.656262
where:
bonds (distance) C4'-P energy: -68.194
bonds (distance) P-C4' energy: -60.373
flat angles C4'-P-C4' energy: -72.373
flat angles P-C4'-P energy: -42.694
tors. eta vs tors. theta energy: -101.023
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -1077.342603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.342603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.904910 (E_RNA)
where:
Base-Base interactions energy: -771.555
where: short stacking energy: -321.950
Base-Backbone interact. energy: -0.958
local terms energy: -306.391985
where:
bonds (distance) C4'-P energy: -50.923
bonds (distance) P-C4' energy: -53.623
flat angles C4'-P-C4' energy: -70.296
flat angles P-C4'-P energy: -41.066
tors. eta vs tors. theta energy: -90.484
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: 7, replica: 6
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -1088.676710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.676710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.496561 (E_RNA)
where:
Base-Base interactions energy: -772.478
where: short stacking energy: -322.398
Base-Backbone interact. energy: -1.364
local terms energy: -316.653840
where:
bonds (distance) C4'-P energy: -57.111
bonds (distance) P-C4' energy: -61.867
flat angles C4'-P-C4' energy: -57.452
flat angles P-C4'-P energy: -49.076
tors. eta vs tors. theta energy: -91.148
Dist. restrs. and SS energy: 1.820 (S_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: 216
Temperature: 1.250000
Total energy: -969.051856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.051856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.197340 (E_RNA)
where:
Base-Base interactions energy: -674.109
where: short stacking energy: -254.783
Base-Backbone interact. energy: -0.155
local terms energy: -295.933345
where:
bonds (distance) C4'-P energy: -49.845
bonds (distance) P-C4' energy: -66.937
flat angles C4'-P-C4' energy: -65.918
flat angles P-C4'-P energy: -49.810
tors. eta vs tors. theta energy: -63.425
Dist. restrs. and SS energy: 1.145 (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: 2
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -955.748244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.748244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.647562 (E_RNA)
where:
Base-Base interactions energy: -674.143
where: short stacking energy: -269.397
Base-Backbone interact. energy: 2.499
local terms energy: -286.003667
where:
bonds (distance) C4'-P energy: -56.487
bonds (distance) P-C4' energy: -46.081
flat angles C4'-P-C4' energy: -64.657
flat angles P-C4'-P energy: -47.659
tors. eta vs tors. theta energy: -71.121
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: 10, replica: 4
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -928.100882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.100882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.182603 (E_RNA)
where:
Base-Base interactions energy: -677.390
where: short stacking energy: -254.562
Base-Backbone interact. energy: -0.467
local terms energy: -251.325667
where:
bonds (distance) C4'-P energy: -35.696
bonds (distance) P-C4' energy: -38.701
flat angles C4'-P-C4' energy: -58.742
flat angles P-C4'-P energy: -44.708
tors. eta vs tors. theta energy: -73.479
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1342.044265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.044265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.272415 (E_RNA)
where:
Base-Base interactions energy: -959.623
where: short stacking energy: -402.841
Base-Backbone interact. energy: -1.910
local terms energy: -380.739374
where:
bonds (distance) C4'-P energy: -60.235
bonds (distance) P-C4' energy: -66.057
flat angles C4'-P-C4' energy: -82.840
flat angles P-C4'-P energy: -56.023
tors. eta vs tors. theta energy: -115.585
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -1311.260566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.260566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.832018 (E_RNA)
where:
Base-Base interactions energy: -926.343
where: short stacking energy: -379.738
Base-Backbone interact. energy: -0.962
local terms energy: -384.526263
where:
bonds (distance) C4'-P energy: -65.702
bonds (distance) P-C4' energy: -72.418
flat angles C4'-P-C4' energy: -77.277
flat angles P-C4'-P energy: -59.953
tors. eta vs tors. theta energy: -109.176
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: 10
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -1252.910202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.910202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.658680 (E_RNA)
where:
Base-Base interactions energy: -893.078
where: short stacking energy: -355.789
Base-Backbone interact. energy: 0.713
local terms energy: -361.293607
where:
bonds (distance) C4'-P energy: -64.136
bonds (distance) P-C4' energy: -64.460
flat angles C4'-P-C4' energy: -75.570
flat angles P-C4'-P energy: -58.321
tors. eta vs tors. theta energy: -98.807
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: 4, replica: 8
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -1176.702101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.702101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.076795 (E_RNA)
where:
Base-Base interactions energy: -819.921
where: short stacking energy: -343.248
Base-Backbone interact. energy: -1.528
local terms energy: -356.627941
where:
bonds (distance) C4'-P energy: -66.665
bonds (distance) P-C4' energy: -64.389
flat angles C4'-P-C4' energy: -75.219
flat angles P-C4'-P energy: -50.762
tors. eta vs tors. theta energy: -99.593
Dist. restrs. and SS energy: 1.375 (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: 5
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -1209.182907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.182907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.488966 (E_RNA)
where:
Base-Base interactions energy: -847.320
where: short stacking energy: -358.955
Base-Backbone interact. energy: -1.117
local terms energy: -361.051977
where:
bonds (distance) C4'-P energy: -72.468
bonds (distance) P-C4' energy: -49.139
flat angles C4'-P-C4' energy: -75.401
flat angles P-C4'-P energy: -55.111
tors. eta vs tors. theta energy: -108.931
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: 6, replica: 6
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -1096.671045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.671045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.336307 (E_RNA)
where:
Base-Base interactions energy: -768.627
where: short stacking energy: -316.618
Base-Backbone interact. energy: -0.685
local terms energy: -328.024733
where:
bonds (distance) C4'-P energy: -60.921
bonds (distance) P-C4' energy: -55.270
flat angles C4'-P-C4' energy: -74.490
flat angles P-C4'-P energy: -47.326
tors. eta vs tors. theta energy: -90.018
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -1088.242147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.242147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.633471 (E_RNA)
where:
Base-Base interactions energy: -768.317
where: short stacking energy: -320.392
Base-Backbone interact. energy: -1.173
local terms energy: -320.142961
where:
bonds (distance) C4'-P energy: -54.690
bonds (distance) P-C4' energy: -68.627
flat angles C4'-P-C4' energy: -68.957
flat angles P-C4'-P energy: -43.669
tors. eta vs tors. theta energy: -84.199
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -977.044239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.044239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.088042 (E_RNA)
where:
Base-Base interactions energy: -687.947
where: short stacking energy: -275.694
Base-Backbone interact. energy: 1.294
local terms energy: -291.435043
where:
bonds (distance) C4'-P energy: -51.387
bonds (distance) P-C4' energy: -59.250
flat angles C4'-P-C4' energy: -64.025
flat angles P-C4'-P energy: -49.869
tors. eta vs tors. theta energy: -66.904
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: 9, replica: 2
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -974.861064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.861064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.643102 (E_RNA)
where:
Base-Base interactions energy: -689.621
where: short stacking energy: -283.375
Base-Backbone interact. energy: -0.062
local terms energy: -285.960303
where:
bonds (distance) C4'-P energy: -48.538
bonds (distance) P-C4' energy: -53.669
flat angles C4'-P-C4' energy: -64.518
flat angles P-C4'-P energy: -47.394
tors. eta vs tors. theta energy: -71.842
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: 4
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -952.132032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.132032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.177695 (E_RNA)
where:
Base-Base interactions energy: -663.047
where: short stacking energy: -260.574
Base-Backbone interact. energy: -0.237
local terms energy: -289.893724
where:
bonds (distance) C4'-P energy: -53.875
bonds (distance) P-C4' energy: -64.041
flat angles C4'-P-C4' energy: -63.066
flat angles P-C4'-P energy: -42.744
tors. eta vs tors. theta energy: -66.169
Dist. restrs. and SS energy: 1.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -1347.462862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.462862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.489262 (E_RNA)
where:
Base-Base interactions energy: -950.739
where: short stacking energy: -404.754
Base-Backbone interact. energy: -1.543
local terms energy: -396.207278
where:
bonds (distance) C4'-P energy: -67.164
bonds (distance) P-C4' energy: -73.788
flat angles C4'-P-C4' energy: -75.972
flat angles P-C4'-P energy: -58.862
tors. eta vs tors. theta energy: -120.422
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: 2, replica: 7
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -1311.809504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.809504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.669129 (E_RNA)
where:
Base-Base interactions energy: -941.869
where: short stacking energy: -367.959
Base-Backbone interact. energy: 1.430
local terms energy: -372.230061
where:
bonds (distance) C4'-P energy: -79.147
bonds (distance) P-C4' energy: -66.125
flat angles C4'-P-C4' energy: -72.125
flat angles P-C4'-P energy: -47.024
tors. eta vs tors. theta energy: -107.810
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: 3, replica: 10
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -1248.132952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.132952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.783073 (E_RNA)
where:
Base-Base interactions energy: -897.612
where: short stacking energy: -353.408
Base-Backbone interact. energy: -0.889
local terms energy: -350.281752
where:
bonds (distance) C4'-P energy: -63.396
bonds (distance) P-C4' energy: -63.026
flat angles C4'-P-C4' energy: -68.205
flat angles P-C4'-P energy: -60.434
tors. eta vs tors. theta energy: -95.220
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -1197.752139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.752139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.323843 (E_RNA)
where:
Base-Base interactions energy: -847.999
where: short stacking energy: -362.007
Base-Backbone interact. energy: -0.980
local terms energy: -349.344286
where:
bonds (distance) C4'-P energy: -51.199
bonds (distance) P-C4' energy: -66.533
flat angles C4'-P-C4' energy: -75.497
flat angles P-C4'-P energy: -55.696
tors. eta vs tors. theta energy: -100.419
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: 5, replica: 5
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -1197.626676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.626676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.368387 (E_RNA)
where:
Base-Base interactions energy: -842.000
where: short stacking energy: -360.766
Base-Backbone interact. energy: -0.612
local terms energy: -356.756921
where:
bonds (distance) C4'-P energy: -64.773
bonds (distance) P-C4' energy: -68.951
flat angles C4'-P-C4' energy: -77.679
flat angles P-C4'-P energy: -49.282
tors. eta vs tors. theta energy: -96.073
Dist. restrs. and SS energy: 1.742 (S_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: 218
Temperature: 1.150000
Total energy: -1108.781101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.781101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.676140 (E_RNA)
where:
Base-Base interactions energy: -780.180
where: short stacking energy: -320.743
Base-Backbone interact. energy: -0.854
local terms energy: -328.641922
where:
bonds (distance) C4'-P energy: -62.804
bonds (distance) P-C4' energy: -53.850
flat angles C4'-P-C4' energy: -69.307
flat angles P-C4'-P energy: -51.027
tors. eta vs tors. theta energy: -91.654
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: 7, replica: 1
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -1097.143792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.143792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.757612 (E_RNA)
where:
Base-Base interactions energy: -773.454
where: short stacking energy: -320.072
Base-Backbone interact. energy: -2.702
local terms energy: -321.601878
where:
bonds (distance) C4'-P energy: -46.910
bonds (distance) P-C4' energy: -64.836
flat angles C4'-P-C4' energy: -79.903
flat angles P-C4'-P energy: -37.378
tors. eta vs tors. theta energy: -92.575
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: 8, replica: 3
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -981.873474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.873474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.366667 (E_RNA)
where:
Base-Base interactions energy: -675.389
where: short stacking energy: -270.475
Base-Backbone interact. energy: -1.661
local terms energy: -307.316472
where:
bonds (distance) C4'-P energy: -49.709
bonds (distance) P-C4' energy: -66.802
flat angles C4'-P-C4' energy: -63.740
flat angles P-C4'-P energy: -47.816
tors. eta vs tors. theta energy: -79.249
Dist. restrs. and SS energy: 2.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -962.119251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.119251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.538956 (E_RNA)
where:
Base-Base interactions energy: -710.007
where: short stacking energy: -291.966
Base-Backbone interact. energy: 1.842
local terms energy: -256.373983
where:
bonds (distance) C4'-P energy: -48.421
bonds (distance) P-C4' energy: -51.474
flat angles C4'-P-C4' energy: -45.765
flat angles P-C4'-P energy: -35.556
tors. eta vs tors. theta energy: -75.158
Dist. restrs. and SS energy: 2.420 (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: 2
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -942.946917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.946917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.314780 (E_RNA)
where:
Base-Base interactions energy: -673.189
where: short stacking energy: -268.200
Base-Backbone interact. energy: 4.059
local terms energy: -276.185375
where:
bonds (distance) C4'-P energy: -38.840
bonds (distance) P-C4' energy: -54.961
flat angles C4'-P-C4' energy: -70.073
flat angles P-C4'-P energy: -36.951
tors. eta vs tors. theta energy: -75.360
Dist. restrs. and SS energy: 2.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1337.133692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.133692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.895596 (E_RNA)
where:
Base-Base interactions energy: -937.137
where: short stacking energy: -377.416
Base-Backbone interact. energy: -1.701
local terms energy: -399.057494
where:
bonds (distance) C4'-P energy: -72.659
bonds (distance) P-C4' energy: -76.252
flat angles C4'-P-C4' energy: -80.631
flat angles P-C4'-P energy: -60.106
tors. eta vs tors. theta energy: -109.410
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: 2, replica: 7
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -1297.428517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.428517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.620713 (E_RNA)
where:
Base-Base interactions energy: -916.235
where: short stacking energy: -374.299
Base-Backbone interact. energy: -0.588
local terms energy: -380.797138
where:
bonds (distance) C4'-P energy: -73.247
bonds (distance) P-C4' energy: -71.882
flat angles C4'-P-C4' energy: -79.538
flat angles P-C4'-P energy: -46.812
tors. eta vs tors. theta energy: -109.319
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: 10
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -1237.969557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.969557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.562720 (E_RNA)
where:
Base-Base interactions energy: -893.076
where: short stacking energy: -355.757
Base-Backbone interact. energy: -2.724
local terms energy: -343.762372
where:
bonds (distance) C4'-P energy: -55.780
bonds (distance) P-C4' energy: -61.069
flat angles C4'-P-C4' energy: -80.428
flat angles P-C4'-P energy: -45.514
tors. eta vs tors. theta energy: -100.971
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: 4, replica: 5
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -1214.674490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.674490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.316226 (E_RNA)
where:
Base-Base interactions energy: -853.546
where: short stacking energy: -353.952
Base-Backbone interact. energy: 0.059
local terms energy: -361.829387
where:
bonds (distance) C4'-P energy: -64.361
bonds (distance) P-C4' energy: -66.087
flat angles C4'-P-C4' energy: -78.320
flat angles P-C4'-P energy: -48.051
tors. eta vs tors. theta energy: -105.010
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: 8
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -1183.402782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.402782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.426670 (E_RNA)
where:
Base-Base interactions energy: -832.797
where: short stacking energy: -342.626
Base-Backbone interact. energy: -0.126
local terms energy: -351.502771
where:
bonds (distance) C4'-P energy: -54.091
bonds (distance) P-C4' energy: -65.461
flat angles C4'-P-C4' energy: -77.744
flat angles P-C4'-P energy: -54.462
tors. eta vs tors. theta energy: -99.745
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: 6, replica: 6
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -1112.645368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.645368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.321252 (E_RNA)
where:
Base-Base interactions energy: -772.843
where: short stacking energy: -325.942
Base-Backbone interact. energy: 1.805
local terms energy: -342.282943
where:
bonds (distance) C4'-P energy: -58.914
bonds (distance) P-C4' energy: -72.299
flat angles C4'-P-C4' energy: -70.266
flat angles P-C4'-P energy: -50.290
tors. eta vs tors. theta energy: -90.515
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: 1
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -1096.899717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.899717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.217069 (E_RNA)
where:
Base-Base interactions energy: -778.592
where: short stacking energy: -319.649
Base-Backbone interact. energy: 0.633
local terms energy: -320.257868
where:
bonds (distance) C4'-P energy: -58.603
bonds (distance) P-C4' energy: -59.498
flat angles C4'-P-C4' energy: -70.388
flat angles P-C4'-P energy: -43.973
tors. eta vs tors. theta energy: -87.796
Dist. restrs. and SS energy: 1.317 (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: 3
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -990.510896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.510896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.793536 (E_RNA)
where:
Base-Base interactions energy: -686.322
where: short stacking energy: -281.651
Base-Backbone interact. energy: -0.521
local terms energy: -304.950256
where:
bonds (distance) C4'-P energy: -41.671
bonds (distance) P-C4' energy: -66.039
flat angles C4'-P-C4' energy: -71.774
flat angles P-C4'-P energy: -44.084
tors. eta vs tors. theta energy: -81.383
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: 9, replica: 4
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -963.847197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.847197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.847819 (E_RNA)
where:
Base-Base interactions energy: -712.334
where: short stacking energy: -285.847
Base-Backbone interact. energy: 5.867
local terms energy: -259.380210
where:
bonds (distance) C4'-P energy: -47.934
bonds (distance) P-C4' energy: -53.847
flat angles C4'-P-C4' energy: -57.316
flat angles P-C4'-P energy: -33.725
tors. eta vs tors. theta energy: -66.558
Dist. restrs. and SS energy: 2.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -961.668258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.668258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.966984 (E_RNA)
where:
Base-Base interactions energy: -691.788
where: short stacking energy: -283.230
Base-Backbone interact. energy: -0.830
local terms energy: -272.349249
where:
bonds (distance) C4'-P energy: -52.978
bonds (distance) P-C4' energy: -49.436
flat angles C4'-P-C4' energy: -60.776
flat angles P-C4'-P energy: -34.474
tors. eta vs tors. theta energy: -74.685
Dist. restrs. and SS energy: 3.299 (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: 7
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -1326.264132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.264132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.332255 (E_RNA)
where:
Base-Base interactions energy: -943.540
where: short stacking energy: -382.801
Base-Backbone interact. energy: -0.978
local terms energy: -383.348413
where:
bonds (distance) C4'-P energy: -72.842
bonds (distance) P-C4' energy: -67.335
flat angles C4'-P-C4' energy: -77.617
flat angles P-C4'-P energy: -59.641
tors. eta vs tors. theta energy: -105.913
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -1320.988355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.988355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.505064 (E_RNA)
where:
Base-Base interactions energy: -940.860
where: short stacking energy: -387.101
Base-Backbone interact. energy: -1.653
local terms energy: -380.992490
where:
bonds (distance) C4'-P energy: -62.682
bonds (distance) P-C4' energy: -67.709
flat angles C4'-P-C4' energy: -78.946
flat angles P-C4'-P energy: -54.267
tors. eta vs tors. theta energy: -117.389
Dist. restrs. and SS energy: 2.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -1262.567238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.567238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.751870 (E_RNA)
where:
Base-Base interactions energy: -911.923
where: short stacking energy: -364.993
Base-Backbone interact. energy: 0.110
local terms energy: -351.938994
where:
bonds (distance) C4'-P energy: -56.857
bonds (distance) P-C4' energy: -66.354
flat angles C4'-P-C4' energy: -73.951
flat angles P-C4'-P energy: -54.198
tors. eta vs tors. theta energy: -100.578
Dist. restrs. and SS energy: 1.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -1204.796017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.796017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.593247 (E_RNA)
where:
Base-Base interactions energy: -850.291
where: short stacking energy: -353.868
Base-Backbone interact. energy: -0.817
local terms energy: -354.484803
where:
bonds (distance) C4'-P energy: -63.229
bonds (distance) P-C4' energy: -62.007
flat angles C4'-P-C4' energy: -76.501
flat angles P-C4'-P energy: -49.893
tors. eta vs tors. theta energy: -102.856
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -1156.219446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.219446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.379851 (E_RNA)
where:
Base-Base interactions energy: -813.941
where: short stacking energy: -351.893
Base-Backbone interact. energy: -1.394
local terms energy: -342.045063
where:
bonds (distance) C4'-P energy: -68.037
bonds (distance) P-C4' energy: -56.509
flat angles C4'-P-C4' energy: -71.849
flat angles P-C4'-P energy: -45.980
tors. eta vs tors. theta energy: -99.671
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: 6
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -1098.734846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.734846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.969744 (E_RNA)
where:
Base-Base interactions energy: -782.289
where: short stacking energy: -323.078
Base-Backbone interact. energy: -1.351
local terms energy: -317.329782
where:
bonds (distance) C4'-P energy: -58.909
bonds (distance) P-C4' energy: -57.594
flat angles C4'-P-C4' energy: -65.858
flat angles P-C4'-P energy: -44.079
tors. eta vs tors. theta energy: -90.890
Dist. restrs. and SS energy: 2.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -1092.756156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.756156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.366561 (E_RNA)
where:
Base-Base interactions energy: -780.051
where: short stacking energy: -321.490
Base-Backbone interact. energy: -0.037
local terms energy: -313.278795
where:
bonds (distance) C4'-P energy: -46.750
bonds (distance) P-C4' energy: -59.417
flat angles C4'-P-C4' energy: -71.664
flat angles P-C4'-P energy: -48.404
tors. eta vs tors. theta energy: -87.043
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: 8, replica: 3
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -1024.708447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.708447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.178725 (E_RNA)
where:
Base-Base interactions energy: -715.343
where: short stacking energy: -287.006
Base-Backbone interact. energy: 0.683
local terms energy: -314.110904
where:
bonds (distance) C4'-P energy: -55.052
bonds (distance) P-C4' energy: -69.158
flat angles C4'-P-C4' energy: -68.642
flat angles P-C4'-P energy: -45.577
tors. eta vs tors. theta energy: -75.683
Dist. restrs. and SS energy: 2.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -965.326964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.326964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.153606 (E_RNA)
where:
Base-Base interactions energy: -684.562
where: short stacking energy: -276.943
Base-Backbone interact. energy: 0.237
local terms energy: -282.828319
where:
bonds (distance) C4'-P energy: -51.432
bonds (distance) P-C4' energy: -55.501
flat angles C4'-P-C4' energy: -69.033
flat angles P-C4'-P energy: -32.191
tors. eta vs tors. theta energy: -74.670
Dist. restrs. and SS energy: 1.827 (S_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: 220
Temperature: 1.350000
Total energy: -919.742905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.742905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.241582 (E_RNA)
where:
Base-Base interactions energy: -639.719
where: short stacking energy: -274.494
Base-Backbone interact. energy: 2.190
local terms energy: -284.712382
where:
bonds (distance) C4'-P energy: -51.674
bonds (distance) P-C4' energy: -56.281
flat angles C4'-P-C4' energy: -74.388
flat angles P-C4'-P energy: -31.926
tors. eta vs tors. theta energy: -70.442
Dist. restrs. and SS energy: 2.499 (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: 7
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -1310.410421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.410421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.575098 (E_RNA)
where:
Base-Base interactions energy: -929.216
where: short stacking energy: -379.995
Base-Backbone interact. energy: 0.696
local terms energy: -382.054982
where:
bonds (distance) C4'-P energy: -73.248
bonds (distance) P-C4' energy: -67.335
flat angles C4'-P-C4' energy: -77.515
flat angles P-C4'-P energy: -53.846
tors. eta vs tors. theta energy: -110.111
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -1325.428183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.428183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.672642 (E_RNA)
where:
Base-Base interactions energy: -931.712
where: short stacking energy: -386.890
Base-Backbone interact. energy: 0.386
local terms energy: -395.346401
where:
bonds (distance) C4'-P energy: -70.865
bonds (distance) P-C4' energy: -70.182
flat angles C4'-P-C4' energy: -78.896
flat angles P-C4'-P energy: -54.540
tors. eta vs tors. theta energy: -120.863
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -1248.677933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.677933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.774919 (E_RNA)
where:
Base-Base interactions energy: -891.846
where: short stacking energy: -364.577
Base-Backbone interact. energy: -0.811
local terms energy: -357.118371
where:
bonds (distance) C4'-P energy: -56.535
bonds (distance) P-C4' energy: -70.286
flat angles C4'-P-C4' energy: -75.354
flat angles P-C4'-P energy: -49.759
tors. eta vs tors. theta energy: -105.185
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: 4, replica: 8
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -1185.328184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.328184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.706351 (E_RNA)
where:
Base-Base interactions energy: -831.910
where: short stacking energy: -344.066
Base-Backbone interact. energy: -0.607
local terms energy: -353.188996
where:
bonds (distance) C4'-P energy: -64.039
bonds (distance) P-C4' energy: -58.756
flat angles C4'-P-C4' energy: -76.086
flat angles P-C4'-P energy: -49.808
tors. eta vs tors. theta energy: -104.499
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -1173.405368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.405368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.098779 (E_RNA)
where:
Base-Base interactions energy: -832.407
where: short stacking energy: -335.724
Base-Backbone interact. energy: -0.439
local terms energy: -341.252915
where:
bonds (distance) C4'-P energy: -63.332
bonds (distance) P-C4' energy: -61.185
flat angles C4'-P-C4' energy: -76.194
flat angles P-C4'-P energy: -48.910
tors. eta vs tors. theta energy: -91.631
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: 221
Temperature: 1.150000
Total energy: -1074.425039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.425039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.715202 (E_RNA)
where:
Base-Base interactions energy: -769.567
where: short stacking energy: -316.840
Base-Backbone interact. energy: -1.010
local terms energy: -305.138428
where:
bonds (distance) C4'-P energy: -58.430
bonds (distance) P-C4' energy: -50.841
flat angles C4'-P-C4' energy: -66.429
flat angles P-C4'-P energy: -47.699
tors. eta vs tors. theta energy: -81.740
Dist. restrs. and SS energy: 1.290 (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: 1
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -1083.860451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.860451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.955379 (E_RNA)
where:
Base-Base interactions energy: -751.489
where: short stacking energy: -304.353
Base-Backbone interact. energy: -1.418
local terms energy: -332.048341
where:
bonds (distance) C4'-P energy: -66.290
bonds (distance) P-C4' energy: -66.941
flat angles C4'-P-C4' energy: -72.395
flat angles P-C4'-P energy: -41.667
tors. eta vs tors. theta energy: -84.755
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: 8, replica: 2
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -1002.673454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.673454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.076626 (E_RNA)
where:
Base-Base interactions energy: -717.696
where: short stacking energy: -302.844
Base-Backbone interact. energy: 0.329
local terms energy: -285.709583
where:
bonds (distance) C4'-P energy: -44.653
bonds (distance) P-C4' energy: -63.517
flat angles C4'-P-C4' energy: -65.435
flat angles P-C4'-P energy: -36.507
tors. eta vs tors. theta energy: -75.597
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: 9, replica: 3
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -973.265631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.265631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.069022 (E_RNA)
where:
Base-Base interactions energy: -685.245
where: short stacking energy: -266.740
Base-Backbone interact. energy: -1.719
local terms energy: -287.105090
where:
bonds (distance) C4'-P energy: -45.306
bonds (distance) P-C4' energy: -58.027
flat angles C4'-P-C4' energy: -69.027
flat angles P-C4'-P energy: -41.740
tors. eta vs tors. theta energy: -73.005
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: 10, replica: 4
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -931.313924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.313924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.029512 (E_RNA)
where:
Base-Base interactions energy: -654.330
where: short stacking energy: -260.240
Base-Backbone interact. energy: -0.165
local terms energy: -278.534689
where:
bonds (distance) C4'-P energy: -53.825
bonds (distance) P-C4' energy: -56.350
flat angles C4'-P-C4' energy: -53.529
flat angles P-C4'-P energy: -46.119
tors. eta vs tors. theta energy: -68.712
Dist. restrs. and SS energy: 1.716 (S_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: 222
Temperature: 0.900000
Total energy: -1358.088858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.088858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.532487 (E_RNA)
where:
Base-Base interactions energy: -963.816
where: short stacking energy: -387.557
Base-Backbone interact. energy: -1.158
local terms energy: -393.558820
where:
bonds (distance) C4'-P energy: -69.595
bonds (distance) P-C4' energy: -70.375
flat angles C4'-P-C4' energy: -73.710
flat angles P-C4'-P energy: -58.763
tors. eta vs tors. theta energy: -121.116
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: 2, replica: 7
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -1286.940184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.940184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.210206 (E_RNA)
where:
Base-Base interactions energy: -917.685
where: short stacking energy: -370.138
Base-Backbone interact. energy: 0.045
local terms energy: -369.569440
where:
bonds (distance) C4'-P energy: -56.423
bonds (distance) P-C4' energy: -68.596
flat angles C4'-P-C4' energy: -71.934
flat angles P-C4'-P energy: -58.349
tors. eta vs tors. theta energy: -114.268
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -1298.679010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.679010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.388866 (E_RNA)
where:
Base-Base interactions energy: -942.482
where: short stacking energy: -371.749
Base-Backbone interact. energy: -1.907
local terms energy: -355.000440
where:
bonds (distance) C4'-P energy: -63.509
bonds (distance) P-C4' energy: -62.766
flat angles C4'-P-C4' energy: -69.683
flat angles P-C4'-P energy: -57.013
tors. eta vs tors. theta energy: -102.030
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: 4, replica: 8
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -1174.419093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.419093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.196349 (E_RNA)
where:
Base-Base interactions energy: -810.637
where: short stacking energy: -341.299
Base-Backbone interact. energy: 0.709
local terms energy: -365.267429
where:
bonds (distance) C4'-P energy: -66.155
bonds (distance) P-C4' energy: -74.033
flat angles C4'-P-C4' energy: -79.703
flat angles P-C4'-P energy: -52.759
tors. eta vs tors. theta energy: -92.618
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: 5, replica: 5
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -1194.034986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.034986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.437524 (E_RNA)
where:
Base-Base interactions energy: -857.634
where: short stacking energy: -348.940
Base-Backbone interact. energy: -0.412
local terms energy: -336.391708
where:
bonds (distance) C4'-P energy: -58.997
bonds (distance) P-C4' energy: -61.706
flat angles C4'-P-C4' energy: -62.720
flat angles P-C4'-P energy: -54.311
tors. eta vs tors. theta energy: -98.657
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: 6
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -1097.192020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.192020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.044272 (E_RNA)
where:
Base-Base interactions energy: -780.619
where: short stacking energy: -337.221
Base-Backbone interact. energy: -1.445
local terms energy: -315.980065
where:
bonds (distance) C4'-P energy: -58.320
bonds (distance) P-C4' energy: -45.992
flat angles C4'-P-C4' energy: -74.152
flat angles P-C4'-P energy: -48.034
tors. eta vs tors. theta energy: -89.482
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: 7, replica: 1
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -1083.697989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.697989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.002075 (E_RNA)
where:
Base-Base interactions energy: -763.006
where: short stacking energy: -320.913
Base-Backbone interact. energy: -0.797
local terms energy: -321.198479
where:
bonds (distance) C4'-P energy: -47.649
bonds (distance) P-C4' energy: -56.951
flat angles C4'-P-C4' energy: -77.320
flat angles P-C4'-P energy: -45.545
tors. eta vs tors. theta energy: -93.733
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -994.506608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.506608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.704731 (E_RNA)
where:
Base-Base interactions energy: -703.967
where: short stacking energy: -295.614
Base-Backbone interact. energy: -0.054
local terms energy: -293.683747
where:
bonds (distance) C4'-P energy: -53.235
bonds (distance) P-C4' energy: -55.154
flat angles C4'-P-C4' energy: -68.207
flat angles P-C4'-P energy: -43.465
tors. eta vs tors. theta energy: -73.623
Dist. restrs. and SS energy: 3.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -940.153191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.153191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.011199 (E_RNA)
where:
Base-Base interactions energy: -681.224
where: short stacking energy: -262.589
Base-Backbone interact. energy: -2.028
local terms energy: -259.215448
where:
bonds (distance) C4'-P energy: -59.666
bonds (distance) P-C4' energy: -40.251
flat angles C4'-P-C4' energy: -61.984
flat angles P-C4'-P energy: -39.101
tors. eta vs tors. theta energy: -58.214
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -897.657157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.657157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.207976 (E_RNA)
where:
Base-Base interactions energy: -619.641
where: short stacking energy: -241.052
Base-Backbone interact. energy: -1.045
local terms energy: -281.522602
where:
bonds (distance) C4'-P energy: -59.416
bonds (distance) P-C4' energy: -48.575
flat angles C4'-P-C4' energy: -65.632
flat angles P-C4'-P energy: -50.909
tors. eta vs tors. theta energy: -56.991
Dist. restrs. and SS energy: 4.551 (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: 9
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1345.297150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.297150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.587947 (E_RNA)
where:
Base-Base interactions energy: -941.547
where: short stacking energy: -382.518
Base-Backbone interact. energy: -1.332
local terms energy: -403.708884
where:
bonds (distance) C4'-P energy: -68.727
bonds (distance) P-C4' energy: -70.691
flat angles C4'-P-C4' energy: -82.207
flat angles P-C4'-P energy: -61.103
tors. eta vs tors. theta energy: -120.981
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: 2, replica: 10
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -1290.696124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.696124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.175851 (E_RNA)
where:
Base-Base interactions energy: -914.353
where: short stacking energy: -381.539
Base-Backbone interact. energy: -1.210
local terms energy: -376.612365
where:
bonds (distance) C4'-P energy: -67.401
bonds (distance) P-C4' energy: -75.487
flat angles C4'-P-C4' energy: -76.022
flat angles P-C4'-P energy: -53.192
tors. eta vs tors. theta energy: -104.510
Dist. restrs. and SS energy: 1.480 (S_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: 223
Temperature: 1.000000
Total energy: -1275.639519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.639519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.507815 (E_RNA)
where:
Base-Base interactions energy: -919.020
where: short stacking energy: -380.870
Base-Backbone interact. energy: -1.194
local terms energy: -356.293627
where:
bonds (distance) C4'-P energy: -64.908
bonds (distance) P-C4' energy: -52.348
flat angles C4'-P-C4' energy: -73.580
flat angles P-C4'-P energy: -52.726
tors. eta vs tors. theta energy: -112.732
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: 4, replica: 5
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -1219.630446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.630446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.675674 (E_RNA)
where:
Base-Base interactions energy: -866.195
where: short stacking energy: -360.807
Base-Backbone interact. energy: 0.935
local terms energy: -355.416428
where:
bonds (distance) C4'-P energy: -60.304
bonds (distance) P-C4' energy: -70.036
flat angles C4'-P-C4' energy: -70.780
flat angles P-C4'-P energy: -43.563
tors. eta vs tors. theta energy: -110.733
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: 8
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -1182.035493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.035493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.630401 (E_RNA)
where:
Base-Base interactions energy: -850.823
where: short stacking energy: -369.357
Base-Backbone interact. energy: -0.219
local terms energy: -331.588386
where:
bonds (distance) C4'-P energy: -55.662
bonds (distance) P-C4' energy: -58.835
flat angles C4'-P-C4' energy: -73.105
flat angles P-C4'-P energy: -40.927
tors. eta vs tors. theta energy: -103.059
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -1096.370367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.370367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.827193 (E_RNA)
where:
Base-Base interactions energy: -774.965
where: short stacking energy: -317.250
Base-Backbone interact. energy: -1.025
local terms energy: -321.837653
where:
bonds (distance) C4'-P energy: -60.236
bonds (distance) P-C4' energy: -70.243
flat angles C4'-P-C4' energy: -61.549
flat angles P-C4'-P energy: -47.883
tors. eta vs tors. theta energy: -81.926
Dist. restrs. and SS energy: 1.457 (S_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: 223
Temperature: 1.200000
Total energy: -1110.529257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.529257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.484546 (E_RNA)
where:
Base-Base interactions energy: -791.116
where: short stacking energy: -330.039
Base-Backbone interact. energy: -2.331
local terms energy: -322.220167
where:
bonds (distance) C4'-P energy: -57.891
bonds (distance) P-C4' energy: -61.628
flat angles C4'-P-C4' energy: -60.756
flat angles P-C4'-P energy: -51.783
tors. eta vs tors. theta energy: -90.161
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.183 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -985.533149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.533149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.335264 (E_RNA)
where:
Base-Base interactions energy: -699.005
where: short stacking energy: -270.779
Base-Backbone interact. energy: 3.057
local terms energy: -291.996452
where:
bonds (distance) C4'-P energy: -50.171
bonds (distance) P-C4' energy: -57.630
flat angles C4'-P-C4' energy: -71.815
flat angles P-C4'-P energy: -44.015
tors. eta vs tors. theta energy: -68.366
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -951.239057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.239057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.565781 (E_RNA)
where:
Base-Base interactions energy: -662.562
where: short stacking energy: -264.950
Base-Backbone interact. energy: -0.188
local terms energy: -296.816246
where:
bonds (distance) C4'-P energy: -48.157
bonds (distance) P-C4' energy: -56.945
flat angles C4'-P-C4' energy: -72.087
flat angles P-C4'-P energy: -50.136
tors. eta vs tors. theta energy: -69.492
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: 10, replica: 4
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -923.456180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.456180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.174858 (E_RNA)
where:
Base-Base interactions energy: -675.285
where: short stacking energy: -275.776
Base-Backbone interact. energy: 5.134
local terms energy: -255.024278
where:
bonds (distance) C4'-P energy: -49.679
bonds (distance) P-C4' energy: -57.071
flat angles C4'-P-C4' energy: -49.802
flat angles P-C4'-P energy: -32.325
tors. eta vs tors. theta energy: -66.148
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: 1, replica: 10
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1313.504574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.504574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.290938 (E_RNA)
where:
Base-Base interactions energy: -936.934
where: short stacking energy: -379.145
Base-Backbone interact. energy: -0.632
local terms energy: -376.724948
where:
bonds (distance) C4'-P energy: -66.376
bonds (distance) P-C4' energy: -78.408
flat angles C4'-P-C4' energy: -73.528
flat angles P-C4'-P energy: -51.427
tors. eta vs tors. theta energy: -106.986
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: 2, replica: 9
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -1311.235177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.235177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.944710 (E_RNA)
where:
Base-Base interactions energy: -930.752
where: short stacking energy: -382.034
Base-Backbone interact. energy: -1.558
local terms energy: -379.633971
where:
bonds (distance) C4'-P energy: -72.677
bonds (distance) P-C4' energy: -75.282
flat angles C4'-P-C4' energy: -74.796
flat angles P-C4'-P energy: -47.585
tors. eta vs tors. theta energy: -109.294
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: 3, replica: 7
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -1272.784148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.784148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.206452 (E_RNA)
where:
Base-Base interactions energy: -908.671
where: short stacking energy: -370.274
Base-Backbone interact. energy: -1.175
local terms energy: -363.360807
where:
bonds (distance) C4'-P energy: -67.021
bonds (distance) P-C4' energy: -70.087
flat angles C4'-P-C4' energy: -70.205
flat angles P-C4'-P energy: -50.062
tors. eta vs tors. theta energy: -105.986
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -1210.284792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.284792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.723837 (E_RNA)
where:
Base-Base interactions energy: -852.593
where: short stacking energy: -359.216
Base-Backbone interact. energy: 0.086
local terms energy: -358.215878
where:
bonds (distance) C4'-P energy: -56.774
bonds (distance) P-C4' energy: -64.655
flat angles C4'-P-C4' energy: -80.775
flat angles P-C4'-P energy: -46.698
tors. eta vs tors. theta energy: -109.314
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: 8
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -1156.657446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.657446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.317122 (E_RNA)
where:
Base-Base interactions energy: -814.380
where: short stacking energy: -342.542
Base-Backbone interact. energy: 0.413
local terms energy: -343.349723
where:
bonds (distance) C4'-P energy: -54.582
bonds (distance) P-C4' energy: -66.846
flat angles C4'-P-C4' energy: -73.226
flat angles P-C4'-P energy: -51.077
tors. eta vs tors. theta energy: -97.619
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: 6
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -1114.711691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.711691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.262603 (E_RNA)
where:
Base-Base interactions energy: -785.997
where: short stacking energy: -314.174
Base-Backbone interact. energy: -0.037
local terms energy: -329.229279
where:
bonds (distance) C4'-P energy: -63.237
bonds (distance) P-C4' energy: -62.723
flat angles C4'-P-C4' energy: -60.998
flat angles P-C4'-P energy: -44.082
tors. eta vs tors. theta energy: -98.190
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: 1
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -1067.673973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.673973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.979904 (E_RNA)
where:
Base-Base interactions energy: -767.614
where: short stacking energy: -328.454
Base-Backbone interact. energy: -0.647
local terms energy: -302.231639
where:
bonds (distance) C4'-P energy: -44.039
bonds (distance) P-C4' energy: -65.638
flat angles C4'-P-C4' energy: -59.447
flat angles P-C4'-P energy: -41.113
tors. eta vs tors. theta energy: -91.994
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -962.925300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.925300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.678593 (E_RNA)
where:
Base-Base interactions energy: -652.027
where: short stacking energy: -267.301
Base-Backbone interact. energy: 3.824
local terms energy: -321.891713
where:
bonds (distance) C4'-P energy: -62.069
bonds (distance) P-C4' energy: -72.018
flat angles C4'-P-C4' energy: -65.374
flat angles P-C4'-P energy: -46.663
tors. eta vs tors. theta energy: -75.767
Dist. restrs. and SS energy: 6.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -963.319622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.319622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.522702 (E_RNA)
where:
Base-Base interactions energy: -681.123
where: short stacking energy: -271.477
Base-Backbone interact. energy: -1.726
local terms energy: -282.673207
where:
bonds (distance) C4'-P energy: -50.418
bonds (distance) P-C4' energy: -66.431
flat angles C4'-P-C4' energy: -55.825
flat angles P-C4'-P energy: -37.985
tors. eta vs tors. theta energy: -72.014
Dist. restrs. and SS energy: 2.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -915.912457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.912457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.366271 (E_RNA)
where:
Base-Base interactions energy: -631.798
where: short stacking energy: -248.017
Base-Backbone interact. energy: -1.572
local terms energy: -285.996676
where:
bonds (distance) C4'-P energy: -56.646
bonds (distance) P-C4' energy: -61.070
flat angles C4'-P-C4' energy: -59.031
flat angles P-C4'-P energy: -40.930
tors. eta vs tors. theta energy: -68.320
Dist. restrs. and SS energy: 3.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1290.182096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.182096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.359254 (E_RNA)
where:
Base-Base interactions energy: -929.010
where: short stacking energy: -384.314
Base-Backbone interact. energy: -1.708
local terms energy: -359.641063
where:
bonds (distance) C4'-P energy: -53.839
bonds (distance) P-C4' energy: -68.984
flat angles C4'-P-C4' energy: -76.379
flat angles P-C4'-P energy: -55.557
tors. eta vs tors. theta energy: -104.882
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -1285.510018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.510018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.870953 (E_RNA)
where:
Base-Base interactions energy: -908.645
where: short stacking energy: -373.250
Base-Backbone interact. energy: -0.348
local terms energy: -376.878194
where:
bonds (distance) C4'-P energy: -65.175
bonds (distance) P-C4' energy: -69.172
flat angles C4'-P-C4' energy: -79.080
flat angles P-C4'-P energy: -55.011
tors. eta vs tors. theta energy: -108.440
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -1299.193560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.193560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.728380 (E_RNA)
where:
Base-Base interactions energy: -920.879
where: short stacking energy: -370.504
Base-Backbone interact. energy: -2.380
local terms energy: -377.468809
where:
bonds (distance) C4'-P energy: -69.369
bonds (distance) P-C4' energy: -68.441
flat angles C4'-P-C4' energy: -76.956
flat angles P-C4'-P energy: -50.302
tors. eta vs tors. theta energy: -112.402
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -1225.979245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.979245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.326344 (E_RNA)
where:
Base-Base interactions energy: -875.024
where: short stacking energy: -361.853
Base-Backbone interact. energy: -0.600
local terms energy: -350.702716
where:
bonds (distance) C4'-P energy: -57.345
bonds (distance) P-C4' energy: -62.847
flat angles C4'-P-C4' energy: -80.531
flat angles P-C4'-P energy: -46.908
tors. eta vs tors. theta energy: -103.072
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: 5
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -1158.852376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.852376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.819467 (E_RNA)
where:
Base-Base interactions energy: -828.495
where: short stacking energy: -358.382
Base-Backbone interact. energy: -0.406
local terms energy: -330.918277
where:
bonds (distance) C4'-P energy: -57.679
bonds (distance) P-C4' energy: -56.064
flat angles C4'-P-C4' energy: -71.478
flat angles P-C4'-P energy: -47.335
tors. eta vs tors. theta energy: -98.363
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: 6, replica: 1
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -1095.134736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.134736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.014315 (E_RNA)
where:
Base-Base interactions energy: -774.790
where: short stacking energy: -335.736
Base-Backbone interact. energy: -0.620
local terms energy: -320.604076
where:
bonds (distance) C4'-P energy: -62.645
bonds (distance) P-C4' energy: -59.984
flat angles C4'-P-C4' energy: -69.390
flat angles P-C4'-P energy: -46.692
tors. eta vs tors. theta energy: -81.894
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: 7, replica: 6
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -1069.219269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.219269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.353426 (E_RNA)
where:
Base-Base interactions energy: -762.265
where: short stacking energy: -314.445
Base-Backbone interact. energy: -0.963
local terms energy: -307.124902
where:
bonds (distance) C4'-P energy: -64.370
bonds (distance) P-C4' energy: -60.561
flat angles C4'-P-C4' energy: -64.407
flat angles P-C4'-P energy: -39.786
tors. eta vs tors. theta energy: -78.001
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: 8, replica: 3
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -956.241546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.241546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.096784 (E_RNA)
where:
Base-Base interactions energy: -686.701
where: short stacking energy: -268.755
Base-Backbone interact. energy: 0.413
local terms energy: -270.809026
where:
bonds (distance) C4'-P energy: -54.459
bonds (distance) P-C4' energy: -62.096
flat angles C4'-P-C4' energy: -44.342
flat angles P-C4'-P energy: -45.713
tors. eta vs tors. theta energy: -64.199
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: 9, replica: 4
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -946.227782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.227782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.127625 (E_RNA)
where:
Base-Base interactions energy: -671.949
where: short stacking energy: -275.158
Base-Backbone interact. energy: 0.330
local terms energy: -277.508715
where:
bonds (distance) C4'-P energy: -56.192
bonds (distance) P-C4' energy: -49.764
flat angles C4'-P-C4' energy: -68.844
flat angles P-C4'-P energy: -29.910
tors. eta vs tors. theta energy: -72.798
Dist. restrs. and SS energy: 2.900 (S_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: -907.541830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.541830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.093526 (E_RNA)
where:
Base-Base interactions energy: -671.815
where: short stacking energy: -253.126
Base-Backbone interact. energy: -0.366
local terms energy: -237.913237
where:
bonds (distance) C4'-P energy: -41.932
bonds (distance) P-C4' energy: -39.649
flat angles C4'-P-C4' energy: -56.992
flat angles P-C4'-P energy: -45.467
tors. eta vs tors. theta energy: -53.874
Dist. restrs. and SS energy: 2.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1289.976916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.976916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.795550 (E_RNA)
where:
Base-Base interactions energy: -912.919
where: short stacking energy: -355.325
Base-Backbone interact. energy: -1.779
local terms energy: -376.096931
where:
bonds (distance) C4'-P energy: -69.618
bonds (distance) P-C4' energy: -67.424
flat angles C4'-P-C4' energy: -78.539
flat angles P-C4'-P energy: -58.356
tors. eta vs tors. theta energy: -102.160
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: 2, replica: 7
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -1290.604351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.604351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.772928 (E_RNA)
where:
Base-Base interactions energy: -919.654
where: short stacking energy: -393.345
Base-Backbone interact. energy: -0.935
local terms energy: -371.184432
where:
bonds (distance) C4'-P energy: -67.971
bonds (distance) P-C4' energy: -69.411
flat angles C4'-P-C4' energy: -76.085
flat angles P-C4'-P energy: -50.169
tors. eta vs tors. theta energy: -107.549
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -1274.145889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.145889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.423184 (E_RNA)
where:
Base-Base interactions energy: -917.753
where: short stacking energy: -386.297
Base-Backbone interact. energy: -1.344
local terms energy: -356.326914
where:
bonds (distance) C4'-P energy: -54.145
bonds (distance) P-C4' energy: -54.624
flat angles C4'-P-C4' energy: -77.931
flat angles P-C4'-P energy: -53.164
tors. eta vs tors. theta energy: -116.463
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: 4, replica: 8
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -1206.120521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.120521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.488800 (E_RNA)
where:
Base-Base interactions energy: -856.264
where: short stacking energy: -355.164
Base-Backbone interact. energy: -0.168
local terms energy: -350.057027
where:
bonds (distance) C4'-P energy: -57.763
bonds (distance) P-C4' energy: -68.871
flat angles C4'-P-C4' energy: -71.531
flat angles P-C4'-P energy: -53.370
tors. eta vs tors. theta energy: -98.522
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -1182.564666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.564666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.913384 (E_RNA)
where:
Base-Base interactions energy: -834.081
where: short stacking energy: -346.117
Base-Backbone interact. energy: -0.095
local terms energy: -348.736924
where:
bonds (distance) C4'-P energy: -64.526
bonds (distance) P-C4' energy: -56.456
flat angles C4'-P-C4' energy: -73.461
flat angles P-C4'-P energy: -57.600
tors. eta vs tors. theta energy: -96.695
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -1097.440684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.440684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.021926 (E_RNA)
where:
Base-Base interactions energy: -772.689
where: short stacking energy: -335.144
Base-Backbone interact. energy: -1.286
local terms energy: -325.046649
where:
bonds (distance) C4'-P energy: -57.935
bonds (distance) P-C4' energy: -56.520
flat angles C4'-P-C4' energy: -71.498
flat angles P-C4'-P energy: -44.229
tors. eta vs tors. theta energy: -94.864
Dist. restrs. and SS energy: 1.581 (S_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: -1079.625787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.625787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.116844 (E_RNA)
where:
Base-Base interactions energy: -774.400
where: short stacking energy: -309.999
Base-Backbone interact. energy: -0.583
local terms energy: -305.134739
where:
bonds (distance) C4'-P energy: -53.850
bonds (distance) P-C4' energy: -56.009
flat angles C4'-P-C4' energy: -69.618
flat angles P-C4'-P energy: -40.828
tors. eta vs tors. theta energy: -84.829
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: 3
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -981.833367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.833367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.333880 (E_RNA)
where:
Base-Base interactions energy: -694.907
where: short stacking energy: -271.771
Base-Backbone interact. energy: 2.905
local terms energy: -291.332207
where:
bonds (distance) C4'-P energy: -41.011
bonds (distance) P-C4' energy: -60.936
flat angles C4'-P-C4' energy: -72.014
flat angles P-C4'-P energy: -43.616
tors. eta vs tors. theta energy: -73.755
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: 9, replica: 2
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -940.137119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.137119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.386516 (E_RNA)
where:
Base-Base interactions energy: -668.681
where: short stacking energy: -262.161
Base-Backbone interact. energy: -0.988
local terms energy: -273.717669
where:
bonds (distance) C4'-P energy: -47.503
bonds (distance) P-C4' energy: -64.632
flat angles C4'-P-C4' energy: -55.117
flat angles P-C4'-P energy: -46.357
tors. eta vs tors. theta energy: -60.109
Dist. restrs. and SS energy: 3.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -915.022595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.022595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.016454 (E_RNA)
where:
Base-Base interactions energy: -663.909
where: short stacking energy: -259.732
Base-Backbone interact. energy: -0.461
local terms energy: -254.646710
where:
bonds (distance) C4'-P energy: -53.762
bonds (distance) P-C4' energy: -45.230
flat angles C4'-P-C4' energy: -60.785
flat angles P-C4'-P energy: -30.714
tors. eta vs tors. theta energy: -64.155
Dist. restrs. and SS energy: 3.994 (S_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: 227
Temperature: 0.900000
Total energy: -1296.523332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.523332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.001372 (E_RNA)
where:
Base-Base interactions energy: -920.825
where: short stacking energy: -363.147
Base-Backbone interact. energy: 0.060
local terms energy: -376.236295
where:
bonds (distance) C4'-P energy: -68.892
bonds (distance) P-C4' energy: -68.792
flat angles C4'-P-C4' energy: -81.347
flat angles P-C4'-P energy: -53.942
tors. eta vs tors. theta energy: -103.263
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: 7
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -1296.083672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.083672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.484125 (E_RNA)
where:
Base-Base interactions energy: -921.734
where: short stacking energy: -380.296
Base-Backbone interact. energy: 1.061
local terms energy: -375.810844
where:
bonds (distance) C4'-P energy: -75.642
bonds (distance) P-C4' energy: -60.553
flat angles C4'-P-C4' energy: -80.334
flat angles P-C4'-P energy: -56.979
tors. eta vs tors. theta energy: -102.303
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: 9
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -1260.324353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.324353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.829420 (E_RNA)
where:
Base-Base interactions energy: -868.681
where: short stacking energy: -360.924
Base-Backbone interact. energy: -0.685
local terms energy: -391.463663
where:
bonds (distance) C4'-P energy: -75.183
bonds (distance) P-C4' energy: -70.212
flat angles C4'-P-C4' energy: -79.625
flat angles P-C4'-P energy: -52.521
tors. eta vs tors. theta energy: -113.922
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: 4, replica: 8
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -1227.823703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.823703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.148438 (E_RNA)
where:
Base-Base interactions energy: -871.915
where: short stacking energy: -368.789
Base-Backbone interact. energy: 0.209
local terms energy: -356.442322
where:
bonds (distance) C4'-P energy: -60.992
bonds (distance) P-C4' energy: -62.355
flat angles C4'-P-C4' energy: -78.028
flat angles P-C4'-P energy: -51.920
tors. eta vs tors. theta energy: -103.148
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -1141.893520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.893520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.301762 (E_RNA)
where:
Base-Base interactions energy: -813.033
where: short stacking energy: -345.165
Base-Backbone interact. energy: -0.613
local terms energy: -329.655022
where:
bonds (distance) C4'-P energy: -71.491
bonds (distance) P-C4' energy: -62.073
flat angles C4'-P-C4' energy: -62.199
flat angles P-C4'-P energy: -45.142
tors. eta vs tors. theta energy: -88.750
Dist. restrs. and SS energy: 1.408 (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: 1
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -1108.200795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.200795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.232189 (E_RNA)
where:
Base-Base interactions energy: -771.121
where: short stacking energy: -309.952
Base-Backbone interact. energy: -0.839
local terms energy: -338.272207
where:
bonds (distance) C4'-P energy: -59.559
bonds (distance) P-C4' energy: -69.572
flat angles C4'-P-C4' energy: -64.524
flat angles P-C4'-P energy: -52.598
tors. eta vs tors. theta energy: -92.019
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -1086.454492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.454492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.197585 (E_RNA)
where:
Base-Base interactions energy: -766.146
where: short stacking energy: -313.461
Base-Backbone interact. energy: 2.096
local terms energy: -324.147763
where:
bonds (distance) C4'-P energy: -60.983
bonds (distance) P-C4' energy: -66.267
flat angles C4'-P-C4' energy: -74.669
flat angles P-C4'-P energy: -40.924
tors. eta vs tors. theta energy: -81.306
Dist. restrs. and SS energy: 1.743 (S_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: 227
Temperature: 1.250000
Total energy: -969.691279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.691279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.202233 (E_RNA)
where:
Base-Base interactions energy: -681.992
where: short stacking energy: -284.675
Base-Backbone interact. energy: -1.452
local terms energy: -289.758022
where:
bonds (distance) C4'-P energy: -55.500
bonds (distance) P-C4' energy: -43.120
flat angles C4'-P-C4' energy: -66.197
flat angles P-C4'-P energy: -42.671
tors. eta vs tors. theta energy: -82.269
Dist. restrs. and SS energy: 3.511 (S_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: 227
Temperature: 1.300000
Total energy: -941.502323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.502323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.979873 (E_RNA)
where:
Base-Base interactions energy: -689.103
where: short stacking energy: -291.169
Base-Backbone interact. energy: -0.645
local terms energy: -253.231334
where:
bonds (distance) C4'-P energy: -48.273
bonds (distance) P-C4' energy: -45.822
flat angles C4'-P-C4' energy: -60.302
flat angles P-C4'-P energy: -33.695
tors. eta vs tors. theta energy: -65.140
Dist. restrs. and SS energy: 1.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -914.870641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.870641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.372919 (E_RNA)
where:
Base-Base interactions energy: -645.841
where: short stacking energy: -256.281
Base-Backbone interact. energy: 0.643
local terms energy: -272.175224
where:
bonds (distance) C4'-P energy: -57.116
bonds (distance) P-C4' energy: -52.989
flat angles C4'-P-C4' energy: -67.456
flat angles P-C4'-P energy: -25.942
tors. eta vs tors. theta energy: -68.671
Dist. restrs. and SS energy: 2.502 (S_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: 228
Temperature: 0.900000
Total energy: -1315.621616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.621616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.873276 (E_RNA)
where:
Base-Base interactions energy: -952.460
where: short stacking energy: -386.406
Base-Backbone interact. energy: -2.059
local terms energy: -361.353667
where:
bonds (distance) C4'-P energy: -57.021
bonds (distance) P-C4' energy: -71.072
flat angles C4'-P-C4' energy: -73.711
flat angles P-C4'-P energy: -48.975
tors. eta vs tors. theta energy: -110.574
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: 7
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -1274.111202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.111202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.973418 (E_RNA)
where:
Base-Base interactions energy: -905.945
where: short stacking energy: -372.419
Base-Backbone interact. energy: -1.102
local terms energy: -367.925787
where:
bonds (distance) C4'-P energy: -66.644
bonds (distance) P-C4' energy: -61.447
flat angles C4'-P-C4' energy: -78.172
flat angles P-C4'-P energy: -53.697
tors. eta vs tors. theta energy: -107.965
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: 9
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -1295.628501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.628501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.415748 (E_RNA)
where:
Base-Base interactions energy: -920.902
where: short stacking energy: -378.999
Base-Backbone interact. energy: -0.614
local terms energy: -374.900161
where:
bonds (distance) C4'-P energy: -69.391
bonds (distance) P-C4' energy: -64.528
flat angles C4'-P-C4' energy: -69.972
flat angles P-C4'-P energy: -55.977
tors. eta vs tors. theta energy: -115.033
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: 4, replica: 8
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -1222.973378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.973378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.049242 (E_RNA)
where:
Base-Base interactions energy: -846.194
where: short stacking energy: -352.739
Base-Backbone interact. energy: -0.364
local terms energy: -377.490592
where:
bonds (distance) C4'-P energy: -65.096
bonds (distance) P-C4' energy: -68.297
flat angles C4'-P-C4' energy: -82.375
flat angles P-C4'-P energy: -55.909
tors. eta vs tors. theta energy: -105.813
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: 5, replica: 5
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -1132.202129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.202129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.851869 (E_RNA)
where:
Base-Base interactions energy: -775.198
where: short stacking energy: -326.269
Base-Backbone interact. energy: -1.057
local terms energy: -357.596674
where:
bonds (distance) C4'-P energy: -73.203
bonds (distance) P-C4' energy: -58.087
flat angles C4'-P-C4' energy: -77.062
flat angles P-C4'-P energy: -55.771
tors. eta vs tors. theta energy: -93.475
Dist. restrs. and SS energy: 1.650 (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: 1
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -1121.987791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.987791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.347667 (E_RNA)
where:
Base-Base interactions energy: -790.226
where: short stacking energy: -331.895
Base-Backbone interact. energy: -0.267
local terms energy: -331.855103
where:
bonds (distance) C4'-P energy: -58.635
bonds (distance) P-C4' energy: -58.945
flat angles C4'-P-C4' energy: -69.234
flat angles P-C4'-P energy: -43.702
tors. eta vs tors. theta energy: -101.339
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: 228
Temperature: 1.200000
Total energy: -1112.137088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.137088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.690972 (E_RNA)
where:
Base-Base interactions energy: -804.107
where: short stacking energy: -313.950
Base-Backbone interact. energy: -0.813
local terms energy: -308.770550
where:
bonds (distance) C4'-P energy: -73.975
bonds (distance) P-C4' energy: -39.615
flat angles C4'-P-C4' energy: -68.148
flat angles P-C4'-P energy: -40.821
tors. eta vs tors. theta energy: -86.212
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -977.562537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.562537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.267008 (E_RNA)
where:
Base-Base interactions energy: -711.963
where: short stacking energy: -288.914
Base-Backbone interact. energy: 0.518
local terms energy: -267.821890
where:
bonds (distance) C4'-P energy: -45.155
bonds (distance) P-C4' energy: -46.835
flat angles C4'-P-C4' energy: -57.674
flat angles P-C4'-P energy: -46.120
tors. eta vs tors. theta energy: -72.039
Dist. restrs. and SS energy: 1.704 (S_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: 228
Temperature: 1.300000
Total energy: -933.601022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.601022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.657299 (E_RNA)
where:
Base-Base interactions energy: -666.444
where: short stacking energy: -270.689
Base-Backbone interact. energy: 2.738
local terms energy: -276.182386
where:
bonds (distance) C4'-P energy: -54.319
bonds (distance) P-C4' energy: -50.116
flat angles C4'-P-C4' energy: -61.422
flat angles P-C4'-P energy: -35.134
tors. eta vs tors. theta energy: -75.191
Dist. restrs. and SS energy: 2.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.231 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -936.577471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.577471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.187940 (E_RNA)
where:
Base-Base interactions energy: -670.440
where: short stacking energy: -259.387
Base-Backbone interact. energy: -0.257
local terms energy: -267.491216
where:
bonds (distance) C4'-P energy: -50.927
bonds (distance) P-C4' energy: -53.742
flat angles C4'-P-C4' energy: -64.593
flat angles P-C4'-P energy: -44.073
tors. eta vs tors. theta energy: -54.155
Dist. restrs. and SS energy: 1.610 (S_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: 229
Temperature: 0.900000
Total energy: -1310.525541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.525541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.217580 (E_RNA)
where:
Base-Base interactions energy: -924.628
where: short stacking energy: -369.598
Base-Backbone interact. energy: -1.055
local terms energy: -385.533918
where:
bonds (distance) C4'-P energy: -66.569
bonds (distance) P-C4' energy: -70.834
flat angles C4'-P-C4' energy: -84.005
flat angles P-C4'-P energy: -56.457
tors. eta vs tors. theta energy: -107.669
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: 2, replica: 9
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -1320.413685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.413685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.427733 (E_RNA)
where:
Base-Base interactions energy: -926.688
where: short stacking energy: -367.664
Base-Backbone interact. energy: -0.798
local terms energy: -393.941703
where:
bonds (distance) C4'-P energy: -69.001
bonds (distance) P-C4' energy: -70.585
flat angles C4'-P-C4' energy: -84.345
flat angles P-C4'-P energy: -57.690
tors. eta vs tors. theta energy: -112.322
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -1235.788766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.788766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.459637 (E_RNA)
where:
Base-Base interactions energy: -868.416
where: short stacking energy: -361.035
Base-Backbone interact. energy: -0.630
local terms energy: -367.414056
where:
bonds (distance) C4'-P energy: -72.732
bonds (distance) P-C4' energy: -58.753
flat angles C4'-P-C4' energy: -81.177
flat angles P-C4'-P energy: -49.496
tors. eta vs tors. theta energy: -105.256
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: 8
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -1230.321973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.321973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.551067 (E_RNA)
where:
Base-Base interactions energy: -862.156
where: short stacking energy: -363.138
Base-Backbone interact. energy: -0.291
local terms energy: -369.104067
where:
bonds (distance) C4'-P energy: -66.187
bonds (distance) P-C4' energy: -69.800
flat angles C4'-P-C4' energy: -73.412
flat angles P-C4'-P energy: -50.657
tors. eta vs tors. theta energy: -109.049
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -1139.496571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.496571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.610735 (E_RNA)
where:
Base-Base interactions energy: -802.187
where: short stacking energy: -340.168
Base-Backbone interact. energy: -0.271
local terms energy: -338.153082
where:
bonds (distance) C4'-P energy: -51.290
bonds (distance) P-C4' energy: -60.019
flat angles C4'-P-C4' energy: -78.283
flat angles P-C4'-P energy: -50.357
tors. eta vs tors. theta energy: -98.203
Dist. restrs. and SS energy: 1.114 (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: 1
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -1087.328956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.328956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.142654 (E_RNA)
where:
Base-Base interactions energy: -794.809
where: short stacking energy: -336.961
Base-Backbone interact. energy: -0.926
local terms energy: -296.122993
where:
bonds (distance) C4'-P energy: -51.074
bonds (distance) P-C4' energy: -51.451
flat angles C4'-P-C4' energy: -53.399
flat angles P-C4'-P energy: -44.780
tors. eta vs tors. theta energy: -95.419
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.716 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -1092.965953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.965953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.824816 (E_RNA)
where:
Base-Base interactions energy: -788.505
where: short stacking energy: -314.179
Base-Backbone interact. energy: -0.395
local terms energy: -304.923860
where:
bonds (distance) C4'-P energy: -52.915
bonds (distance) P-C4' energy: -55.540
flat angles C4'-P-C4' energy: -63.220
flat angles P-C4'-P energy: -37.072
tors. eta vs tors. theta energy: -96.176
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: 2
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -967.388258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.388258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.332683 (E_RNA)
where:
Base-Base interactions energy: -702.585
where: short stacking energy: -264.274
Base-Backbone interact. energy: -2.856
local terms energy: -263.892393
where:
bonds (distance) C4'-P energy: -60.886
bonds (distance) P-C4' energy: -49.391
flat angles C4'-P-C4' energy: -53.468
flat angles P-C4'-P energy: -37.521
tors. eta vs tors. theta energy: -62.627
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: 9, replica: 3
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -938.308039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.308039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.244214 (E_RNA)
where:
Base-Base interactions energy: -680.548
where: short stacking energy: -261.619
Base-Backbone interact. energy: -1.069
local terms energy: -259.227564
where:
bonds (distance) C4'-P energy: -35.155
bonds (distance) P-C4' energy: -51.775
flat angles C4'-P-C4' energy: -65.294
flat angles P-C4'-P energy: -40.522
tors. eta vs tors. theta energy: -66.481
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -927.739013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.739013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.075043 (E_RNA)
where:
Base-Base interactions energy: -657.439
where: short stacking energy: -250.934
Base-Backbone interact. energy: -1.277
local terms energy: -272.359054
where:
bonds (distance) C4'-P energy: -42.829
bonds (distance) P-C4' energy: -63.704
flat angles C4'-P-C4' energy: -58.916
flat angles P-C4'-P energy: -39.303
tors. eta vs tors. theta energy: -67.608
Dist. restrs. and SS energy: 3.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1312.131428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.131428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.624702 (E_RNA)
where:
Base-Base interactions energy: -933.452
where: short stacking energy: -372.357
Base-Backbone interact. energy: 0.880
local terms energy: -381.052622
where:
bonds (distance) C4'-P energy: -63.359
bonds (distance) P-C4' energy: -72.108
flat angles C4'-P-C4' energy: -80.467
flat angles P-C4'-P energy: -55.254
tors. eta vs tors. theta energy: -109.865
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: 2, replica: 9
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -1309.898226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.898226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.939640 (E_RNA)
where:
Base-Base interactions energy: -917.931
where: short stacking energy: -383.156
Base-Backbone interact. energy: -1.014
local terms energy: -391.994507
where:
bonds (distance) C4'-P energy: -71.633
bonds (distance) P-C4' energy: -67.657
flat angles C4'-P-C4' energy: -79.965
flat angles P-C4'-P energy: -55.332
tors. eta vs tors. theta energy: -117.407
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -1222.024487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.024487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.375320 (E_RNA)
where:
Base-Base interactions energy: -878.930
where: short stacking energy: -363.316
Base-Backbone interact. energy: 0.019
local terms energy: -343.631705
where:
bonds (distance) C4'-P energy: -62.121
bonds (distance) P-C4' energy: -52.512
flat angles C4'-P-C4' energy: -75.607
flat angles P-C4'-P energy: -53.424
tors. eta vs tors. theta energy: -99.968
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -1191.389924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.389924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.960190 (E_RNA)
where:
Base-Base interactions energy: -839.944
where: short stacking energy: -346.602
Base-Backbone interact. energy: -0.492
local terms energy: -351.524120
where:
bonds (distance) C4'-P energy: -56.954
bonds (distance) P-C4' energy: -62.632
flat angles C4'-P-C4' energy: -75.592
flat angles P-C4'-P energy: -55.776
tors. eta vs tors. theta energy: -100.570
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -1130.223027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.223027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.742665 (E_RNA)
where:
Base-Base interactions energy: -804.358
where: short stacking energy: -339.826
Base-Backbone interact. energy: 1.698
local terms energy: -328.082701
where:
bonds (distance) C4'-P energy: -54.115
bonds (distance) P-C4' energy: -56.176
flat angles C4'-P-C4' energy: -76.430
flat angles P-C4'-P energy: -50.922
tors. eta vs tors. theta energy: -90.440
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: 1
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -1127.562186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.562186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.019281 (E_RNA)
where:
Base-Base interactions energy: -808.210
where: short stacking energy: -339.347
Base-Backbone interact. energy: 0.453
local terms energy: -320.262350
where:
bonds (distance) C4'-P energy: -67.581
bonds (distance) P-C4' energy: -62.023
flat angles C4'-P-C4' energy: -61.331
flat angles P-C4'-P energy: -43.870
tors. eta vs tors. theta energy: -85.457
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: 7, replica: 6
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -1096.493114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.493114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.897415 (E_RNA)
where:
Base-Base interactions energy: -769.117
where: short stacking energy: -307.163
Base-Backbone interact. energy: -0.638
local terms energy: -328.142750
where:
bonds (distance) C4'-P energy: -54.296
bonds (distance) P-C4' energy: -61.614
flat angles C4'-P-C4' energy: -72.049
flat angles P-C4'-P energy: -56.390
tors. eta vs tors. theta energy: -83.794
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: 8, replica: 2
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -966.755122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.755122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.311434 (E_RNA)
where:
Base-Base interactions energy: -695.260
where: short stacking energy: -298.611
Base-Backbone interact. energy: 0.371
local terms energy: -273.422211
where:
bonds (distance) C4'-P energy: -50.444
bonds (distance) P-C4' energy: -53.828
flat angles C4'-P-C4' energy: -61.596
flat angles P-C4'-P energy: -37.762
tors. eta vs tors. theta energy: -69.793
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -968.839571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.839571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.755101 (E_RNA)
where:
Base-Base interactions energy: -678.992
where: short stacking energy: -279.499
Base-Backbone interact. energy: 0.443
local terms energy: -295.491326
where:
bonds (distance) C4'-P energy: -55.615
bonds (distance) P-C4' energy: -59.585
flat angles C4'-P-C4' energy: -67.731
flat angles P-C4'-P energy: -42.259
tors. eta vs tors. theta energy: -70.300
Dist. restrs. and SS energy: 4.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -914.666794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.666794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.179255 (E_RNA)
where:
Base-Base interactions energy: -661.458
where: short stacking energy: -265.154
Base-Backbone interact. energy: 0.692
local terms energy: -258.412711
where:
bonds (distance) C4'-P energy: -45.712
bonds (distance) P-C4' energy: -47.479
flat angles C4'-P-C4' energy: -57.260
flat angles P-C4'-P energy: -44.086
tors. eta vs tors. theta energy: -63.875
Dist. restrs. and SS energy: 4.512 (S_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: 231
Temperature: 0.900000
Total energy: -1317.205310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.205310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.179167 (E_RNA)
where:
Base-Base interactions energy: -948.993
where: short stacking energy: -381.886
Base-Backbone interact. energy: -0.276
local terms energy: -368.910061
where:
bonds (distance) C4'-P energy: -60.722
bonds (distance) P-C4' energy: -74.604
flat angles C4'-P-C4' energy: -78.971
flat angles P-C4'-P energy: -47.880
tors. eta vs tors. theta energy: -106.734
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: 2, replica: 9
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -1309.615215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.615215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.593728 (E_RNA)
where:
Base-Base interactions energy: -928.471
where: short stacking energy: -396.788
Base-Backbone interact. energy: -1.908
local terms energy: -381.214314
where:
bonds (distance) C4'-P energy: -63.019
bonds (distance) P-C4' energy: -68.223
flat angles C4'-P-C4' energy: -81.325
flat angles P-C4'-P energy: -55.882
tors. eta vs tors. theta energy: -112.765
Dist. restrs. and SS energy: 1.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -1189.118543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.118543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.812621 (E_RNA)
where:
Base-Base interactions energy: -852.370
where: short stacking energy: -356.567
Base-Backbone interact. energy: -1.344
local terms energy: -337.098686
where:
bonds (distance) C4'-P energy: -61.376
bonds (distance) P-C4' energy: -57.083
flat angles C4'-P-C4' energy: -72.175
flat angles P-C4'-P energy: -46.931
tors. eta vs tors. theta energy: -99.534
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: 4, replica: 8
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -1183.769392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.769392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.484431 (E_RNA)
where:
Base-Base interactions energy: -838.913
where: short stacking energy: -353.270
Base-Backbone interact. energy: -0.157
local terms energy: -345.414181
where:
bonds (distance) C4'-P energy: -57.245
bonds (distance) P-C4' energy: -68.667
flat angles C4'-P-C4' energy: -71.614
flat angles P-C4'-P energy: -45.671
tors. eta vs tors. theta energy: -102.217
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -1122.556795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.556795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.398389 (E_RNA)
where:
Base-Base interactions energy: -793.375
where: short stacking energy: -336.374
Base-Backbone interact. energy: 1.478
local terms energy: -332.501549
where:
bonds (distance) C4'-P energy: -78.150
bonds (distance) P-C4' energy: -51.030
flat angles C4'-P-C4' energy: -64.102
flat angles P-C4'-P energy: -50.339
tors. eta vs tors. theta energy: -88.881
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -1129.717955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.717955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.096505 (E_RNA)
where:
Base-Base interactions energy: -790.059
where: short stacking energy: -326.234
Base-Backbone interact. energy: -1.291
local terms energy: -339.746588
where:
bonds (distance) C4'-P energy: -68.069
bonds (distance) P-C4' energy: -56.664
flat angles C4'-P-C4' energy: -77.234
flat angles P-C4'-P energy: -50.715
tors. eta vs tors. theta energy: -87.066
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -1094.609607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.609607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.499660 (E_RNA)
where:
Base-Base interactions energy: -793.830
where: short stacking energy: -330.393
Base-Backbone interact. energy: -1.898
local terms energy: -299.771825
where:
bonds (distance) C4'-P energy: -49.138
bonds (distance) P-C4' energy: -45.189
flat angles C4'-P-C4' energy: -65.039
flat angles P-C4'-P energy: -46.473
tors. eta vs tors. theta energy: -93.933
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: 8, replica: 3
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -978.987531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.987531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.602281 (E_RNA)
where:
Base-Base interactions energy: -704.728
where: short stacking energy: -296.942
Base-Backbone interact. energy: -0.411
local terms energy: -277.463477
where:
bonds (distance) C4'-P energy: -50.411
bonds (distance) P-C4' energy: -53.353
flat angles C4'-P-C4' energy: -66.094
flat angles P-C4'-P energy: -30.532
tors. eta vs tors. theta energy: -77.073
Dist. restrs. and SS energy: 3.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -929.733083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.733083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.050710 (E_RNA)
where:
Base-Base interactions energy: -655.361
where: short stacking energy: -267.323
Base-Backbone interact. energy: -0.537
local terms energy: -280.152037
where:
bonds (distance) C4'-P energy: -62.673
bonds (distance) P-C4' energy: -48.663
flat angles C4'-P-C4' energy: -58.311
flat angles P-C4'-P energy: -43.522
tors. eta vs tors. theta energy: -66.983
Dist. restrs. and SS energy: 6.318 (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: 4
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -945.022411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.022411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.582130 (E_RNA)
where:
Base-Base interactions energy: -674.100
where: short stacking energy: -270.298
Base-Backbone interact. energy: 2.200
local terms energy: -277.681423
where:
bonds (distance) C4'-P energy: -57.666
bonds (distance) P-C4' energy: -62.076
flat angles C4'-P-C4' energy: -61.909
flat angles P-C4'-P energy: -38.227
tors. eta vs tors. theta energy: -57.802
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: 1, replica: 9
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1341.754376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.754376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.347732 (E_RNA)
where:
Base-Base interactions energy: -951.224
where: short stacking energy: -398.845
Base-Backbone interact. energy: -0.889
local terms energy: -390.235604
where:
bonds (distance) C4'-P energy: -65.627
bonds (distance) P-C4' energy: -70.368
flat angles C4'-P-C4' energy: -79.473
flat angles P-C4'-P energy: -57.208
tors. eta vs tors. theta energy: -117.559
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: 2, replica: 10
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -1294.627910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.627910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.259973 (E_RNA)
where:
Base-Base interactions energy: -930.604
where: short stacking energy: -372.433
Base-Backbone interact. energy: 0.021
local terms energy: -364.677124
where:
bonds (distance) C4'-P energy: -72.040
bonds (distance) P-C4' energy: -55.880
flat angles C4'-P-C4' energy: -75.786
flat angles P-C4'-P energy: -54.745
tors. eta vs tors. theta energy: -106.226
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: 232
Temperature: 1.000000
Total energy: -1206.428551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.428551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.240574 (E_RNA)
where:
Base-Base interactions energy: -868.952
where: short stacking energy: -358.234
Base-Backbone interact. energy: -0.665
local terms energy: -337.622799
where:
bonds (distance) C4'-P energy: -62.692
bonds (distance) P-C4' energy: -57.696
flat angles C4'-P-C4' energy: -69.568
flat angles P-C4'-P energy: -51.236
tors. eta vs tors. theta energy: -96.431
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: 8
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -1209.030716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.030716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.122841 (E_RNA)
where:
Base-Base interactions energy: -846.128
where: short stacking energy: -351.028
Base-Backbone interact. energy: -0.500
local terms energy: -363.494283
where:
bonds (distance) C4'-P energy: -63.179
bonds (distance) P-C4' energy: -65.982
flat angles C4'-P-C4' energy: -80.461
flat angles P-C4'-P energy: -49.860
tors. eta vs tors. theta energy: -104.011
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: 5, replica: 5
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -1125.478647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.478647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.877404 (E_RNA)
where:
Base-Base interactions energy: -810.335
where: short stacking energy: -325.693
Base-Backbone interact. energy: -1.161
local terms energy: -314.381052
where:
bonds (distance) C4'-P energy: -54.870
bonds (distance) P-C4' energy: -51.547
flat angles C4'-P-C4' energy: -79.845
flat angles P-C4'-P energy: -38.573
tors. eta vs tors. theta energy: -89.546
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: 6
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -1126.696721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.696721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.642635 (E_RNA)
where:
Base-Base interactions energy: -818.104
where: short stacking energy: -320.489
Base-Backbone interact. energy: 1.007
local terms energy: -310.545552
where:
bonds (distance) C4'-P energy: -64.113
bonds (distance) P-C4' energy: -53.563
flat angles C4'-P-C4' energy: -64.237
flat angles P-C4'-P energy: -35.397
tors. eta vs tors. theta energy: -93.236
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: 7, replica: 1
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -1051.549052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.549052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.381775 (E_RNA)
where:
Base-Base interactions energy: -737.780
where: short stacking energy: -299.965
Base-Backbone interact. energy: -0.335
local terms energy: -314.266736
where:
bonds (distance) C4'-P energy: -45.108
bonds (distance) P-C4' energy: -69.535
flat angles C4'-P-C4' energy: -69.017
flat angles P-C4'-P energy: -49.440
tors. eta vs tors. theta energy: -81.167
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -980.059783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.059783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.146516 (E_RNA)
where:
Base-Base interactions energy: -702.139
where: short stacking energy: -267.121
Base-Backbone interact. energy: -0.914
local terms energy: -278.093714
where:
bonds (distance) C4'-P energy: -53.446
bonds (distance) P-C4' energy: -59.222
flat angles C4'-P-C4' energy: -53.675
flat angles P-C4'-P energy: -45.938
tors. eta vs tors. theta energy: -65.811
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: 4
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -971.839949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.839949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.235795 (E_RNA)
where:
Base-Base interactions energy: -694.797
where: short stacking energy: -295.100
Base-Backbone interact. energy: 0.174
local terms energy: -279.612890
where:
bonds (distance) C4'-P energy: -48.442
bonds (distance) P-C4' energy: -59.044
flat angles C4'-P-C4' energy: -55.006
flat angles P-C4'-P energy: -40.122
tors. eta vs tors. theta energy: -76.999
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: 10, replica: 2
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -913.916241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.916241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.262127 (E_RNA)
where:
Base-Base interactions energy: -668.436
where: short stacking energy: -260.461
Base-Backbone interact. energy: 0.460
local terms energy: -247.286179
where:
bonds (distance) C4'-P energy: -46.732
bonds (distance) P-C4' energy: -47.045
flat angles C4'-P-C4' energy: -53.448
flat angles P-C4'-P energy: -37.309
tors. eta vs tors. theta energy: -62.752
Dist. restrs. and SS energy: 1.346 (S_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: 233
Temperature: 0.900000
Total energy: -1344.889323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.889323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.837217 (E_RNA)
where:
Base-Base interactions energy: -951.209
where: short stacking energy: -391.651
Base-Backbone interact. energy: -0.621
local terms energy: -394.006580
where:
bonds (distance) C4'-P energy: -73.415
bonds (distance) P-C4' energy: -69.075
flat angles C4'-P-C4' energy: -85.228
flat angles P-C4'-P energy: -54.567
tors. eta vs tors. theta energy: -111.722
Dist. restrs. and SS energy: 0.948 (S_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: 233
Temperature: 0.950000
Total energy: -1302.264753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.264753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.788701 (E_RNA)
where:
Base-Base interactions energy: -918.196
where: short stacking energy: -363.005
Base-Backbone interact. energy: -0.691
local terms energy: -383.902013
where:
bonds (distance) C4'-P energy: -70.810
bonds (distance) P-C4' energy: -72.278
flat angles C4'-P-C4' energy: -77.767
flat angles P-C4'-P energy: -54.268
tors. eta vs tors. theta energy: -108.778
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: 7
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -1222.330969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.330969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.395002 (E_RNA)
where:
Base-Base interactions energy: -858.016
where: short stacking energy: -348.805
Base-Backbone interact. energy: 0.961
local terms energy: -366.340293
where:
bonds (distance) C4'-P energy: -72.025
bonds (distance) P-C4' energy: -66.526
flat angles C4'-P-C4' energy: -78.317
flat angles P-C4'-P energy: -55.628
tors. eta vs tors. theta energy: -93.844
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: 4, replica: 8
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -1206.835107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.835107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.244826 (E_RNA)
where:
Base-Base interactions energy: -877.408
where: short stacking energy: -364.684
Base-Backbone interact. energy: -0.546
local terms energy: -329.290839
where:
bonds (distance) C4'-P energy: -43.628
bonds (distance) P-C4' energy: -57.995
flat angles C4'-P-C4' energy: -69.825
flat angles P-C4'-P energy: -51.249
tors. eta vs tors. theta energy: -106.593
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: 5
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -1167.699896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.699896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.535710 (E_RNA)
where:
Base-Base interactions energy: -825.272
where: short stacking energy: -332.043
Base-Backbone interact. energy: -1.160
local terms energy: -342.104069
where:
bonds (distance) C4'-P energy: -55.379
bonds (distance) P-C4' energy: -65.519
flat angles C4'-P-C4' energy: -75.624
flat angles P-C4'-P energy: -45.252
tors. eta vs tors. theta energy: -100.330
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: 6, replica: 1
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -1083.771988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.771988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.419730 (E_RNA)
where:
Base-Base interactions energy: -758.353
where: short stacking energy: -314.834
Base-Backbone interact. energy: -0.360
local terms energy: -326.706503
where:
bonds (distance) C4'-P energy: -59.417
bonds (distance) P-C4' energy: -55.402
flat angles C4'-P-C4' energy: -69.682
flat angles P-C4'-P energy: -48.262
tors. eta vs tors. theta energy: -93.944
Dist. restrs. and SS energy: 1.648 (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: 6
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -1097.866506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.866506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.099356 (E_RNA)
where:
Base-Base interactions energy: -770.216
where: short stacking energy: -316.784
Base-Backbone interact. energy: -1.108
local terms energy: -327.775857
where:
bonds (distance) C4'-P energy: -61.492
bonds (distance) P-C4' energy: -61.017
flat angles C4'-P-C4' energy: -67.166
flat angles P-C4'-P energy: -47.190
tors. eta vs tors. theta energy: -90.911
Dist. restrs. and SS energy: 1.233 (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: 3
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -987.009094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.009094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.289959 (E_RNA)
where:
Base-Base interactions energy: -702.400
where: short stacking energy: -287.484
Base-Backbone interact. energy: 4.565
local terms energy: -292.455099
where:
bonds (distance) C4'-P energy: -59.694
bonds (distance) P-C4' energy: -41.153
flat angles C4'-P-C4' energy: -61.088
flat angles P-C4'-P energy: -49.646
tors. eta vs tors. theta energy: -80.875
Dist. restrs. and SS energy: 3.281 (S_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: 233
Temperature: 1.300000
Total energy: -963.404437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.404437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.331193 (E_RNA)
where:
Base-Base interactions energy: -694.535
where: short stacking energy: -282.744
Base-Backbone interact. energy: 4.575
local terms energy: -277.371533
where:
bonds (distance) C4'-P energy: -45.216
bonds (distance) P-C4' energy: -42.245
flat angles C4'-P-C4' energy: -69.329
flat angles P-C4'-P energy: -55.532
tors. eta vs tors. theta energy: -65.050
Dist. restrs. and SS energy: 3.927 (S_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: 233
Temperature: 1.350000
Total energy: -888.598406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.598406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.092309 (E_RNA)
where:
Base-Base interactions energy: -624.547
where: short stacking energy: -244.753
Base-Backbone interact. energy: -1.132
local terms energy: -264.412721
where:
bonds (distance) C4'-P energy: -64.028
bonds (distance) P-C4' energy: -52.015
flat angles C4'-P-C4' energy: -58.960
flat angles P-C4'-P energy: -35.770
tors. eta vs tors. theta energy: -53.640
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: 1, replica: 9
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1342.178072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.178072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.881628 (E_RNA)
where:
Base-Base interactions energy: -925.413
where: short stacking energy: -379.665
Base-Backbone interact. energy: -1.231
local terms energy: -416.238184
where:
bonds (distance) C4'-P energy: -80.049
bonds (distance) P-C4' energy: -76.588
flat angles C4'-P-C4' energy: -86.116
flat angles P-C4'-P energy: -58.229
tors. eta vs tors. theta energy: -115.256
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: 2, replica: 10
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -1309.774887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.774887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.192822 (E_RNA)
where:
Base-Base interactions energy: -923.298
where: short stacking energy: -375.469
Base-Backbone interact. energy: -0.699
local terms energy: -386.196548
where:
bonds (distance) C4'-P energy: -67.389
bonds (distance) P-C4' energy: -79.998
flat angles C4'-P-C4' energy: -78.253
flat angles P-C4'-P energy: -54.693
tors. eta vs tors. theta energy: -105.863
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: 3, replica: 8
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -1233.022100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.022100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.335084 (E_RNA)
where:
Base-Base interactions energy: -867.208
where: short stacking energy: -365.193
Base-Backbone interact. energy: 0.457
local terms energy: -366.583890
where:
bonds (distance) C4'-P energy: -62.111
bonds (distance) P-C4' energy: -66.087
flat angles C4'-P-C4' energy: -76.571
flat angles P-C4'-P energy: -55.212
tors. eta vs tors. theta energy: -106.603
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -1209.913348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.913348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.129994 (E_RNA)
where:
Base-Base interactions energy: -863.431
where: short stacking energy: -370.449
Base-Backbone interact. energy: 0.082
local terms energy: -347.781063
where:
bonds (distance) C4'-P energy: -54.371
bonds (distance) P-C4' energy: -64.299
flat angles C4'-P-C4' energy: -76.640
flat angles P-C4'-P energy: -48.355
tors. eta vs tors. theta energy: -104.115
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: 5, replica: 5
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -1153.799273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.799273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.237186 (E_RNA)
where:
Base-Base interactions energy: -805.836
where: short stacking energy: -330.073
Base-Backbone interact. energy: 1.742
local terms energy: -351.143777
where:
bonds (distance) C4'-P energy: -66.793
bonds (distance) P-C4' energy: -62.126
flat angles C4'-P-C4' energy: -73.819
flat angles P-C4'-P energy: -45.238
tors. eta vs tors. theta energy: -103.167
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -1098.033731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.033731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.370117 (E_RNA)
where:
Base-Base interactions energy: -763.754
where: short stacking energy: -309.812
Base-Backbone interact. energy: 0.216
local terms energy: -335.832237
where:
bonds (distance) C4'-P energy: -63.243
bonds (distance) P-C4' energy: -71.081
flat angles C4'-P-C4' energy: -73.769
flat angles P-C4'-P energy: -41.461
tors. eta vs tors. theta energy: -86.279
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: 7, replica: 6
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -1086.129074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.129074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.992609 (E_RNA)
where:
Base-Base interactions energy: -760.197
where: short stacking energy: -305.939
Base-Backbone interact. energy: -1.294
local terms energy: -326.501780
where:
bonds (distance) C4'-P energy: -57.071
bonds (distance) P-C4' energy: -64.307
flat angles C4'-P-C4' energy: -70.823
flat angles P-C4'-P energy: -40.499
tors. eta vs tors. theta energy: -93.801
Dist. restrs. and SS energy: 1.864 (S_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: -999.992043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.992043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.182695 (E_RNA)
where:
Base-Base interactions energy: -708.745
where: short stacking energy: -288.911
Base-Backbone interact. energy: 1.612
local terms energy: -294.049746
where:
bonds (distance) C4'-P energy: -54.077
bonds (distance) P-C4' energy: -67.573
flat angles C4'-P-C4' energy: -57.751
flat angles P-C4'-P energy: -40.567
tors. eta vs tors. theta energy: -74.082
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -973.903186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.903186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.418226 (E_RNA)
where:
Base-Base interactions energy: -700.433
where: short stacking energy: -285.793
Base-Backbone interact. energy: -2.187
local terms energy: -272.797430
where:
bonds (distance) C4'-P energy: -45.460
bonds (distance) P-C4' energy: -49.673
flat angles C4'-P-C4' energy: -61.479
flat angles P-C4'-P energy: -41.889
tors. eta vs tors. theta energy: -74.296
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: 10, replica: 2
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -933.100642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.100642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.931398 (E_RNA)
where:
Base-Base interactions energy: -666.068
where: short stacking energy: -275.528
Base-Backbone interact. energy: 2.047
local terms energy: -271.910952
where:
bonds (distance) C4'-P energy: -44.894
bonds (distance) P-C4' energy: -42.613
flat angles C4'-P-C4' energy: -65.050
flat angles P-C4'-P energy: -48.573
tors. eta vs tors. theta energy: -70.780
Dist. restrs. and SS energy: 2.831 (S_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: 235
Temperature: 0.900000
Total energy: -1347.784443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.784443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.648117 (E_RNA)
where:
Base-Base interactions energy: -972.978
where: short stacking energy: -387.471
Base-Backbone interact. energy: -1.094
local terms energy: -374.575973
where:
bonds (distance) C4'-P energy: -63.839
bonds (distance) P-C4' energy: -63.680
flat angles C4'-P-C4' energy: -75.841
flat angles P-C4'-P energy: -53.990
tors. eta vs tors. theta energy: -117.226
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: 2, replica: 10
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -1309.820817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.820817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.470224 (E_RNA)
where:
Base-Base interactions energy: -926.308
where: short stacking energy: -372.756
Base-Backbone interact. energy: -0.065
local terms energy: -384.097516
where:
bonds (distance) C4'-P energy: -68.956
bonds (distance) P-C4' energy: -75.455
flat angles C4'-P-C4' energy: -76.631
flat angles P-C4'-P energy: -54.147
tors. eta vs tors. theta energy: -108.909
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: 3, replica: 8
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -1230.065245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.065245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.708766 (E_RNA)
where:
Base-Base interactions energy: -874.432
where: short stacking energy: -357.099
Base-Backbone interact. energy: -0.566
local terms energy: -356.710409
where:
bonds (distance) C4'-P energy: -70.753
bonds (distance) P-C4' energy: -57.856
flat angles C4'-P-C4' energy: -74.040
flat angles P-C4'-P energy: -45.666
tors. eta vs tors. theta energy: -108.396
Dist. restrs. and SS energy: 1.644 (S_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: 235
Temperature: 1.050000
Total energy: -1200.083543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.083543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.739100 (E_RNA)
where:
Base-Base interactions energy: -865.760
where: short stacking energy: -357.731
Base-Backbone interact. energy: -0.654
local terms energy: -334.325546
where:
bonds (distance) C4'-P energy: -57.412
bonds (distance) P-C4' energy: -56.129
flat angles C4'-P-C4' energy: -65.700
flat angles P-C4'-P energy: -55.599
tors. eta vs tors. theta energy: -99.485
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: 5, replica: 5
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -1149.724504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.724504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.056508 (E_RNA)
where:
Base-Base interactions energy: -830.379
where: short stacking energy: -336.949
Base-Backbone interact. energy: -0.737
local terms energy: -318.941322
where:
bonds (distance) C4'-P energy: -32.204
bonds (distance) P-C4' energy: -66.972
flat angles C4'-P-C4' energy: -74.120
flat angles P-C4'-P energy: -43.867
tors. eta vs tors. theta energy: -101.778
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: 6, replica: 1
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -1077.941790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.941790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.656562 (E_RNA)
where:
Base-Base interactions energy: -733.141
where: short stacking energy: -312.949
Base-Backbone interact. energy: -0.241
local terms energy: -346.274478
where:
bonds (distance) C4'-P energy: -57.326
bonds (distance) P-C4' energy: -73.029
flat angles C4'-P-C4' energy: -72.431
flat angles P-C4'-P energy: -56.232
tors. eta vs tors. theta energy: -87.257
Dist. restrs. and SS energy: 1.715 (S_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: -1054.289469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.289469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.827984 (E_RNA)
where:
Base-Base interactions energy: -720.619
where: short stacking energy: -283.676
Base-Backbone interact. energy: -1.339
local terms energy: -332.869947
where:
bonds (distance) C4'-P energy: -55.961
bonds (distance) P-C4' energy: -60.198
flat angles C4'-P-C4' energy: -75.391
flat angles P-C4'-P energy: -55.053
tors. eta vs tors. theta energy: -86.268
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: 4
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -983.301913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.301913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.369291 (E_RNA)
where:
Base-Base interactions energy: -701.920
where: short stacking energy: -291.581
Base-Backbone interact. energy: 1.926
local terms energy: -289.375611
where:
bonds (distance) C4'-P energy: -55.972
bonds (distance) P-C4' energy: -55.829
flat angles C4'-P-C4' energy: -55.432
flat angles P-C4'-P energy: -41.030
tors. eta vs tors. theta energy: -81.113
Dist. restrs. and SS energy: 6.067 (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: 3
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -961.710856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.710856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.585700 (E_RNA)
where:
Base-Base interactions energy: -673.317
where: short stacking energy: -275.681
Base-Backbone interact. energy: 6.732
local terms energy: -299.110369
where:
bonds (distance) C4'-P energy: -50.748
bonds (distance) P-C4' energy: -71.296
flat angles C4'-P-C4' energy: -62.421
flat angles P-C4'-P energy: -41.080
tors. eta vs tors. theta energy: -73.565
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -898.694145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.694145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.754142 (E_RNA)
where:
Base-Base interactions energy: -634.720
where: short stacking energy: -251.294
Base-Backbone interact. energy: 0.230
local terms energy: -267.264526
where:
bonds (distance) C4'-P energy: -52.365
bonds (distance) P-C4' energy: -57.395
flat angles C4'-P-C4' energy: -56.700
flat angles P-C4'-P energy: -31.561
tors. eta vs tors. theta energy: -69.244
Dist. restrs. and SS energy: 3.060 (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: 10
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1322.753243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.753243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.270525 (E_RNA)
where:
Base-Base interactions energy: -933.291
where: short stacking energy: -379.340
Base-Backbone interact. energy: -1.890
local terms energy: -388.088857
where:
bonds (distance) C4'-P energy: -66.439
bonds (distance) P-C4' energy: -74.970
flat angles C4'-P-C4' energy: -80.044
flat angles P-C4'-P energy: -59.552
tors. eta vs tors. theta energy: -107.083
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: 2, replica: 9
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -1294.753448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.753448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.383660 (E_RNA)
where:
Base-Base interactions energy: -904.401
where: short stacking energy: -384.685
Base-Backbone interact. energy: -1.079
local terms energy: -389.903597
where:
bonds (distance) C4'-P energy: -61.402
bonds (distance) P-C4' energy: -78.066
flat angles C4'-P-C4' energy: -80.363
flat angles P-C4'-P energy: -54.079
tors. eta vs tors. theta energy: -115.994
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: 3, replica: 8
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -1220.067046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.067046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.787738 (E_RNA)
where:
Base-Base interactions energy: -848.071
where: short stacking energy: -373.871
Base-Backbone interact. energy: -0.098
local terms energy: -372.618830
where:
bonds (distance) C4'-P energy: -59.558
bonds (distance) P-C4' energy: -59.834
flat angles C4'-P-C4' energy: -80.429
flat angles P-C4'-P energy: -60.009
tors. eta vs tors. theta energy: -112.788
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: 4, replica: 7
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -1196.936836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.936836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.328936 (E_RNA)
where:
Base-Base interactions energy: -858.057
where: short stacking energy: -341.533
Base-Backbone interact. energy: -1.585
local terms energy: -338.686994
where:
bonds (distance) C4'-P energy: -58.844
bonds (distance) P-C4' energy: -51.588
flat angles C4'-P-C4' energy: -81.103
flat angles P-C4'-P energy: -55.299
tors. eta vs tors. theta energy: -91.852
Dist. restrs. and SS energy: 1.392 (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: 236
Temperature: 1.100000
Total energy: -1186.708615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.708615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.803500 (E_RNA)
where:
Base-Base interactions energy: -834.661
where: short stacking energy: -341.228
Base-Backbone interact. energy: -1.226
local terms energy: -351.916565
where:
bonds (distance) C4'-P energy: -61.883
bonds (distance) P-C4' energy: -68.911
flat angles C4'-P-C4' energy: -77.641
flat angles P-C4'-P energy: -46.173
tors. eta vs tors. theta energy: -97.309
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: 1
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -1087.482704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.482704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.639560 (E_RNA)
where:
Base-Base interactions energy: -778.100
where: short stacking energy: -320.944
Base-Backbone interact. energy: -0.706
local terms energy: -309.833438
where:
bonds (distance) C4'-P energy: -56.131
bonds (distance) P-C4' energy: -58.064
flat angles C4'-P-C4' energy: -75.194
flat angles P-C4'-P energy: -34.301
tors. eta vs tors. theta energy: -86.145
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: 7, replica: 6
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -1071.201214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.201214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.688376 (E_RNA)
where:
Base-Base interactions energy: -752.410
where: short stacking energy: -308.100
Base-Backbone interact. energy: -0.331
local terms energy: -319.947229
where:
bonds (distance) C4'-P energy: -61.101
bonds (distance) P-C4' energy: -54.696
flat angles C4'-P-C4' energy: -69.793
flat angles P-C4'-P energy: -49.041
tors. eta vs tors. theta energy: -85.317
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: 8, replica: 4
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -1025.866334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.866334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.641835 (E_RNA)
where:
Base-Base interactions energy: -718.587
where: short stacking energy: -293.650
Base-Backbone interact. energy: 0.070
local terms energy: -309.125244
where:
bonds (distance) C4'-P energy: -56.480
bonds (distance) P-C4' energy: -58.499
flat angles C4'-P-C4' energy: -66.799
flat angles P-C4'-P energy: -39.594
tors. eta vs tors. theta energy: -87.753
Dist. restrs. and SS energy: 1.776 (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: 3
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -996.649568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.649568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.963060 (E_RNA)
where:
Base-Base interactions energy: -711.226
where: short stacking energy: -288.104
Base-Backbone interact. energy: 1.651
local terms energy: -296.387822
where:
bonds (distance) C4'-P energy: -55.820
bonds (distance) P-C4' energy: -58.290
flat angles C4'-P-C4' energy: -70.683
flat angles P-C4'-P energy: -40.938
tors. eta vs tors. theta energy: -70.657
Dist. restrs. and SS energy: 9.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -902.064662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.064662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.595330 (E_RNA)
where:
Base-Base interactions energy: -651.388
where: short stacking energy: -264.616
Base-Backbone interact. energy: 2.205
local terms energy: -256.412314
where:
bonds (distance) C4'-P energy: -44.551
bonds (distance) P-C4' energy: -59.334
flat angles C4'-P-C4' energy: -55.207
flat angles P-C4'-P energy: -42.565
tors. eta vs tors. theta energy: -54.755
Dist. restrs. and SS energy: 3.531 (S_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: -1327.491054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.491054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.713328 (E_RNA)
where:
Base-Base interactions energy: -950.370
where: short stacking energy: -381.355
Base-Backbone interact. energy: -1.308
local terms energy: -376.035557
where:
bonds (distance) C4'-P energy: -68.736
bonds (distance) P-C4' energy: -69.481
flat angles C4'-P-C4' energy: -76.564
flat angles P-C4'-P energy: -54.769
tors. eta vs tors. theta energy: -106.487
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -1312.333993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.333993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.754145 (E_RNA)
where:
Base-Base interactions energy: -916.491
where: short stacking energy: -389.828
Base-Backbone interact. energy: -0.950
local terms energy: -395.313042
where:
bonds (distance) C4'-P energy: -71.867
bonds (distance) P-C4' energy: -67.394
flat angles C4'-P-C4' energy: -80.576
flat angles P-C4'-P energy: -65.125
tors. eta vs tors. theta energy: -110.351
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: 3, replica: 8
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -1231.329368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.329368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.606088 (E_RNA)
where:
Base-Base interactions energy: -874.594
where: short stacking energy: -360.567
Base-Backbone interact. energy: -0.388
local terms energy: -357.624302
where:
bonds (distance) C4'-P energy: -60.199
bonds (distance) P-C4' energy: -67.987
flat angles C4'-P-C4' energy: -77.373
flat angles P-C4'-P energy: -49.438
tors. eta vs tors. theta energy: -102.627
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: 4, replica: 7
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -1192.238261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.238261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.150661 (E_RNA)
where:
Base-Base interactions energy: -855.337
where: short stacking energy: -347.739
Base-Backbone interact. energy: -0.851
local terms energy: -336.963487
where:
bonds (distance) C4'-P energy: -62.711
bonds (distance) P-C4' energy: -58.719
flat angles C4'-P-C4' energy: -72.600
flat angles P-C4'-P energy: -45.576
tors. eta vs tors. theta energy: -97.357
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -1156.063304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.063304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.532835 (E_RNA)
where:
Base-Base interactions energy: -830.038
where: short stacking energy: -351.899
Base-Backbone interact. energy: -1.323
local terms energy: -325.172417
where:
bonds (distance) C4'-P energy: -61.635
bonds (distance) P-C4' energy: -63.690
flat angles C4'-P-C4' energy: -77.512
flat angles P-C4'-P energy: -28.953
tors. eta vs tors. theta energy: -93.381
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -1089.270494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.270494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.771557 (E_RNA)
where:
Base-Base interactions energy: -750.218
where: short stacking energy: -321.355
Base-Backbone interact. energy: 1.680
local terms energy: -343.233320
where:
bonds (distance) C4'-P energy: -70.853
bonds (distance) P-C4' energy: -60.406
flat angles C4'-P-C4' energy: -75.837
flat angles P-C4'-P energy: -47.417
tors. eta vs tors. theta energy: -88.720
Dist. restrs. and SS energy: 2.501 (S_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: 237
Temperature: 1.200000
Total energy: -1073.925654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.925654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.064963 (E_RNA)
where:
Base-Base interactions energy: -784.725
where: short stacking energy: -327.384
Base-Backbone interact. energy: -0.345
local terms energy: -289.995081
where:
bonds (distance) C4'-P energy: -50.709
bonds (distance) P-C4' energy: -51.777
flat angles C4'-P-C4' energy: -64.148
flat angles P-C4'-P energy: -30.733
tors. eta vs tors. theta energy: -92.628
Dist. restrs. and SS energy: 1.139 (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: 4
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -1044.626165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.626165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.955267 (E_RNA)
where:
Base-Base interactions energy: -722.024
where: short stacking energy: -304.074
Base-Backbone interact. energy: -1.361
local terms energy: -324.570674
where:
bonds (distance) C4'-P energy: -55.876
bonds (distance) P-C4' energy: -56.412
flat angles C4'-P-C4' energy: -80.536
flat angles P-C4'-P energy: -49.354
tors. eta vs tors. theta energy: -82.394
Dist. restrs. and SS energy: 3.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -986.226626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.226626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.175742 (E_RNA)
where:
Base-Base interactions energy: -714.060
where: short stacking energy: -286.695
Base-Backbone interact. energy: 3.517
local terms energy: -277.995877
where:
bonds (distance) C4'-P energy: -51.522
bonds (distance) P-C4' energy: -49.691
flat angles C4'-P-C4' energy: -62.954
flat angles P-C4'-P energy: -29.483
tors. eta vs tors. theta energy: -84.345
Dist. restrs. and SS energy: 1.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -936.391202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.391202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.211973 (E_RNA)
where:
Base-Base interactions energy: -672.210
where: short stacking energy: -276.602
Base-Backbone interact. energy: 6.118
local terms energy: -272.120497
where:
bonds (distance) C4'-P energy: -58.269
bonds (distance) P-C4' energy: -48.331
flat angles C4'-P-C4' energy: -60.839
flat angles P-C4'-P energy: -41.698
tors. eta vs tors. theta energy: -62.983
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1340.269679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.269679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.719172 (E_RNA)
where:
Base-Base interactions energy: -958.053
where: short stacking energy: -390.149
Base-Backbone interact. energy: -0.585
local terms energy: -382.080635
where:
bonds (distance) C4'-P energy: -68.737
bonds (distance) P-C4' energy: -68.219
flat angles C4'-P-C4' energy: -76.626
flat angles P-C4'-P energy: -55.693
tors. eta vs tors. theta energy: -112.806
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: 9
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -1316.007305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.007305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.990357 (E_RNA)
where:
Base-Base interactions energy: -944.695
where: short stacking energy: -393.129
Base-Backbone interact. energy: 1.386
local terms energy: -373.681702
where:
bonds (distance) C4'-P energy: -61.574
bonds (distance) P-C4' energy: -65.829
flat angles C4'-P-C4' energy: -81.335
flat angles P-C4'-P energy: -51.553
tors. eta vs tors. theta energy: -113.390
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: 3, replica: 8
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -1243.086971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.086971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.111613 (E_RNA)
where:
Base-Base interactions energy: -868.293
where: short stacking energy: -365.003
Base-Backbone interact. energy: -1.135
local terms energy: -374.683618
where:
bonds (distance) C4'-P energy: -70.160
bonds (distance) P-C4' energy: -69.628
flat angles C4'-P-C4' energy: -73.836
flat angles P-C4'-P energy: -51.850
tors. eta vs tors. theta energy: -109.210
Dist. restrs. and SS energy: 1.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -1213.314142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.314142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.986191 (E_RNA)
where:
Base-Base interactions energy: -860.172
where: short stacking energy: -354.655
Base-Backbone interact. energy: 0.438
local terms energy: -354.252275
where:
bonds (distance) C4'-P energy: -68.776
bonds (distance) P-C4' energy: -59.256
flat angles C4'-P-C4' energy: -76.156
flat angles P-C4'-P energy: -47.212
tors. eta vs tors. theta energy: -102.852
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: 5, replica: 5
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -1135.254020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.254020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.396901 (E_RNA)
where:
Base-Base interactions energy: -807.208
where: short stacking energy: -336.640
Base-Backbone interact. energy: -0.871
local terms energy: -328.317921
where:
bonds (distance) C4'-P energy: -58.071
bonds (distance) P-C4' energy: -55.751
flat angles C4'-P-C4' energy: -64.741
flat angles P-C4'-P energy: -51.000
tors. eta vs tors. theta energy: -98.755
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: 6, replica: 1
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -1092.693051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.693051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.657941 (E_RNA)
where:
Base-Base interactions energy: -772.656
where: short stacking energy: -311.476
Base-Backbone interact. energy: -1.527
local terms energy: -319.474864
where:
bonds (distance) C4'-P energy: -59.648
bonds (distance) P-C4' energy: -56.873
flat angles C4'-P-C4' energy: -67.825
flat angles P-C4'-P energy: -43.891
tors. eta vs tors. theta energy: -91.239
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: 7, replica: 4
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -1074.741278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.741278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.816603 (E_RNA)
where:
Base-Base interactions energy: -754.563
where: short stacking energy: -314.510
Base-Backbone interact. energy: -1.844
local terms energy: -319.409094
where:
bonds (distance) C4'-P energy: -58.024
bonds (distance) P-C4' energy: -64.727
flat angles C4'-P-C4' energy: -71.159
flat angles P-C4'-P energy: -39.291
tors. eta vs tors. theta energy: -86.208
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: 8, replica: 6
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -1044.477729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.477729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.638232 (E_RNA)
where:
Base-Base interactions energy: -727.690
where: short stacking energy: -307.703
Base-Backbone interact. energy: -0.173
local terms energy: -317.775739
where:
bonds (distance) C4'-P energy: -54.335
bonds (distance) P-C4' energy: -60.641
flat angles C4'-P-C4' energy: -67.758
flat angles P-C4'-P energy: -48.618
tors. eta vs tors. theta energy: -86.423
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: 9, replica: 2
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -940.094786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.094786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.422517 (E_RNA)
where:
Base-Base interactions energy: -684.578
where: short stacking energy: -285.546
Base-Backbone interact. energy: -1.137
local terms energy: -259.707418
where:
bonds (distance) C4'-P energy: -36.163
bonds (distance) P-C4' energy: -50.461
flat angles C4'-P-C4' energy: -62.409
flat angles P-C4'-P energy: -33.929
tors. eta vs tors. theta energy: -76.744
Dist. restrs. and SS energy: 5.328 (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: 3
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -964.549989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.549989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.978211 (E_RNA)
where:
Base-Base interactions energy: -689.845
where: short stacking energy: -270.985
Base-Backbone interact. energy: -0.252
local terms energy: -280.054416
where:
bonds (distance) C4'-P energy: -54.489
bonds (distance) P-C4' energy: -37.932
flat angles C4'-P-C4' energy: -65.663
flat angles P-C4'-P energy: -48.633
tors. eta vs tors. theta energy: -73.338
Dist. restrs. and SS energy: 5.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1332.886887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.886887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.889971 (E_RNA)
where:
Base-Base interactions energy: -949.206
where: short stacking energy: -374.694
Base-Backbone interact. energy: -0.589
local terms energy: -384.095248
where:
bonds (distance) C4'-P energy: -66.246
bonds (distance) P-C4' energy: -70.766
flat angles C4'-P-C4' energy: -82.082
flat angles P-C4'-P energy: -55.936
tors. eta vs tors. theta energy: -109.066
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: 2, replica: 9
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -1281.312497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.312497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.367588 (E_RNA)
where:
Base-Base interactions energy: -918.556
where: short stacking energy: -379.113
Base-Backbone interact. energy: -0.950
local terms energy: -362.861275
where:
bonds (distance) C4'-P energy: -69.037
bonds (distance) P-C4' energy: -58.365
flat angles C4'-P-C4' energy: -76.927
flat angles P-C4'-P energy: -55.105
tors. eta vs tors. theta energy: -103.427
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: 3, replica: 8
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -1240.038549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.038549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.510509 (E_RNA)
where:
Base-Base interactions energy: -881.410
where: short stacking energy: -358.628
Base-Backbone interact. energy: -0.385
local terms energy: -358.715516
where:
bonds (distance) C4'-P energy: -70.104
bonds (distance) P-C4' energy: -67.036
flat angles C4'-P-C4' energy: -71.738
flat angles P-C4'-P energy: -47.682
tors. eta vs tors. theta energy: -102.156
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: 239
Temperature: 1.050000
Total energy: -1203.634473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.634473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.476180 (E_RNA)
where:
Base-Base interactions energy: -848.620
where: short stacking energy: -338.420
Base-Backbone interact. energy: 0.746
local terms energy: -356.601459
where:
bonds (distance) C4'-P energy: -54.864
bonds (distance) P-C4' energy: -66.774
flat angles C4'-P-C4' energy: -77.626
flat angles P-C4'-P energy: -56.122
tors. eta vs tors. theta energy: -101.216
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -1156.032646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.032646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.741203 (E_RNA)
where:
Base-Base interactions energy: -813.041
where: short stacking energy: -326.728
Base-Backbone interact. energy: -0.490
local terms energy: -344.210758
where:
bonds (distance) C4'-P energy: -60.884
bonds (distance) P-C4' energy: -65.803
flat angles C4'-P-C4' energy: -63.862
flat angles P-C4'-P energy: -56.130
tors. eta vs tors. theta energy: -97.531
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: 6, replica: 1
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -1090.531831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.531831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.072916 (E_RNA)
where:
Base-Base interactions energy: -758.190
where: short stacking energy: -319.931
Base-Backbone interact. energy: -0.406
local terms energy: -332.490773
where:
bonds (distance) C4'-P energy: -66.918
bonds (distance) P-C4' energy: -64.559
flat angles C4'-P-C4' energy: -68.388
flat angles P-C4'-P energy: -37.659
tors. eta vs tors. theta energy: -94.966
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -1074.663453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.663453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.001709 (E_RNA)
where:
Base-Base interactions energy: -763.495
where: short stacking energy: -319.072
Base-Backbone interact. energy: -2.179
local terms energy: -311.327974
where:
bonds (distance) C4'-P energy: -51.253
bonds (distance) P-C4' energy: -58.000
flat angles C4'-P-C4' energy: -66.990
flat angles P-C4'-P energy: -46.708
tors. eta vs tors. theta energy: -88.377
Dist. restrs. and SS energy: 2.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -1048.825624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.825624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.631893 (E_RNA)
where:
Base-Base interactions energy: -747.361
where: short stacking energy: -308.325
Base-Backbone interact. energy: -0.388
local terms energy: -301.883172
where:
bonds (distance) C4'-P energy: -44.320
bonds (distance) P-C4' energy: -51.655
flat angles C4'-P-C4' energy: -70.604
flat angles P-C4'-P energy: -47.389
tors. eta vs tors. theta energy: -87.914
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -971.190243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.190243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.587890 (E_RNA)
where:
Base-Base interactions energy: -693.212
where: short stacking energy: -275.063
Base-Backbone interact. energy: 2.142
local terms energy: -281.517527
where:
bonds (distance) C4'-P energy: -52.864
bonds (distance) P-C4' energy: -59.051
flat angles C4'-P-C4' energy: -60.927
flat angles P-C4'-P energy: -41.669
tors. eta vs tors. theta energy: -67.007
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: 10, replica: 3
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -937.765071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.765071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.225995 (E_RNA)
where:
Base-Base interactions energy: -662.298
where: short stacking energy: -259.800
Base-Backbone interact. energy: -0.784
local terms energy: -278.143478
where:
bonds (distance) C4'-P energy: -43.776
bonds (distance) P-C4' energy: -56.538
flat angles C4'-P-C4' energy: -66.761
flat angles P-C4'-P energy: -41.107
tors. eta vs tors. theta energy: -69.961
Dist. restrs. and SS energy: 3.461 (S_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: 240
Temperature: 0.900000
Total energy: -1323.502987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.502987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.036467 (E_RNA)
where:
Base-Base interactions energy: -965.472
where: short stacking energy: -394.804
Base-Backbone interact. energy: -0.115
local terms energy: -358.450409
where:
bonds (distance) C4'-P energy: -71.583
bonds (distance) P-C4' energy: -51.840
flat angles C4'-P-C4' energy: -80.301
flat angles P-C4'-P energy: -50.015
tors. eta vs tors. theta energy: -104.712
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: 9
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -1315.797672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.797672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.877046 (E_RNA)
where:
Base-Base interactions energy: -934.577
where: short stacking energy: -379.367
Base-Backbone interact. energy: -1.506
local terms energy: -380.794535
where:
bonds (distance) C4'-P energy: -60.351
bonds (distance) P-C4' energy: -67.162
flat angles C4'-P-C4' energy: -83.607
flat angles P-C4'-P energy: -56.295
tors. eta vs tors. theta energy: -113.379
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -1238.589786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.589786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.128177 (E_RNA)
where:
Base-Base interactions energy: -871.783
where: short stacking energy: -368.107
Base-Backbone interact. energy: -1.122
local terms energy: -367.223204
where:
bonds (distance) C4'-P energy: -60.103
bonds (distance) P-C4' energy: -71.510
flat angles C4'-P-C4' energy: -73.748
flat angles P-C4'-P energy: -56.221
tors. eta vs tors. theta energy: -105.641
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: 7
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -1202.369123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.369123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.252021 (E_RNA)
where:
Base-Base interactions energy: -870.300
where: short stacking energy: -334.563
Base-Backbone interact. energy: -1.004
local terms energy: -331.948638
where:
bonds (distance) C4'-P energy: -62.125
bonds (distance) P-C4' energy: -63.238
flat angles C4'-P-C4' energy: -71.509
flat angles P-C4'-P energy: -46.999
tors. eta vs tors. theta energy: -88.078
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: 5, replica: 5
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -1153.737017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.737017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.577232 (E_RNA)
where:
Base-Base interactions energy: -815.669
where: short stacking energy: -330.878
Base-Backbone interact. energy: -0.170
local terms energy: -338.738435
where:
bonds (distance) C4'-P energy: -56.432
bonds (distance) P-C4' energy: -72.997
flat angles C4'-P-C4' energy: -61.295
flat angles P-C4'-P energy: -52.021
tors. eta vs tors. theta energy: -95.994
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: 6, replica: 1
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -1096.862513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.862513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.166430 (E_RNA)
where:
Base-Base interactions energy: -768.031
where: short stacking energy: -315.492
Base-Backbone interact. energy: -0.677
local terms energy: -329.458475
where:
bonds (distance) C4'-P energy: -58.265
bonds (distance) P-C4' energy: -58.719
flat angles C4'-P-C4' energy: -71.892
flat angles P-C4'-P energy: -52.519
tors. eta vs tors. theta energy: -88.064
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -1050.064154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.064154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.634651 (E_RNA)
where:
Base-Base interactions energy: -743.990
where: short stacking energy: -317.037
Base-Backbone interact. energy: -0.878
local terms energy: -306.766175
where:
bonds (distance) C4'-P energy: -61.472
bonds (distance) P-C4' energy: -54.781
flat angles C4'-P-C4' energy: -66.521
flat angles P-C4'-P energy: -39.353
tors. eta vs tors. theta energy: -84.640
Dist. restrs. and SS energy: 1.570 (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: 4
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -1052.836245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.836245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.352725 (E_RNA)
where:
Base-Base interactions energy: -743.588
where: short stacking energy: -307.225
Base-Backbone interact. energy: 0.754
local terms energy: -314.519589
where:
bonds (distance) C4'-P energy: -59.616
bonds (distance) P-C4' energy: -59.365
flat angles C4'-P-C4' energy: -68.531
flat angles P-C4'-P energy: -38.761
tors. eta vs tors. theta energy: -88.246
Dist. restrs. and SS energy: 4.516 (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: 3
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -974.953503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.953503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.954424 (E_RNA)
where:
Base-Base interactions energy: -691.471
where: short stacking energy: -279.798
Base-Backbone interact. energy: 1.452
local terms energy: -288.935185
where:
bonds (distance) C4'-P energy: -54.763
bonds (distance) P-C4' energy: -61.270
flat angles C4'-P-C4' energy: -66.447
flat angles P-C4'-P energy: -34.907
tors. eta vs tors. theta energy: -71.549
Dist. restrs. and SS energy: 4.001 (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: 2
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -944.170621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.170621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.159057 (E_RNA)
where:
Base-Base interactions energy: -680.559
where: short stacking energy: -267.878
Base-Backbone interact. energy: 5.893
local terms energy: -270.492814
where:
bonds (distance) C4'-P energy: -56.371
bonds (distance) P-C4' energy: -54.170
flat angles C4'-P-C4' energy: -57.270
flat angles P-C4'-P energy: -37.636
tors. eta vs tors. theta energy: -65.045
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: 1, replica: 10
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1309.230186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.230186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.527283 (E_RNA)
where:
Base-Base interactions energy: -942.281
where: short stacking energy: -361.525
Base-Backbone interact. energy: -0.843
local terms energy: -366.403772
where:
bonds (distance) C4'-P energy: -62.197
bonds (distance) P-C4' energy: -70.683
flat angles C4'-P-C4' energy: -79.778
flat angles P-C4'-P energy: -52.812
tors. eta vs tors. theta energy: -100.933
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -1319.874854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.874854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.975698 (E_RNA)
where:
Base-Base interactions energy: -943.483
where: short stacking energy: -378.876
Base-Backbone interact. energy: -0.707
local terms energy: -376.786486
where:
bonds (distance) C4'-P energy: -69.990
bonds (distance) P-C4' energy: -57.997
flat angles C4'-P-C4' energy: -79.899
flat angles P-C4'-P energy: -53.523
tors. eta vs tors. theta energy: -115.377
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: 3, replica: 8
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -1232.216590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.216590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.554715 (E_RNA)
where:
Base-Base interactions energy: -872.873
where: short stacking energy: -364.991
Base-Backbone interact. energy: -2.611
local terms energy: -357.070159
where:
bonds (distance) C4'-P energy: -64.157
bonds (distance) P-C4' energy: -64.726
flat angles C4'-P-C4' energy: -78.366
flat angles P-C4'-P energy: -43.527
tors. eta vs tors. theta energy: -106.295
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: 4, replica: 7
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -1218.833704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.833704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.242977 (E_RNA)
where:
Base-Base interactions energy: -856.393
where: short stacking energy: -353.338
Base-Backbone interact. energy: -2.368
local terms energy: -360.482661
where:
bonds (distance) C4'-P energy: -67.171
bonds (distance) P-C4' energy: -56.840
flat angles C4'-P-C4' energy: -85.889
flat angles P-C4'-P energy: -54.288
tors. eta vs tors. theta energy: -96.294
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: 5
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -1155.834174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.834174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.473147 (E_RNA)
where:
Base-Base interactions energy: -834.510
where: short stacking energy: -337.662
Base-Backbone interact. energy: -0.527
local terms energy: -321.435967
where:
bonds (distance) C4'-P energy: -57.073
bonds (distance) P-C4' energy: -55.046
flat angles C4'-P-C4' energy: -69.612
flat angles P-C4'-P energy: -51.622
tors. eta vs tors. theta energy: -88.084
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: 6, replica: 1
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -1106.561210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.561210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.242386 (E_RNA)
where:
Base-Base interactions energy: -779.668
where: short stacking energy: -321.780
Base-Backbone interact. energy: 1.585
local terms energy: -330.159659
where:
bonds (distance) C4'-P energy: -67.695
bonds (distance) P-C4' energy: -63.825
flat angles C4'-P-C4' energy: -70.062
flat angles P-C4'-P energy: -38.620
tors. eta vs tors. theta energy: -89.957
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: 7, replica: 6
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -1058.808008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.808008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.043413 (E_RNA)
where:
Base-Base interactions energy: -752.302
where: short stacking energy: -313.606
Base-Backbone interact. energy: -1.285
local terms energy: -306.456373
where:
bonds (distance) C4'-P energy: -46.051
bonds (distance) P-C4' energy: -56.372
flat angles C4'-P-C4' energy: -67.295
flat angles P-C4'-P energy: -45.268
tors. eta vs tors. theta energy: -91.471
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: 8, replica: 4
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -1062.396072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.396072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.852922 (E_RNA)
where:
Base-Base interactions energy: -743.658
where: short stacking energy: -300.149
Base-Backbone interact. energy: -1.850
local terms energy: -318.345593
where:
bonds (distance) C4'-P energy: -60.875
bonds (distance) P-C4' energy: -64.813
flat angles C4'-P-C4' energy: -66.705
flat angles P-C4'-P energy: -41.372
tors. eta vs tors. theta energy: -84.581
Dist. restrs. and SS energy: 1.457 (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: 3
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -960.521031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.521031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.010022 (E_RNA)
where:
Base-Base interactions energy: -684.409
where: short stacking energy: -261.439
Base-Backbone interact. energy: -1.675
local terms energy: -278.925980
where:
bonds (distance) C4'-P energy: -42.779
bonds (distance) P-C4' energy: -64.888
flat angles C4'-P-C4' energy: -61.220
flat angles P-C4'-P energy: -42.078
tors. eta vs tors. theta energy: -67.961
Dist. restrs. and SS energy: 4.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -938.250691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.250691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.178867 (E_RNA)
where:
Base-Base interactions energy: -667.040
where: short stacking energy: -262.013
Base-Backbone interact. energy: 0.098
local terms energy: -272.236193
where:
bonds (distance) C4'-P energy: -49.266
bonds (distance) P-C4' energy: -44.678
flat angles C4'-P-C4' energy: -59.544
flat angles P-C4'-P energy: -46.301
tors. eta vs tors. theta energy: -72.445
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: 1, replica: 9
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1343.587167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.587167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.454217 (E_RNA)
where:
Base-Base interactions energy: -957.118
where: short stacking energy: -402.655
Base-Backbone interact. energy: -1.262
local terms energy: -386.074469
where:
bonds (distance) C4'-P energy: -63.912
bonds (distance) P-C4' energy: -77.407
flat angles C4'-P-C4' energy: -73.921
flat angles P-C4'-P energy: -48.026
tors. eta vs tors. theta energy: -122.809
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: 2, replica: 10
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -1288.312022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.312022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.627893 (E_RNA)
where:
Base-Base interactions energy: -921.964
where: short stacking energy: -365.778
Base-Backbone interact. energy: -1.340
local terms energy: -366.323589
where:
bonds (distance) C4'-P energy: -56.363
bonds (distance) P-C4' energy: -68.425
flat angles C4'-P-C4' energy: -84.765
flat angles P-C4'-P energy: -48.496
tors. eta vs tors. theta energy: -108.275
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -1245.587341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.587341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.585871 (E_RNA)
where:
Base-Base interactions energy: -889.612
where: short stacking energy: -379.565
Base-Backbone interact. energy: 0.052
local terms energy: -357.026521
where:
bonds (distance) C4'-P energy: -57.476
bonds (distance) P-C4' energy: -62.663
flat angles C4'-P-C4' energy: -78.843
flat angles P-C4'-P energy: -48.482
tors. eta vs tors. theta energy: -109.563
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: 4, replica: 7
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -1216.815648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.815648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.887600 (E_RNA)
where:
Base-Base interactions energy: -852.674
where: short stacking energy: -347.489
Base-Backbone interact. energy: -1.002
local terms energy: -364.211534
where:
bonds (distance) C4'-P energy: -70.662
bonds (distance) P-C4' energy: -68.121
flat angles C4'-P-C4' energy: -74.660
flat angles P-C4'-P energy: -50.844
tors. eta vs tors. theta energy: -99.925
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -1145.246752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.246752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.805591 (E_RNA)
where:
Base-Base interactions energy: -810.995
where: short stacking energy: -335.321
Base-Backbone interact. energy: -0.534
local terms energy: -335.276352
where:
bonds (distance) C4'-P energy: -63.192
bonds (distance) P-C4' energy: -53.429
flat angles C4'-P-C4' energy: -62.662
flat angles P-C4'-P energy: -57.811
tors. eta vs tors. theta energy: -98.182
Dist. restrs. and SS energy: 1.559 (S_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: 242
Temperature: 1.150000
Total energy: -1124.819083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.819083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.071248 (E_RNA)
where:
Base-Base interactions energy: -782.133
where: short stacking energy: -323.836
Base-Backbone interact. energy: -0.609
local terms energy: -343.329746
where:
bonds (distance) C4'-P energy: -56.470
bonds (distance) P-C4' energy: -71.475
flat angles C4'-P-C4' energy: -65.843
flat angles P-C4'-P energy: -55.838
tors. eta vs tors. theta energy: -93.704
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: 7, replica: 6
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -1048.156355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.156355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.664193 (E_RNA)
where:
Base-Base interactions energy: -729.378
where: short stacking energy: -290.022
Base-Backbone interact. energy: -1.854
local terms energy: -318.431771
where:
bonds (distance) C4'-P energy: -70.086
bonds (distance) P-C4' energy: -58.299
flat angles C4'-P-C4' energy: -66.865
flat angles P-C4'-P energy: -43.234
tors. eta vs tors. theta energy: -79.948
Dist. restrs. and SS energy: 1.508 (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: 4
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -1030.343108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.343108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.385375 (E_RNA)
where:
Base-Base interactions energy: -728.177
where: short stacking energy: -293.954
Base-Backbone interact. energy: 1.092
local terms energy: -304.300714
where:
bonds (distance) C4'-P energy: -66.338
bonds (distance) P-C4' energy: -51.893
flat angles C4'-P-C4' energy: -56.618
flat angles P-C4'-P energy: -49.286
tors. eta vs tors. theta energy: -80.165
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: 2
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -962.772826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.772826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.381374 (E_RNA)
where:
Base-Base interactions energy: -699.255
where: short stacking energy: -273.246
Base-Backbone interact. energy: -2.682
local terms energy: -261.444106
where:
bonds (distance) C4'-P energy: -51.535
bonds (distance) P-C4' energy: -45.794
flat angles C4'-P-C4' energy: -63.308
flat angles P-C4'-P energy: -35.386
tors. eta vs tors. theta energy: -65.421
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: 3
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -916.341205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.341205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.428591 (E_RNA)
where:
Base-Base interactions energy: -672.246
where: short stacking energy: -268.561
Base-Backbone interact. energy: 6.082
local terms energy: -253.264772
where:
bonds (distance) C4'-P energy: -45.404
bonds (distance) P-C4' energy: -51.016
flat angles C4'-P-C4' energy: -49.643
flat angles P-C4'-P energy: -37.116
tors. eta vs tors. theta energy: -70.086
Dist. restrs. and SS energy: 3.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1346.037532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.037532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.213792 (E_RNA)
where:
Base-Base interactions energy: -929.809
where: short stacking energy: -380.777
Base-Backbone interact. energy: -1.369
local terms energy: -415.035689
where:
bonds (distance) C4'-P energy: -71.514
bonds (distance) P-C4' energy: -75.867
flat angles C4'-P-C4' energy: -83.875
flat angles P-C4'-P energy: -61.163
tors. eta vs tors. theta energy: -122.616
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: 10
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -1313.708321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.708321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.991857 (E_RNA)
where:
Base-Base interactions energy: -942.763
where: short stacking energy: -383.295
Base-Backbone interact. energy: -1.426
local terms energy: -370.802949
where:
bonds (distance) C4'-P energy: -61.956
bonds (distance) P-C4' energy: -61.650
flat angles C4'-P-C4' energy: -80.463
flat angles P-C4'-P energy: -62.165
tors. eta vs tors. theta energy: -104.569
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: 3, replica: 8
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -1235.250062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.250062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.678162 (E_RNA)
where:
Base-Base interactions energy: -876.440
where: short stacking energy: -359.076
Base-Backbone interact. energy: -0.959
local terms energy: -359.279930
where:
bonds (distance) C4'-P energy: -58.568
bonds (distance) P-C4' energy: -59.316
flat angles C4'-P-C4' energy: -71.249
flat angles P-C4'-P energy: -62.906
tors. eta vs tors. theta energy: -107.242
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -1241.927825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.927825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.385977 (E_RNA)
where:
Base-Base interactions energy: -856.787
where: short stacking energy: -346.772
Base-Backbone interact. energy: -0.450
local terms energy: -385.149115
where:
bonds (distance) C4'-P energy: -65.885
bonds (distance) P-C4' energy: -78.041
flat angles C4'-P-C4' energy: -73.525
flat angles P-C4'-P energy: -56.810
tors. eta vs tors. theta energy: -110.888
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: 1
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -1133.759332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.759332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.170230 (E_RNA)
where:
Base-Base interactions energy: -798.603
where: short stacking energy: -339.237
Base-Backbone interact. energy: -2.352
local terms energy: -334.215982
where:
bonds (distance) C4'-P energy: -59.445
bonds (distance) P-C4' energy: -51.877
flat angles C4'-P-C4' energy: -80.492
flat angles P-C4'-P energy: -51.592
tors. eta vs tors. theta energy: -90.810
Dist. restrs. and SS energy: 1.411 (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: 5
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -1107.294331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.294331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.552796 (E_RNA)
where:
Base-Base interactions energy: -789.775
where: short stacking energy: -327.944
Base-Backbone interact. energy: -2.055
local terms energy: -316.722244
where:
bonds (distance) C4'-P energy: -65.989
bonds (distance) P-C4' energy: -57.846
flat angles C4'-P-C4' energy: -71.920
flat angles P-C4'-P energy: -37.435
tors. eta vs tors. theta energy: -83.532
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: 7, replica: 6
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -1057.813042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.813042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.089973 (E_RNA)
where:
Base-Base interactions energy: -742.094
where: short stacking energy: -317.935
Base-Backbone interact. energy: -1.582
local terms energy: -315.413768
where:
bonds (distance) C4'-P energy: -52.640
bonds (distance) P-C4' energy: -63.564
flat angles C4'-P-C4' energy: -69.104
flat angles P-C4'-P energy: -47.269
tors. eta vs tors. theta energy: -82.838
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: 8, replica: 4
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -1001.779054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.779054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.314348 (E_RNA)
where:
Base-Base interactions energy: -715.220
where: short stacking energy: -290.137
Base-Backbone interact. energy: -0.087
local terms energy: -290.007743
where:
bonds (distance) C4'-P energy: -47.161
bonds (distance) P-C4' energy: -51.545
flat angles C4'-P-C4' energy: -63.460
flat angles P-C4'-P energy: -48.362
tors. eta vs tors. theta energy: -79.480
Dist. restrs. and SS energy: 3.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -950.286718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.286718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.606092 (E_RNA)
where:
Base-Base interactions energy: -683.433
where: short stacking energy: -266.402
Base-Backbone interact. energy: -0.304
local terms energy: -267.869013
where:
bonds (distance) C4'-P energy: -47.393
bonds (distance) P-C4' energy: -45.318
flat angles C4'-P-C4' energy: -55.827
flat angles P-C4'-P energy: -52.452
tors. eta vs tors. theta energy: -66.878
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: 3
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -936.494945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.494945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.915605 (E_RNA)
where:
Base-Base interactions energy: -667.287
where: short stacking energy: -267.722
Base-Backbone interact. energy: 3.239
local terms energy: -273.867601
where:
bonds (distance) C4'-P energy: -50.881
bonds (distance) P-C4' energy: -64.046
flat angles C4'-P-C4' energy: -56.028
flat angles P-C4'-P energy: -29.992
tors. eta vs tors. theta energy: -72.920
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: 9
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -1338.070906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.070906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.398126 (E_RNA)
where:
Base-Base interactions energy: -949.539
where: short stacking energy: -395.496
Base-Backbone interact. energy: -0.322
local terms energy: -388.537430
where:
bonds (distance) C4'-P energy: -65.697
bonds (distance) P-C4' energy: -73.268
flat angles C4'-P-C4' energy: -74.802
flat angles P-C4'-P energy: -60.232
tors. eta vs tors. theta energy: -114.539
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -1297.230438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.230438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.506608 (E_RNA)
where:
Base-Base interactions energy: -949.163
where: short stacking energy: -365.566
Base-Backbone interact. energy: -1.093
local terms energy: -348.250991
where:
bonds (distance) C4'-P energy: -51.874
bonds (distance) P-C4' energy: -65.340
flat angles C4'-P-C4' energy: -79.399
flat angles P-C4'-P energy: -45.370
tors. eta vs tors. theta energy: -106.268
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: 7
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -1237.016797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.016797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.593751 (E_RNA)
where:
Base-Base interactions energy: -882.762
where: short stacking energy: -350.383
Base-Backbone interact. energy: 0.659
local terms energy: -355.491430
where:
bonds (distance) C4'-P energy: -60.163
bonds (distance) P-C4' energy: -62.789
flat angles C4'-P-C4' energy: -78.015
flat angles P-C4'-P energy: -54.892
tors. eta vs tors. theta energy: -99.631
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -1211.402521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.402521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.374516 (E_RNA)
where:
Base-Base interactions energy: -866.255
where: short stacking energy: -367.667
Base-Backbone interact. energy: 3.850
local terms energy: -349.969824
where:
bonds (distance) C4'-P energy: -65.577
bonds (distance) P-C4' energy: -59.083
flat angles C4'-P-C4' energy: -76.422
flat angles P-C4'-P energy: -45.321
tors. eta vs tors. theta energy: -103.568
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: 5, replica: 5
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -1139.242105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.242105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.762086 (E_RNA)
where:
Base-Base interactions energy: -800.449
where: short stacking energy: -334.142
Base-Backbone interact. energy: -0.540
local terms energy: -339.772641
where:
bonds (distance) C4'-P energy: -54.723
bonds (distance) P-C4' energy: -70.482
flat angles C4'-P-C4' energy: -73.457
flat angles P-C4'-P energy: -47.664
tors. eta vs tors. theta energy: -93.446
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: 6, replica: 1
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -1109.139615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.139615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.611074 (E_RNA)
where:
Base-Base interactions energy: -780.846
where: short stacking energy: -328.517
Base-Backbone interact. energy: -1.443
local terms energy: -328.321189
where:
bonds (distance) C4'-P energy: -64.085
bonds (distance) P-C4' energy: -69.057
flat angles C4'-P-C4' energy: -62.048
flat angles P-C4'-P energy: -46.171
tors. eta vs tors. theta energy: -86.961
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: 244
Temperature: 1.200000
Total energy: -1032.995478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.995478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.936803 (E_RNA)
where:
Base-Base interactions energy: -723.299
where: short stacking energy: -310.115
Base-Backbone interact. energy: -1.066
local terms energy: -309.572162
where:
bonds (distance) C4'-P energy: -56.435
bonds (distance) P-C4' energy: -56.154
flat angles C4'-P-C4' energy: -61.484
flat angles P-C4'-P energy: -48.437
tors. eta vs tors. theta energy: -87.063
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -996.827883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.827883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.280109 (E_RNA)
where:
Base-Base interactions energy: -710.364
where: short stacking energy: -291.769
Base-Backbone interact. energy: -0.325
local terms energy: -288.591101
where:
bonds (distance) C4'-P energy: -53.843
bonds (distance) P-C4' energy: -57.328
flat angles C4'-P-C4' energy: -61.733
flat angles P-C4'-P energy: -42.672
tors. eta vs tors. theta energy: -73.015
Dist. restrs. and SS energy: 2.452 (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: 2
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -965.396128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.396128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.929375 (E_RNA)
where:
Base-Base interactions energy: -689.865
where: short stacking energy: -277.313
Base-Backbone interact. energy: -0.287
local terms energy: -278.777588
where:
bonds (distance) C4'-P energy: -47.569
bonds (distance) P-C4' energy: -60.539
flat angles C4'-P-C4' energy: -62.673
flat angles P-C4'-P energy: -31.025
tors. eta vs tors. theta energy: -76.973
Dist. restrs. and SS energy: 3.533 (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: 3
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -928.036846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.036846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.060097 (E_RNA)
where:
Base-Base interactions energy: -659.886
where: short stacking energy: -250.071
Base-Backbone interact. energy: 9.282
local terms energy: -280.455579
where:
bonds (distance) C4'-P energy: -52.999
bonds (distance) P-C4' energy: -55.488
flat angles C4'-P-C4' energy: -60.823
flat angles P-C4'-P energy: -39.051
tors. eta vs tors. theta energy: -72.094
Dist. restrs. and SS energy: 3.023 (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: 9
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1331.606886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.606886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.836039 (E_RNA)
where:
Base-Base interactions energy: -927.309
where: short stacking energy: -394.967
Base-Backbone interact. energy: -1.055
local terms energy: -404.472731
where:
bonds (distance) C4'-P energy: -78.647
bonds (distance) P-C4' energy: -69.960
flat angles C4'-P-C4' energy: -80.335
flat angles P-C4'-P energy: -63.156
tors. eta vs tors. theta energy: -112.375
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -1302.197345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.197345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.265243 (E_RNA)
where:
Base-Base interactions energy: -930.497
where: short stacking energy: -360.824
Base-Backbone interact. energy: -1.909
local terms energy: -370.859889
where:
bonds (distance) C4'-P energy: -65.918
bonds (distance) P-C4' energy: -66.569
flat angles C4'-P-C4' energy: -79.132
flat angles P-C4'-P energy: -55.319
tors. eta vs tors. theta energy: -103.922
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: 3, replica: 7
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -1251.648810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.648810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.941239 (E_RNA)
where:
Base-Base interactions energy: -887.830
where: short stacking energy: -350.635
Base-Backbone interact. energy: -1.739
local terms energy: -363.372856
where:
bonds (distance) C4'-P energy: -62.315
bonds (distance) P-C4' energy: -71.466
flat angles C4'-P-C4' energy: -83.569
flat angles P-C4'-P energy: -50.373
tors. eta vs tors. theta energy: -95.650
Dist. restrs. and SS energy: 1.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -1220.333947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.333947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.167647 (E_RNA)
where:
Base-Base interactions energy: -862.152
where: short stacking energy: -349.082
Base-Backbone interact. energy: 0.192
local terms energy: -360.207675
where:
bonds (distance) C4'-P energy: -64.411
bonds (distance) P-C4' energy: -65.166
flat angles C4'-P-C4' energy: -75.747
flat angles P-C4'-P energy: -50.323
tors. eta vs tors. theta energy: -104.561
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: 5, replica: 5
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -1123.321935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.321935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.778270 (E_RNA)
where:
Base-Base interactions energy: -808.029
where: short stacking energy: -321.115
Base-Backbone interact. energy: -1.622
local terms energy: -314.126522
where:
bonds (distance) C4'-P energy: -63.688
bonds (distance) P-C4' energy: -54.516
flat angles C4'-P-C4' energy: -64.462
flat angles P-C4'-P energy: -43.303
tors. eta vs tors. theta energy: -88.158
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -1117.916219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.916219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.219410 (E_RNA)
where:
Base-Base interactions energy: -792.457
where: short stacking energy: -339.704
Base-Backbone interact. energy: -1.248
local terms energy: -325.513783
where:
bonds (distance) C4'-P energy: -51.738
bonds (distance) P-C4' energy: -55.615
flat angles C4'-P-C4' energy: -69.515
flat angles P-C4'-P energy: -50.521
tors. eta vs tors. theta energy: -98.124
Dist. restrs. and SS energy: 1.303 (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: 6
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -1056.208254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.208254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.381934 (E_RNA)
where:
Base-Base interactions energy: -737.738
where: short stacking energy: -304.486
Base-Backbone interact. energy: -0.758
local terms energy: -318.885036
where:
bonds (distance) C4'-P energy: -70.584
bonds (distance) P-C4' energy: -66.691
flat angles C4'-P-C4' energy: -60.756
flat angles P-C4'-P energy: -40.375
tors. eta vs tors. theta energy: -80.479
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: 8, replica: 2
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -999.576141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.576141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.155636 (E_RNA)
where:
Base-Base interactions energy: -703.550
where: short stacking energy: -292.897
Base-Backbone interact. energy: -4.210
local terms energy: -293.395667
where:
bonds (distance) C4'-P energy: -52.587
bonds (distance) P-C4' energy: -57.995
flat angles C4'-P-C4' energy: -60.889
flat angles P-C4'-P energy: -49.420
tors. eta vs tors. theta energy: -72.506
Dist. restrs. and SS energy: 1.579 (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: 4
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -969.410385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.410385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.471877 (E_RNA)
where:
Base-Base interactions energy: -676.765
where: short stacking energy: -264.407
Base-Backbone interact. energy: 0.518
local terms energy: -295.224902
where:
bonds (distance) C4'-P energy: -60.557
bonds (distance) P-C4' energy: -63.784
flat angles C4'-P-C4' energy: -57.692
flat angles P-C4'-P energy: -40.018
tors. eta vs tors. theta energy: -73.173
Dist. restrs. and SS energy: 2.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -927.376529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.376529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.984815 (E_RNA)
where:
Base-Base interactions energy: -669.490
where: short stacking energy: -276.956
Base-Backbone interact. energy: 7.935
local terms energy: -271.429388
where:
bonds (distance) C4'-P energy: -54.185
bonds (distance) P-C4' energy: -52.122
flat angles C4'-P-C4' energy: -65.934
flat angles P-C4'-P energy: -31.380
tors. eta vs tors. theta energy: -67.808
Dist. restrs. and SS energy: 5.608 (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: 9
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1333.239509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.239509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.250257 (E_RNA)
where:
Base-Base interactions energy: -953.807
where: short stacking energy: -395.040
Base-Backbone interact. energy: -1.096
local terms energy: -379.347905
where:
bonds (distance) C4'-P energy: -61.196
bonds (distance) P-C4' energy: -66.571
flat angles C4'-P-C4' energy: -82.384
flat angles P-C4'-P energy: -54.380
tors. eta vs tors. theta energy: -114.818
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -1318.857542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.857542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.227980 (E_RNA)
where:
Base-Base interactions energy: -954.490
where: short stacking energy: -372.126
Base-Backbone interact. energy: -0.504
local terms energy: -364.234304
where:
bonds (distance) C4'-P energy: -56.492
bonds (distance) P-C4' energy: -66.512
flat angles C4'-P-C4' energy: -83.305
flat angles P-C4'-P energy: -53.679
tors. eta vs tors. theta energy: -104.245
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: 8
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -1240.218024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.218024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.745159 (E_RNA)
where:
Base-Base interactions energy: -871.743
where: short stacking energy: -362.553
Base-Backbone interact. energy: -0.193
local terms energy: -368.809782
where:
bonds (distance) C4'-P energy: -71.067
bonds (distance) P-C4' energy: -63.812
flat angles C4'-P-C4' energy: -82.096
flat angles P-C4'-P energy: -51.177
tors. eta vs tors. theta energy: -100.659
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: 4, replica: 7
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -1245.090933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.090933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.007401 (E_RNA)
where:
Base-Base interactions energy: -885.545
where: short stacking energy: -368.107
Base-Backbone interact. energy: -1.801
local terms energy: -358.661378
where:
bonds (distance) C4'-P energy: -45.452
bonds (distance) P-C4' energy: -72.720
flat angles C4'-P-C4' energy: -79.322
flat angles P-C4'-P energy: -56.864
tors. eta vs tors. theta energy: -104.304
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: 5, replica: 1
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -1157.653799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.653799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.129624 (E_RNA)
where:
Base-Base interactions energy: -807.191
where: short stacking energy: -330.844
Base-Backbone interact. energy: -1.034
local terms energy: -350.904551
where:
bonds (distance) C4'-P energy: -65.173
bonds (distance) P-C4' energy: -62.508
flat angles C4'-P-C4' energy: -74.277
flat angles P-C4'-P energy: -59.791
tors. eta vs tors. theta energy: -89.156
Dist. restrs. and SS energy: 1.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -1125.560543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.560543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.953720 (E_RNA)
where:
Base-Base interactions energy: -791.121
where: short stacking energy: -322.828
Base-Backbone interact. energy: -1.954
local terms energy: -333.878899
where:
bonds (distance) C4'-P energy: -67.089
bonds (distance) P-C4' energy: -59.998
flat angles C4'-P-C4' energy: -70.522
flat angles P-C4'-P energy: -47.172
tors. eta vs tors. theta energy: -89.099
Dist. restrs. and SS energy: 1.393 (S_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: 246
Temperature: 1.200000
Total energy: -1041.419200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.419200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.341434 (E_RNA)
where:
Base-Base interactions energy: -723.119
where: short stacking energy: -294.490
Base-Backbone interact. energy: 0.031
local terms energy: -319.253133
where:
bonds (distance) C4'-P energy: -52.068
bonds (distance) P-C4' energy: -63.818
flat angles C4'-P-C4' energy: -73.778
flat angles P-C4'-P energy: -55.325
tors. eta vs tors. theta energy: -74.264
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: 8, replica: 2
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -986.841070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.841070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.574837 (E_RNA)
where:
Base-Base interactions energy: -696.321
where: short stacking energy: -283.510
Base-Backbone interact. energy: 0.717
local terms energy: -292.971458
where:
bonds (distance) C4'-P energy: -54.200
bonds (distance) P-C4' energy: -58.869
flat angles C4'-P-C4' energy: -64.878
flat angles P-C4'-P energy: -52.871
tors. eta vs tors. theta energy: -62.154
Dist. restrs. and SS energy: 1.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -956.824928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.824928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.911712 (E_RNA)
where:
Base-Base interactions energy: -684.440
where: short stacking energy: -272.505
Base-Backbone interact. energy: 0.479
local terms energy: -275.950421
where:
bonds (distance) C4'-P energy: -40.395
bonds (distance) P-C4' energy: -54.615
flat angles C4'-P-C4' energy: -63.013
flat angles P-C4'-P energy: -47.310
tors. eta vs tors. theta energy: -70.618
Dist. restrs. and SS energy: 3.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -927.698601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.698601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.620935 (E_RNA)
where:
Base-Base interactions energy: -657.052
where: short stacking energy: -262.755
Base-Backbone interact. energy: -0.213
local terms energy: -272.355576
where:
bonds (distance) C4'-P energy: -61.322
bonds (distance) P-C4' energy: -54.806
flat angles C4'-P-C4' energy: -59.119
flat angles P-C4'-P energy: -33.639
tors. eta vs tors. theta energy: -63.469
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: 9
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1319.190184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.190184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.713639 (E_RNA)
where:
Base-Base interactions energy: -943.363
where: short stacking energy: -387.794
Base-Backbone interact. energy: -1.696
local terms energy: -374.654034
where:
bonds (distance) C4'-P energy: -60.112
bonds (distance) P-C4' energy: -71.726
flat angles C4'-P-C4' energy: -76.274
flat angles P-C4'-P energy: -58.004
tors. eta vs tors. theta energy: -108.538
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -1305.240698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.240698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.710013 (E_RNA)
where:
Base-Base interactions energy: -926.772
where: short stacking energy: -370.281
Base-Backbone interact. energy: -1.641
local terms energy: -378.296148
where:
bonds (distance) C4'-P energy: -68.044
bonds (distance) P-C4' energy: -73.274
flat angles C4'-P-C4' energy: -78.995
flat angles P-C4'-P energy: -51.540
tors. eta vs tors. theta energy: -106.443
Dist. restrs. and SS energy: 1.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -1229.956542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.956542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.741927 (E_RNA)
where:
Base-Base interactions energy: -867.658
where: short stacking energy: -350.264
Base-Backbone interact. energy: -1.163
local terms energy: -361.920520
where:
bonds (distance) C4'-P energy: -68.708
bonds (distance) P-C4' energy: -58.857
flat angles C4'-P-C4' energy: -73.442
flat angles P-C4'-P energy: -59.513
tors. eta vs tors. theta energy: -101.401
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: 7
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -1225.402043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.402043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.992667 (E_RNA)
where:
Base-Base interactions energy: -876.836
where: short stacking energy: -356.839
Base-Backbone interact. energy: -0.784
local terms energy: -348.372723
where:
bonds (distance) C4'-P energy: -55.564
bonds (distance) P-C4' energy: -63.887
flat angles C4'-P-C4' energy: -76.223
flat angles P-C4'-P energy: -48.549
tors. eta vs tors. theta energy: -104.150
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -1118.468040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.468040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.614402 (E_RNA)
where:
Base-Base interactions energy: -786.246
where: short stacking energy: -314.793
Base-Backbone interact. energy: -1.498
local terms energy: -331.870078
where:
bonds (distance) C4'-P energy: -52.690
bonds (distance) P-C4' energy: -68.012
flat angles C4'-P-C4' energy: -73.345
flat angles P-C4'-P energy: -50.653
tors. eta vs tors. theta energy: -87.171
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: 6, replica: 5
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -1120.290251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.290251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.885168 (E_RNA)
where:
Base-Base interactions energy: -800.948
where: short stacking energy: -321.474
Base-Backbone interact. energy: -1.544
local terms energy: -318.393197
where:
bonds (distance) C4'-P energy: -59.699
bonds (distance) P-C4' energy: -54.763
flat angles C4'-P-C4' energy: -68.412
flat angles P-C4'-P energy: -46.499
tors. eta vs tors. theta energy: -89.020
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: 7, replica: 6
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -1042.384350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.384350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.344926 (E_RNA)
where:
Base-Base interactions energy: -752.049
where: short stacking energy: -316.996
Base-Backbone interact. energy: -0.643
local terms energy: -290.653710
where:
bonds (distance) C4'-P energy: -49.973
bonds (distance) P-C4' energy: -50.450
flat angles C4'-P-C4' energy: -65.393
flat angles P-C4'-P energy: -39.930
tors. eta vs tors. theta energy: -84.907
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: 8, replica: 2
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -965.387917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.387917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.617346 (E_RNA)
where:
Base-Base interactions energy: -685.016
where: short stacking energy: -271.984
Base-Backbone interact. energy: 2.163
local terms energy: -284.764506
where:
bonds (distance) C4'-P energy: -54.197
bonds (distance) P-C4' energy: -61.412
flat angles C4'-P-C4' energy: -66.414
flat angles P-C4'-P energy: -45.501
tors. eta vs tors. theta energy: -57.240
Dist. restrs. and SS energy: 2.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -930.485909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.485909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.695012 (E_RNA)
where:
Base-Base interactions energy: -660.728
where: short stacking energy: -257.548
Base-Backbone interact. energy: 2.128
local terms energy: -276.592295
where:
bonds (distance) C4'-P energy: -60.737
bonds (distance) P-C4' energy: -44.332
flat angles C4'-P-C4' energy: -57.837
flat angles P-C4'-P energy: -48.724
tors. eta vs tors. theta energy: -64.962
Dist. restrs. and SS energy: 4.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -926.637599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.637599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.989129 (E_RNA)
where:
Base-Base interactions energy: -668.173
where: short stacking energy: -264.042
Base-Backbone interact. energy: 0.504
local terms energy: -260.319424
where:
bonds (distance) C4'-P energy: -49.369
bonds (distance) P-C4' energy: -40.790
flat angles C4'-P-C4' energy: -58.770
flat angles P-C4'-P energy: -47.419
tors. eta vs tors. theta energy: -63.971
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1330.228662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.228662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.340477 (E_RNA)
where:
Base-Base interactions energy: -951.684
where: short stacking energy: -382.918
Base-Backbone interact. energy: -1.541
local terms energy: -378.115225
where:
bonds (distance) C4'-P energy: -67.396
bonds (distance) P-C4' energy: -68.526
flat angles C4'-P-C4' energy: -76.685
flat angles P-C4'-P energy: -57.468
tors. eta vs tors. theta energy: -108.041
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: 9
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -1307.247818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.247818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.959308 (E_RNA)
where:
Base-Base interactions energy: -920.572
where: short stacking energy: -389.910
Base-Backbone interact. energy: -1.236
local terms energy: -386.151090
where:
bonds (distance) C4'-P energy: -66.893
bonds (distance) P-C4' energy: -71.304
flat angles C4'-P-C4' energy: -77.387
flat angles P-C4'-P energy: -53.462
tors. eta vs tors. theta energy: -117.105
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: 7
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -1235.985240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.985240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.665057 (E_RNA)
where:
Base-Base interactions energy: -878.614
where: short stacking energy: -365.391
Base-Backbone interact. energy: -0.013
local terms energy: -358.037226
where:
bonds (distance) C4'-P energy: -57.208
bonds (distance) P-C4' energy: -67.952
flat angles C4'-P-C4' energy: -75.480
flat angles P-C4'-P energy: -53.247
tors. eta vs tors. theta energy: -104.150
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: 4, replica: 8
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -1219.504084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.504084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.011851 (E_RNA)
where:
Base-Base interactions energy: -863.031
where: short stacking energy: -353.216
Base-Backbone interact. energy: 3.507
local terms energy: -360.488512
where:
bonds (distance) C4'-P energy: -66.782
bonds (distance) P-C4' energy: -68.305
flat angles C4'-P-C4' energy: -69.234
flat angles P-C4'-P energy: -51.524
tors. eta vs tors. theta energy: -104.644
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: 5, replica: 5
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -1137.086077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.086077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.887744 (E_RNA)
where:
Base-Base interactions energy: -791.515
where: short stacking energy: -323.314
Base-Backbone interact. energy: -0.914
local terms energy: -345.458809
where:
bonds (distance) C4'-P energy: -55.861
bonds (distance) P-C4' energy: -73.294
flat angles C4'-P-C4' energy: -73.129
flat angles P-C4'-P energy: -49.731
tors. eta vs tors. theta energy: -93.444
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: 6, replica: 1
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -1150.602445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.602445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.441919 (E_RNA)
where:
Base-Base interactions energy: -819.734
where: short stacking energy: -339.982
Base-Backbone interact. energy: -1.285
local terms energy: -330.422933
where:
bonds (distance) C4'-P energy: -54.258
bonds (distance) P-C4' energy: -56.264
flat angles C4'-P-C4' energy: -72.000
flat angles P-C4'-P energy: -46.730
tors. eta vs tors. theta energy: -101.171
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: 7, replica: 6
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -1054.805488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.805488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.132815 (E_RNA)
where:
Base-Base interactions energy: -745.340
where: short stacking energy: -315.419
Base-Backbone interact. energy: -0.860
local terms energy: -309.932658
where:
bonds (distance) C4'-P energy: -57.908
bonds (distance) P-C4' energy: -54.397
flat angles C4'-P-C4' energy: -70.776
flat angles P-C4'-P energy: -40.912
tors. eta vs tors. theta energy: -85.939
Dist. restrs. and SS energy: 1.327 (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: 2
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -1011.506305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.506305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.900553 (E_RNA)
where:
Base-Base interactions energy: -732.851
where: short stacking energy: -276.650
Base-Backbone interact. energy: 4.517
local terms energy: -285.566311
where:
bonds (distance) C4'-P energy: -62.295
bonds (distance) P-C4' energy: -57.018
flat angles C4'-P-C4' energy: -57.071
flat angles P-C4'-P energy: -45.840
tors. eta vs tors. theta energy: -63.343
Dist. restrs. and SS energy: 2.394 (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: 4
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -944.226193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.226193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.161959 (E_RNA)
where:
Base-Base interactions energy: -678.380
where: short stacking energy: -274.822
Base-Backbone interact. energy: -1.459
local terms energy: -266.323095
where:
bonds (distance) C4'-P energy: -51.370
bonds (distance) P-C4' energy: -50.172
flat angles C4'-P-C4' energy: -55.234
flat angles P-C4'-P energy: -43.980
tors. eta vs tors. theta energy: -65.568
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: 3
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -948.910537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.910537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.806986 (E_RNA)
where:
Base-Base interactions energy: -672.597
where: short stacking energy: -277.801
Base-Backbone interact. energy: -0.973
local terms energy: -279.237812
where:
bonds (distance) C4'-P energy: -50.517
bonds (distance) P-C4' energy: -58.280
flat angles C4'-P-C4' energy: -56.900
flat angles P-C4'-P energy: -40.724
tors. eta vs tors. theta energy: -72.816
Dist. restrs. and SS energy: 3.896 (S_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: 249
Temperature: 0.900000
Total energy: -1354.097174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.097174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.480781 (E_RNA)
where:
Base-Base interactions energy: -974.241
where: short stacking energy: -396.251
Base-Backbone interact. energy: -1.237
local terms energy: -379.002035
where:
bonds (distance) C4'-P energy: -55.803
bonds (distance) P-C4' energy: -64.668
flat angles C4'-P-C4' energy: -81.193
flat angles P-C4'-P energy: -63.698
tors. eta vs tors. theta energy: -113.640
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: 2, replica: 9
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -1328.085804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.085804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.341315 (E_RNA)
where:
Base-Base interactions energy: -951.343
where: short stacking energy: -380.825
Base-Backbone interact. energy: -0.690
local terms energy: -376.308193
where:
bonds (distance) C4'-P energy: -68.472
bonds (distance) P-C4' energy: -64.438
flat angles C4'-P-C4' energy: -73.936
flat angles P-C4'-P energy: -59.806
tors. eta vs tors. theta energy: -109.657
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: 3, replica: 7
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -1222.877512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.877512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.303213 (E_RNA)
where:
Base-Base interactions energy: -874.933
where: short stacking energy: -358.005
Base-Backbone interact. energy: -0.514
local terms energy: -347.856726
where:
bonds (distance) C4'-P energy: -61.366
bonds (distance) P-C4' energy: -61.382
flat angles C4'-P-C4' energy: -77.542
flat angles P-C4'-P energy: -45.267
tors. eta vs tors. theta energy: -102.300
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: 8
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -1229.609921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.609921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.606642 (E_RNA)
where:
Base-Base interactions energy: -869.108
where: short stacking energy: -367.195
Base-Backbone interact. energy: -1.337
local terms energy: -360.161588
where:
bonds (distance) C4'-P energy: -65.846
bonds (distance) P-C4' energy: -69.939
flat angles C4'-P-C4' energy: -63.569
flat angles P-C4'-P energy: -50.193
tors. eta vs tors. theta energy: -110.615
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: 5, replica: 5
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -1156.222261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.222261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.917271 (E_RNA)
where:
Base-Base interactions energy: -835.870
where: short stacking energy: -345.239
Base-Backbone interact. energy: -2.395
local terms energy: -319.652518
where:
bonds (distance) C4'-P energy: -61.078
bonds (distance) P-C4' energy: -57.832
flat angles C4'-P-C4' energy: -66.450
flat angles P-C4'-P energy: -43.028
tors. eta vs tors. theta energy: -91.264
Dist. restrs. and SS energy: 1.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -1139.604204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.604204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.044655 (E_RNA)
where:
Base-Base interactions energy: -799.701
where: short stacking energy: -311.059
Base-Backbone interact. energy: 0.987
local terms energy: -341.330474
where:
bonds (distance) C4'-P energy: -65.251
bonds (distance) P-C4' energy: -61.140
flat angles C4'-P-C4' energy: -70.849
flat angles P-C4'-P energy: -46.283
tors. eta vs tors. theta energy: -97.807
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: 7, replica: 6
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -1030.081068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.081068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.961413 (E_RNA)
where:
Base-Base interactions energy: -732.450
where: short stacking energy: -294.908
Base-Backbone interact. energy: -0.951
local terms energy: -297.560543
where:
bonds (distance) C4'-P energy: -57.965
bonds (distance) P-C4' energy: -53.672
flat angles C4'-P-C4' energy: -68.254
flat angles P-C4'-P energy: -43.654
tors. eta vs tors. theta energy: -74.016
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: 8, replica: 2
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -1034.962364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.962364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.396689 (E_RNA)
where:
Base-Base interactions energy: -744.338
where: short stacking energy: -293.448
Base-Backbone interact. energy: 4.114
local terms energy: -296.173020
where:
bonds (distance) C4'-P energy: -60.536
bonds (distance) P-C4' energy: -50.582
flat angles C4'-P-C4' energy: -69.817
flat angles P-C4'-P energy: -37.282
tors. eta vs tors. theta energy: -77.957
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: 9, replica: 4
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -976.307641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.307641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.497064 (E_RNA)
where:
Base-Base interactions energy: -690.368
where: short stacking energy: -271.803
Base-Backbone interact. energy: 1.813
local terms energy: -289.942344
where:
bonds (distance) C4'-P energy: -58.340
bonds (distance) P-C4' energy: -58.610
flat angles C4'-P-C4' energy: -67.459
flat angles P-C4'-P energy: -33.290
tors. eta vs tors. theta energy: -72.243
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -919.703543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.703543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.542554 (E_RNA)
where:
Base-Base interactions energy: -639.829
where: short stacking energy: -263.233
Base-Backbone interact. energy: 0.674
local terms energy: -282.387385
where:
bonds (distance) C4'-P energy: -43.759
bonds (distance) P-C4' energy: -65.833
flat angles C4'-P-C4' energy: -61.812
flat angles P-C4'-P energy: -41.091
tors. eta vs tors. theta energy: -69.892
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -1337.967784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.967784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.472269 (E_RNA)
where:
Base-Base interactions energy: -960.466
where: short stacking energy: -373.481
Base-Backbone interact. energy: -1.511
local terms energy: -377.495107
where:
bonds (distance) C4'-P energy: -69.886
bonds (distance) P-C4' energy: -72.545
flat angles C4'-P-C4' energy: -72.747
flat angles P-C4'-P energy: -55.714
tors. eta vs tors. theta energy: -106.604
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: 2, replica: 9
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -1330.171095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.171095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.639680 (E_RNA)
where:
Base-Base interactions energy: -947.416
where: short stacking energy: -390.281
Base-Backbone interact. energy: -0.044
local terms energy: -383.180149
where:
bonds (distance) C4'-P energy: -68.898
bonds (distance) P-C4' energy: -64.943
flat angles C4'-P-C4' energy: -76.666
flat angles P-C4'-P energy: -52.506
tors. eta vs tors. theta energy: -120.168
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -1237.462849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.462849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.370803 (E_RNA)
where:
Base-Base interactions energy: -874.625
where: short stacking energy: -367.248
Base-Backbone interact. energy: 0.191
local terms energy: -363.937325
where:
bonds (distance) C4'-P energy: -58.102
bonds (distance) P-C4' energy: -65.723
flat angles C4'-P-C4' energy: -78.237
flat angles P-C4'-P energy: -60.139
tors. eta vs tors. theta energy: -101.736
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: 4, replica: 8
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -1234.741269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.741269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.629994 (E_RNA)
where:
Base-Base interactions energy: -863.625
where: short stacking energy: -368.490
Base-Backbone interact. energy: -0.188
local terms energy: -371.816852
where:
bonds (distance) C4'-P energy: -58.815
bonds (distance) P-C4' energy: -69.903
flat angles C4'-P-C4' energy: -72.905
flat angles P-C4'-P energy: -57.718
tors. eta vs tors. theta energy: -112.476
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: 5, replica: 1
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -1180.511263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.511263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.600682 (E_RNA)
where:
Base-Base interactions energy: -824.992
where: short stacking energy: -338.408
Base-Backbone interact. energy: 1.432
local terms energy: -357.040623
where:
bonds (distance) C4'-P energy: -64.254
bonds (distance) P-C4' energy: -59.505
flat angles C4'-P-C4' energy: -77.703
flat angles P-C4'-P energy: -48.909
tors. eta vs tors. theta energy: -106.670
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -1110.589827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.589827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.676343 (E_RNA)
where:
Base-Base interactions energy: -783.750
where: short stacking energy: -319.779
Base-Backbone interact. energy: -0.675
local terms energy: -327.250604
where:
bonds (distance) C4'-P energy: -60.863
bonds (distance) P-C4' energy: -56.722
flat angles C4'-P-C4' energy: -78.734
flat angles P-C4'-P energy: -43.803
tors. eta vs tors. theta energy: -87.128
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: 7, replica: 2
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -1032.575331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.575331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.778086 (E_RNA)
where:
Base-Base interactions energy: -731.779
where: short stacking energy: -288.263
Base-Backbone interact. energy: 1.002
local terms energy: -303.001368
where:
bonds (distance) C4'-P energy: -62.771
bonds (distance) P-C4' energy: -65.412
flat angles C4'-P-C4' energy: -66.319
flat angles P-C4'-P energy: -30.817
tors. eta vs tors. theta energy: -77.682
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: 8, replica: 6
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -1052.984086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.984086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.093608 (E_RNA)
where:
Base-Base interactions energy: -755.008
where: short stacking energy: -305.759
Base-Backbone interact. energy: 0.829
local terms energy: -299.914848
where:
bonds (distance) C4'-P energy: -39.459
bonds (distance) P-C4' energy: -62.608
flat angles C4'-P-C4' energy: -66.629
flat angles P-C4'-P energy: -43.779
tors. eta vs tors. theta energy: -87.440
Dist. restrs. and SS energy: 1.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -948.017537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.017537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.180918 (E_RNA)
where:
Base-Base interactions energy: -667.415
where: short stacking energy: -265.084
Base-Backbone interact. energy: -1.571
local terms energy: -284.194425
where:
bonds (distance) C4'-P energy: -50.418
bonds (distance) P-C4' energy: -60.380
flat angles C4'-P-C4' energy: -62.045
flat angles P-C4'-P energy: -43.667
tors. eta vs tors. theta energy: -67.684
Dist. restrs. and SS energy: 5.163 (S_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: 250
Temperature: 1.350000
Total energy: -935.090113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.090113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.032921 (E_RNA)
where:
Base-Base interactions energy: -647.688
where: short stacking energy: -277.328
Base-Backbone interact. energy: 5.258
local terms energy: -294.602853
where:
bonds (distance) C4'-P energy: -63.062
bonds (distance) P-C4' energy: -47.534
flat angles C4'-P-C4' energy: -72.404
flat angles P-C4'-P energy: -42.893
tors. eta vs tors. theta energy: -68.709
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -1377.315072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1377.315072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1377.945541 (E_RNA)
where:
Base-Base interactions energy: -991.447
where: short stacking energy: -390.244
Base-Backbone interact. energy: 1.190
local terms energy: -387.689017
where:
bonds (distance) C4'-P energy: -64.922
bonds (distance) P-C4' energy: -70.199
flat angles C4'-P-C4' energy: -84.981
flat angles P-C4'-P energy: -56.228
tors. eta vs tors. theta energy: -111.359
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: 2, replica: 9
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -1331.710817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.710817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.803526 (E_RNA)
where:
Base-Base interactions energy: -943.549
where: short stacking energy: -379.232
Base-Backbone interact. energy: -1.372
local terms energy: -387.881729
where:
bonds (distance) C4'-P energy: -67.270
bonds (distance) P-C4' energy: -75.623
flat angles C4'-P-C4' energy: -75.295
flat angles P-C4'-P energy: -55.854
tors. eta vs tors. theta energy: -113.840
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -1251.996389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.996389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.263845 (E_RNA)
where:
Base-Base interactions energy: -899.462
where: short stacking energy: -376.538
Base-Backbone interact. energy: -0.811
local terms energy: -352.990611
where:
bonds (distance) C4'-P energy: -55.234
bonds (distance) P-C4' energy: -69.071
flat angles C4'-P-C4' energy: -76.770
flat angles P-C4'-P energy: -51.809
tors. eta vs tors. theta energy: -100.107
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: 4, replica: 8
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -1210.578748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.578748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.086872 (E_RNA)
where:
Base-Base interactions energy: -855.699
where: short stacking energy: -369.274
Base-Backbone interact. energy: -2.323
local terms energy: -353.064919
where:
bonds (distance) C4'-P energy: -58.826
bonds (distance) P-C4' energy: -55.576
flat angles C4'-P-C4' energy: -80.012
flat angles P-C4'-P energy: -46.493
tors. eta vs tors. theta energy: -112.158
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: 5, replica: 1
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -1196.348886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.348886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.762622 (E_RNA)
where:
Base-Base interactions energy: -850.302
where: short stacking energy: -361.726
Base-Backbone interact. energy: -0.934
local terms energy: -346.526096
where:
bonds (distance) C4'-P energy: -57.189
bonds (distance) P-C4' energy: -54.509
flat angles C4'-P-C4' energy: -81.985
flat angles P-C4'-P energy: -51.655
tors. eta vs tors. theta energy: -101.188
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -1143.533129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.533129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.426854 (E_RNA)
where:
Base-Base interactions energy: -817.905
where: short stacking energy: -340.737
Base-Backbone interact. energy: -0.539
local terms energy: -325.983170
where:
bonds (distance) C4'-P energy: -65.595
bonds (distance) P-C4' energy: -54.479
flat angles C4'-P-C4' energy: -67.120
flat angles P-C4'-P energy: -48.158
tors. eta vs tors. theta energy: -90.631
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -1037.660247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.660247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.069785 (E_RNA)
where:
Base-Base interactions energy: -721.484
where: short stacking energy: -304.421
Base-Backbone interact. energy: -1.575
local terms energy: -316.010234
where:
bonds (distance) C4'-P energy: -64.051
bonds (distance) P-C4' energy: -50.753
flat angles C4'-P-C4' energy: -63.651
flat angles P-C4'-P energy: -57.739
tors. eta vs tors. theta energy: -79.816
Dist. restrs. and SS energy: 1.410 (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: 6
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -1060.164260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.164260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.504028 (E_RNA)
where:
Base-Base interactions energy: -753.852
where: short stacking energy: -316.103
Base-Backbone interact. energy: 1.076
local terms energy: -307.727393
where:
bonds (distance) C4'-P energy: -48.577
bonds (distance) P-C4' energy: -66.956
flat angles C4'-P-C4' energy: -66.618
flat angles P-C4'-P energy: -43.772
tors. eta vs tors. theta energy: -81.803
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: 3
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -973.746552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.746552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.297720 (E_RNA)
where:
Base-Base interactions energy: -698.625
where: short stacking energy: -284.051
Base-Backbone interact. energy: -3.252
local terms energy: -279.421001
where:
bonds (distance) C4'-P energy: -44.549
bonds (distance) P-C4' energy: -53.713
flat angles C4'-P-C4' energy: -66.466
flat angles P-C4'-P energy: -38.670
tors. eta vs tors. theta energy: -76.023
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: 10, replica: 4
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -936.180318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.180318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.865759 (E_RNA)
where:
Base-Base interactions energy: -681.305
where: short stacking energy: -266.791
Base-Backbone interact. energy: 2.425
local terms energy: -257.984994
where:
bonds (distance) C4'-P energy: -44.913
bonds (distance) P-C4' energy: -56.078
flat angles C4'-P-C4' energy: -60.238
flat angles P-C4'-P energy: -30.192
tors. eta vs tors. theta energy: -66.564
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -1359.540589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.540589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.529183 (E_RNA)
where:
Base-Base interactions energy: -977.637
where: short stacking energy: -383.259
Base-Backbone interact. energy: -2.243
local terms energy: -380.648937
where:
bonds (distance) C4'-P energy: -65.283
bonds (distance) P-C4' energy: -73.559
flat angles C4'-P-C4' energy: -73.255
flat angles P-C4'-P energy: -60.000
tors. eta vs tors. theta energy: -108.552
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: 9
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -1315.276231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.276231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1316.133804 (E_RNA)
where:
Base-Base interactions energy: -937.505
where: short stacking energy: -390.035
Base-Backbone interact. energy: -0.864
local terms energy: -377.764786
where:
bonds (distance) C4'-P energy: -60.015
bonds (distance) P-C4' energy: -64.027
flat angles C4'-P-C4' energy: -80.228
flat angles P-C4'-P energy: -59.484
tors. eta vs tors. theta energy: -114.010
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -1221.195520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.195520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.948510 (E_RNA)
where:
Base-Base interactions energy: -870.637
where: short stacking energy: -361.653
Base-Backbone interact. energy: 0.385
local terms energy: -352.696592
where:
bonds (distance) C4'-P energy: -60.006
bonds (distance) P-C4' energy: -64.295
flat angles C4'-P-C4' energy: -76.357
flat angles P-C4'-P energy: -47.148
tors. eta vs tors. theta energy: -104.891
Dist. restrs. and SS energy: 1.753 (S_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: 252
Temperature: 1.050000
Total energy: -1228.418426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.418426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.108567 (E_RNA)
where:
Base-Base interactions energy: -874.683
where: short stacking energy: -349.760
Base-Backbone interact. energy: -0.215
local terms energy: -354.210325
where:
bonds (distance) C4'-P energy: -59.907
bonds (distance) P-C4' energy: -68.594
flat angles C4'-P-C4' energy: -67.058
flat angles P-C4'-P energy: -54.205
tors. eta vs tors. theta energy: -104.446
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: 5, replica: 1
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -1164.484723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.484723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.789287 (E_RNA)
where:
Base-Base interactions energy: -827.042
where: short stacking energy: -341.369
Base-Backbone interact. energy: 0.646
local terms energy: -339.392827
where:
bonds (distance) C4'-P energy: -62.261
bonds (distance) P-C4' energy: -64.504
flat angles C4'-P-C4' energy: -69.168
flat angles P-C4'-P energy: -45.633
tors. eta vs tors. theta energy: -97.827
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -1110.539132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.539132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.024235 (E_RNA)
where:
Base-Base interactions energy: -776.045
where: short stacking energy: -319.888
Base-Backbone interact. energy: -1.847
local terms energy: -335.132861
where:
bonds (distance) C4'-P energy: -66.115
bonds (distance) P-C4' energy: -58.322
flat angles C4'-P-C4' energy: -74.078
flat angles P-C4'-P energy: -53.868
tors. eta vs tors. theta energy: -82.749
Dist. restrs. and SS energy: 2.485 (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: 252
Temperature: 1.200000
Total energy: -1103.029152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.029152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.147725 (E_RNA)
where:
Base-Base interactions energy: -781.347
where: short stacking energy: -299.282
Base-Backbone interact. energy: -1.317
local terms energy: -321.483958
where:
bonds (distance) C4'-P energy: -53.524
bonds (distance) P-C4' energy: -65.703
flat angles C4'-P-C4' energy: -64.481
flat angles P-C4'-P energy: -50.719
tors. eta vs tors. theta energy: -87.057
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: 8, replica: 2
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -1023.787195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.787195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.730163 (E_RNA)
where:
Base-Base interactions energy: -722.182
where: short stacking energy: -298.638
Base-Backbone interact. energy: 0.031
local terms energy: -302.578568
where:
bonds (distance) C4'-P energy: -50.327
bonds (distance) P-C4' energy: -64.616
flat angles C4'-P-C4' energy: -64.835
flat angles P-C4'-P energy: -49.435
tors. eta vs tors. theta energy: -73.366
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -967.942641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.942641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.854944 (E_RNA)
where:
Base-Base interactions energy: -686.416
where: short stacking energy: -288.069
Base-Backbone interact. energy: -1.687
local terms energy: -287.774515
where:
bonds (distance) C4'-P energy: -48.039
bonds (distance) P-C4' energy: -61.122
flat angles C4'-P-C4' energy: -53.824
flat angles P-C4'-P energy: -50.637
tors. eta vs tors. theta energy: -74.153
Dist. restrs. and SS energy: 4.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.023 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -920.252497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.252497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.429401 (E_RNA)
where:
Base-Base interactions energy: -644.201
where: short stacking energy: -270.393
Base-Backbone interact. energy: -1.281
local terms energy: -282.947321
where:
bonds (distance) C4'-P energy: -60.444
bonds (distance) P-C4' energy: -46.441
flat angles C4'-P-C4' energy: -65.931
flat angles P-C4'-P energy: -36.016
tors. eta vs tors. theta energy: -74.115
Dist. restrs. and SS energy: 8.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1349.355699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.355699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.431158 (E_RNA)
where:
Base-Base interactions energy: -976.267
where: short stacking energy: -384.155
Base-Backbone interact. energy: -2.094
local terms energy: -373.070561
where:
bonds (distance) C4'-P energy: -59.267
bonds (distance) P-C4' energy: -66.143
flat angles C4'-P-C4' energy: -80.495
flat angles P-C4'-P energy: -59.990
tors. eta vs tors. theta energy: -107.175
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -1321.290246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.290246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.454470 (E_RNA)
where:
Base-Base interactions energy: -930.828
where: short stacking energy: -376.728
Base-Backbone interact. energy: -1.820
local terms energy: -389.806792
where:
bonds (distance) C4'-P energy: -70.198
bonds (distance) P-C4' energy: -67.924
flat angles C4'-P-C4' energy: -77.147
flat angles P-C4'-P energy: -60.074
tors. eta vs tors. theta energy: -114.463
Dist. restrs. and SS energy: 1.164 (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: 253
Temperature: 1.000000
Total energy: -1195.431612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.431612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.728489 (E_RNA)
where:
Base-Base interactions energy: -818.911
where: short stacking energy: -372.255
Base-Backbone interact. energy: -0.824
local terms energy: -376.993355
where:
bonds (distance) C4'-P energy: -63.093
bonds (distance) P-C4' energy: -72.654
flat angles C4'-P-C4' energy: -75.759
flat angles P-C4'-P energy: -57.154
tors. eta vs tors. theta energy: -108.333
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -1204.617374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.617374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.422132 (E_RNA)
where:
Base-Base interactions energy: -837.246
where: short stacking energy: -335.044
Base-Backbone interact. energy: 0.750
local terms energy: -368.926206
where:
bonds (distance) C4'-P energy: -67.328
bonds (distance) P-C4' energy: -70.647
flat angles C4'-P-C4' energy: -79.315
flat angles P-C4'-P energy: -55.228
tors. eta vs tors. theta energy: -96.409
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -1198.270056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.270056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.454845 (E_RNA)
where:
Base-Base interactions energy: -842.119
where: short stacking energy: -344.062
Base-Backbone interact. energy: -1.053
local terms energy: -356.282507
where:
bonds (distance) C4'-P energy: -68.817
bonds (distance) P-C4' energy: -61.377
flat angles C4'-P-C4' energy: -64.750
flat angles P-C4'-P energy: -56.923
tors. eta vs tors. theta energy: -104.416
Dist. restrs. and SS energy: 1.185 (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: 6
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -1103.295229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.295229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.039736 (E_RNA)
where:
Base-Base interactions energy: -777.458
where: short stacking energy: -326.202
Base-Backbone interact. energy: -0.794
local terms energy: -325.787720
where:
bonds (distance) C4'-P energy: -72.419
bonds (distance) P-C4' energy: -55.028
flat angles C4'-P-C4' energy: -60.061
flat angles P-C4'-P energy: -52.285
tors. eta vs tors. theta energy: -85.994
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: 7, replica: 5
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -1093.241750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.241750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.360532 (E_RNA)
where:
Base-Base interactions energy: -756.583
where: short stacking energy: -315.513
Base-Backbone interact. energy: -1.055
local terms energy: -336.722752
where:
bonds (distance) C4'-P energy: -59.277
bonds (distance) P-C4' energy: -61.481
flat angles C4'-P-C4' energy: -76.285
flat angles P-C4'-P energy: -48.767
tors. eta vs tors. theta energy: -90.912
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: 8, replica: 2
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -1033.157578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.157578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.660559 (E_RNA)
where:
Base-Base interactions energy: -744.083
where: short stacking energy: -307.911
Base-Backbone interact. energy: 0.602
local terms energy: -291.179304
where:
bonds (distance) C4'-P energy: -47.144
bonds (distance) P-C4' energy: -47.442
flat angles C4'-P-C4' energy: -58.755
flat angles P-C4'-P energy: -49.041
tors. eta vs tors. theta energy: -88.796
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -977.811839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.811839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.367976 (E_RNA)
where:
Base-Base interactions energy: -692.667
where: short stacking energy: -281.371
Base-Backbone interact. energy: -0.442
local terms energy: -291.258254
where:
bonds (distance) C4'-P energy: -45.868
bonds (distance) P-C4' energy: -63.617
flat angles C4'-P-C4' energy: -53.412
flat angles P-C4'-P energy: -43.994
tors. eta vs tors. theta energy: -84.366
Dist. restrs. and SS energy: 6.556 (S_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: 253
Temperature: 1.350000
Total energy: -930.835523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.835523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.944336 (E_RNA)
where:
Base-Base interactions energy: -645.355
where: short stacking energy: -253.400
Base-Backbone interact. energy: 2.433
local terms energy: -293.021699
where:
bonds (distance) C4'-P energy: -55.723
bonds (distance) P-C4' energy: -65.657
flat angles C4'-P-C4' energy: -62.321
flat angles P-C4'-P energy: -39.222
tors. eta vs tors. theta energy: -70.098
Dist. restrs. and SS energy: 5.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1357.891242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.891242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.562889 (E_RNA)
where:
Base-Base interactions energy: -971.789
where: short stacking energy: -375.056
Base-Backbone interact. energy: -3.387
local terms energy: -383.387155
where:
bonds (distance) C4'-P energy: -68.323
bonds (distance) P-C4' energy: -69.656
flat angles C4'-P-C4' energy: -76.430
flat angles P-C4'-P energy: -54.129
tors. eta vs tors. theta energy: -114.848
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: 9
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -1341.980065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.980065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.131819 (E_RNA)
where:
Base-Base interactions energy: -951.217
where: short stacking energy: -382.069
Base-Backbone interact. energy: -1.678
local terms energy: -389.236668
where:
bonds (distance) C4'-P energy: -71.562
bonds (distance) P-C4' energy: -70.102
flat angles C4'-P-C4' energy: -77.273
flat angles P-C4'-P energy: -58.602
tors. eta vs tors. theta energy: -111.697
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -1175.598780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.598780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.942646 (E_RNA)
where:
Base-Base interactions energy: -834.539
where: short stacking energy: -357.237
Base-Backbone interact. energy: -0.429
local terms energy: -340.973751
where:
bonds (distance) C4'-P energy: -60.172
bonds (distance) P-C4' energy: -63.296
flat angles C4'-P-C4' energy: -69.375
flat angles P-C4'-P energy: -42.958
tors. eta vs tors. theta energy: -105.172
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: 4, replica: 7
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -1218.752531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.752531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.992080 (E_RNA)
where:
Base-Base interactions energy: -870.831
where: short stacking energy: -356.458
Base-Backbone interact. energy: -1.308
local terms energy: -347.853399
where:
bonds (distance) C4'-P energy: -60.028
bonds (distance) P-C4' energy: -64.917
flat angles C4'-P-C4' energy: -72.413
flat angles P-C4'-P energy: -49.520
tors. eta vs tors. theta energy: -100.975
Dist. restrs. and SS energy: 1.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -1187.972379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.972379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.589788 (E_RNA)
where:
Base-Base interactions energy: -847.330
where: short stacking energy: -349.974
Base-Backbone interact. energy: -0.813
local terms energy: -341.446753
where:
bonds (distance) C4'-P energy: -53.095
bonds (distance) P-C4' energy: -64.117
flat angles C4'-P-C4' energy: -78.654
flat angles P-C4'-P energy: -47.676
tors. eta vs tors. theta energy: -97.904
Dist. restrs. and SS energy: 1.617 (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: 254
Temperature: 1.150000
Total energy: -1117.553604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.553604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.981723 (E_RNA)
where:
Base-Base interactions energy: -801.677
where: short stacking energy: -339.053
Base-Backbone interact. energy: -0.280
local terms energy: -317.024618
where:
bonds (distance) C4'-P energy: -61.904
bonds (distance) P-C4' energy: -34.826
flat angles C4'-P-C4' energy: -74.358
flat angles P-C4'-P energy: -53.826
tors. eta vs tors. theta energy: -92.112
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -1022.014441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.014441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.898044 (E_RNA)
where:
Base-Base interactions energy: -718.671
where: short stacking energy: -289.507
Base-Backbone interact. energy: -0.519
local terms energy: -303.707490
where:
bonds (distance) C4'-P energy: -41.849
bonds (distance) P-C4' energy: -70.958
flat angles C4'-P-C4' energy: -65.949
flat angles P-C4'-P energy: -47.749
tors. eta vs tors. theta energy: -77.203
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: 8, replica: 5
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -1037.834165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.834165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.796804 (E_RNA)
where:
Base-Base interactions energy: -742.529
where: short stacking energy: -292.427
Base-Backbone interact. energy: -3.149
local terms energy: -294.119436
where:
bonds (distance) C4'-P energy: -44.752
bonds (distance) P-C4' energy: -62.047
flat angles C4'-P-C4' energy: -63.715
flat angles P-C4'-P energy: -42.761
tors. eta vs tors. theta energy: -80.845
Dist. restrs. and SS energy: 1.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -961.299492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.299492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.173564 (E_RNA)
where:
Base-Base interactions energy: -682.235
where: short stacking energy: -281.294
Base-Backbone interact. energy: 3.082
local terms energy: -284.021497
where:
bonds (distance) C4'-P energy: -52.700
bonds (distance) P-C4' energy: -53.444
flat angles C4'-P-C4' energy: -65.454
flat angles P-C4'-P energy: -48.437
tors. eta vs tors. theta energy: -63.986
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: 10, replica: 4
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -915.718841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.718841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.900732 (E_RNA)
where:
Base-Base interactions energy: -648.787
where: short stacking energy: -264.620
Base-Backbone interact. energy: 0.768
local terms energy: -270.881492
where:
bonds (distance) C4'-P energy: -49.189
bonds (distance) P-C4' energy: -62.471
flat angles C4'-P-C4' energy: -61.395
flat angles P-C4'-P energy: -38.237
tors. eta vs tors. theta energy: -59.590
Dist. restrs. and SS energy: 3.182 (S_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: 255
Temperature: 0.900000
Total energy: -1363.427058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.427058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.666057 (E_RNA)
where:
Base-Base interactions energy: -974.574
where: short stacking energy: -380.886
Base-Backbone interact. energy: -2.561
local terms energy: -387.531772
where:
bonds (distance) C4'-P energy: -66.428
bonds (distance) P-C4' energy: -67.669
flat angles C4'-P-C4' energy: -78.565
flat angles P-C4'-P energy: -63.263
tors. eta vs tors. theta energy: -111.607
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: 2, replica: 9
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -1323.245672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.245672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.921910 (E_RNA)
where:
Base-Base interactions energy: -926.830
where: short stacking energy: -376.779
Base-Backbone interact. energy: -0.179
local terms energy: -396.912750
where:
bonds (distance) C4'-P energy: -66.079
bonds (distance) P-C4' energy: -74.613
flat angles C4'-P-C4' energy: -82.928
flat angles P-C4'-P energy: -57.080
tors. eta vs tors. theta energy: -116.213
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: 3, replica: 8
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -1206.439382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.439382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.844685 (E_RNA)
where:
Base-Base interactions energy: -821.761
where: short stacking energy: -344.946
Base-Backbone interact. energy: -2.154
local terms energy: -382.930241
where:
bonds (distance) C4'-P energy: -67.865
bonds (distance) P-C4' energy: -73.374
flat angles C4'-P-C4' energy: -79.852
flat angles P-C4'-P energy: -58.601
tors. eta vs tors. theta energy: -103.239
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: 4, replica: 1
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -1168.831598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.831598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.024049 (E_RNA)
where:
Base-Base interactions energy: -827.590
where: short stacking energy: -354.929
Base-Backbone interact. energy: -0.196
local terms energy: -342.237981
where:
bonds (distance) C4'-P energy: -54.199
bonds (distance) P-C4' energy: -59.610
flat angles C4'-P-C4' energy: -76.916
flat angles P-C4'-P energy: -49.361
tors. eta vs tors. theta energy: -102.153
Dist. restrs. and SS energy: 1.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -1194.324743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.324743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.653425 (E_RNA)
where:
Base-Base interactions energy: -848.003
where: short stacking energy: -346.441
Base-Backbone interact. energy: 0.698
local terms energy: -348.348280
where:
bonds (distance) C4'-P energy: -65.013
bonds (distance) P-C4' energy: -64.051
flat angles C4'-P-C4' energy: -74.651
flat angles P-C4'-P energy: -49.226
tors. eta vs tors. theta energy: -95.408
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -1113.685070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.685070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.334811 (E_RNA)
where:
Base-Base interactions energy: -792.231
where: short stacking energy: -320.701
Base-Backbone interact. energy: 1.620
local terms energy: -323.723475
where:
bonds (distance) C4'-P energy: -54.959
bonds (distance) P-C4' energy: -60.476
flat angles C4'-P-C4' energy: -67.237
flat angles P-C4'-P energy: -52.145
tors. eta vs tors. theta energy: -88.907
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -1039.291418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.291418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.314369 (E_RNA)
where:
Base-Base interactions energy: -745.247
where: short stacking energy: -297.894
Base-Backbone interact. energy: -1.106
local terms energy: -293.960517
where:
bonds (distance) C4'-P energy: -42.393
bonds (distance) P-C4' energy: -53.402
flat angles C4'-P-C4' energy: -66.630
flat angles P-C4'-P energy: -45.606
tors. eta vs tors. theta energy: -85.928
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: 8, replica: 5
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -1053.366674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.366674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.774215 (E_RNA)
where:
Base-Base interactions energy: -743.580
where: short stacking energy: -315.301
Base-Backbone interact. energy: -0.876
local terms energy: -310.318031
where:
bonds (distance) C4'-P energy: -55.311
bonds (distance) P-C4' energy: -50.907
flat angles C4'-P-C4' energy: -67.068
flat angles P-C4'-P energy: -45.763
tors. eta vs tors. theta energy: -91.269
Dist. restrs. and SS energy: 1.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -961.845705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.845705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.896528 (E_RNA)
where:
Base-Base interactions energy: -687.117
where: short stacking energy: -278.933
Base-Backbone interact. energy: 5.758
local terms energy: -283.537806
where:
bonds (distance) C4'-P energy: -64.782
bonds (distance) P-C4' energy: -38.844
flat angles C4'-P-C4' energy: -66.342
flat angles P-C4'-P energy: -35.889
tors. eta vs tors. theta energy: -77.682
Dist. restrs. and SS energy: 3.051 (S_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: 255
Temperature: 1.350000
Total energy: -919.071885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.071885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.145149 (E_RNA)
where:
Base-Base interactions energy: -651.532
where: short stacking energy: -256.794
Base-Backbone interact. energy: 2.753
local terms energy: -274.365888
where:
bonds (distance) C4'-P energy: -61.738
bonds (distance) P-C4' energy: -55.043
flat angles C4'-P-C4' energy: -55.713
flat angles P-C4'-P energy: -31.713
tors. eta vs tors. theta energy: -70.160
Dist. restrs. and SS energy: 4.073 (S_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: -1335.293932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.293932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.784326 (E_RNA)
where:
Base-Base interactions energy: -946.636
where: short stacking energy: -383.200
Base-Backbone interact. energy: -1.931
local terms energy: -387.217394
where:
bonds (distance) C4'-P energy: -69.255
bonds (distance) P-C4' energy: -71.003
flat angles C4'-P-C4' energy: -78.273
flat angles P-C4'-P energy: -53.697
tors. eta vs tors. theta energy: -114.989
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -1327.000548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.000548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.621736 (E_RNA)
where:
Base-Base interactions energy: -954.648
where: short stacking energy: -397.200
Base-Backbone interact. energy: -1.420
local terms energy: -372.553641
where:
bonds (distance) C4'-P energy: -61.737
bonds (distance) P-C4' energy: -59.151
flat angles C4'-P-C4' energy: -72.716
flat angles P-C4'-P energy: -56.508
tors. eta vs tors. theta energy: -122.442
Dist. restrs. and SS energy: 1.621 (S_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: 256
Temperature: 1.000000
Total energy: -1204.966722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.169877 (E_RNA)
where:
Base-Base interactions energy: -832.017
where: short stacking energy: -353.124
Base-Backbone interact. energy: -0.582
local terms energy: -373.571007
where:
bonds (distance) C4'-P energy: -66.123
bonds (distance) P-C4' energy: -69.036
flat angles C4'-P-C4' energy: -81.817
flat angles P-C4'-P energy: -52.576
tors. eta vs tors. theta energy: -104.019
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: 4, replica: 8
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -1163.665239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.665239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.540788 (E_RNA)
where:
Base-Base interactions energy: -826.236
where: short stacking energy: -351.399
Base-Backbone interact. energy: -1.653
local terms energy: -336.651729
where:
bonds (distance) C4'-P energy: -66.624
bonds (distance) P-C4' energy: -54.777
flat angles C4'-P-C4' energy: -72.005
flat angles P-C4'-P energy: -49.757
tors. eta vs tors. theta energy: -93.490
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: 5, replica: 7
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -1198.578451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.578451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.439674 (E_RNA)
where:
Base-Base interactions energy: -848.260
where: short stacking energy: -341.294
Base-Backbone interact. energy: -0.442
local terms energy: -350.737496
where:
bonds (distance) C4'-P energy: -61.640
bonds (distance) P-C4' energy: -69.079
flat angles C4'-P-C4' energy: -69.232
flat angles P-C4'-P energy: -49.428
tors. eta vs tors. theta energy: -101.358
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: 6, replica: 6
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -1089.476242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.476242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.358219 (E_RNA)
where:
Base-Base interactions energy: -760.730
where: short stacking energy: -316.754
Base-Backbone interact. energy: -0.740
local terms energy: -328.888596
where:
bonds (distance) C4'-P energy: -64.398
bonds (distance) P-C4' energy: -57.022
flat angles C4'-P-C4' energy: -72.369
flat angles P-C4'-P energy: -46.166
tors. eta vs tors. theta energy: -88.933
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: 7, replica: 5
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -1119.460617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.460617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.009082 (E_RNA)
where:
Base-Base interactions energy: -778.631
where: short stacking energy: -324.632
Base-Backbone interact. energy: -0.491
local terms energy: -340.887141
where:
bonds (distance) C4'-P energy: -53.910
bonds (distance) P-C4' energy: -70.023
flat angles C4'-P-C4' energy: -74.455
flat angles P-C4'-P energy: -49.826
tors. eta vs tors. theta energy: -92.674
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -998.408961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.408961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.559267 (E_RNA)
where:
Base-Base interactions energy: -714.410
where: short stacking energy: -280.613
Base-Backbone interact. energy: -1.061
local terms energy: -285.088577
where:
bonds (distance) C4'-P energy: -48.741
bonds (distance) P-C4' energy: -49.283
flat angles C4'-P-C4' energy: -77.021
flat angles P-C4'-P energy: -37.665
tors. eta vs tors. theta energy: -72.378
Dist. restrs. and SS energy: 2.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -952.179327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.179327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.020850 (E_RNA)
where:
Base-Base interactions energy: -679.797
where: short stacking energy: -280.826
Base-Backbone interact. energy: 1.189
local terms energy: -276.245075
where:
bonds (distance) C4'-P energy: -54.332
bonds (distance) P-C4' energy: -69.514
flat angles C4'-P-C4' energy: -51.634
flat angles P-C4'-P energy: -28.009
tors. eta vs tors. theta energy: -72.757
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -916.449725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.449725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.146708 (E_RNA)
where:
Base-Base interactions energy: -642.592
where: short stacking energy: -261.103
Base-Backbone interact. energy: -0.260
local terms energy: -275.293802
where:
bonds (distance) C4'-P energy: -45.547
bonds (distance) P-C4' energy: -65.822
flat angles C4'-P-C4' energy: -62.535
flat angles P-C4'-P energy: -31.553
tors. eta vs tors. theta energy: -69.837
Dist. restrs. and SS energy: 1.697 (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: 10
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -1346.038986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.038986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.575181 (E_RNA)
where:
Base-Base interactions energy: -971.591
where: short stacking energy: -379.367
Base-Backbone interact. energy: -3.081
local terms energy: -371.903185
where:
bonds (distance) C4'-P energy: -66.991
bonds (distance) P-C4' energy: -60.107
flat angles C4'-P-C4' energy: -78.920
flat angles P-C4'-P energy: -53.919
tors. eta vs tors. theta energy: -111.967
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: 9
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -1312.711342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.711342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.659635 (E_RNA)
where:
Base-Base interactions energy: -920.776
where: short stacking energy: -383.785
Base-Backbone interact. energy: -2.660
local terms energy: -390.222835
where:
bonds (distance) C4'-P energy: -67.100
bonds (distance) P-C4' energy: -69.958
flat angles C4'-P-C4' energy: -82.197
flat angles P-C4'-P energy: -47.030
tors. eta vs tors. theta energy: -123.937
Dist. restrs. and SS energy: 0.948 (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: 1
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -1197.628699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.628699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.353511 (E_RNA)
where:
Base-Base interactions energy: -837.236
where: short stacking energy: -362.193
Base-Backbone interact. energy: -0.235
local terms energy: -361.140226
where:
bonds (distance) C4'-P energy: -50.189
bonds (distance) P-C4' energy: -63.191
flat angles C4'-P-C4' energy: -76.328
flat angles P-C4'-P energy: -60.514
tors. eta vs tors. theta energy: -110.918
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -1219.675494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.675494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.172646 (E_RNA)
where:
Base-Base interactions energy: -856.972
where: short stacking energy: -367.391
Base-Backbone interact. energy: -0.708
local terms energy: -362.492754
where:
bonds (distance) C4'-P energy: -68.147
bonds (distance) P-C4' energy: -70.721
flat angles C4'-P-C4' energy: -77.177
flat angles P-C4'-P energy: -42.661
tors. eta vs tors. theta energy: -103.786
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: 5, replica: 8
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -1122.643966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.643966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.650419 (E_RNA)
where:
Base-Base interactions energy: -798.402
where: short stacking energy: -329.790
Base-Backbone interact. energy: -0.032
local terms energy: -325.216712
where:
bonds (distance) C4'-P energy: -62.847
bonds (distance) P-C4' energy: -58.634
flat angles C4'-P-C4' energy: -68.837
flat angles P-C4'-P energy: -44.019
tors. eta vs tors. theta energy: -90.879
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -1120.005494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.005494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.899645 (E_RNA)
where:
Base-Base interactions energy: -791.688
where: short stacking energy: -325.211
Base-Backbone interact. energy: -1.262
local terms energy: -327.950375
where:
bonds (distance) C4'-P energy: -54.331
bonds (distance) P-C4' energy: -59.001
flat angles C4'-P-C4' energy: -72.474
flat angles P-C4'-P energy: -48.990
tors. eta vs tors. theta energy: -93.154
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -1046.258262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.258262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.775310 (E_RNA)
where:
Base-Base interactions energy: -727.341
where: short stacking energy: -297.129
Base-Backbone interact. energy: -0.683
local terms energy: -318.751575
where:
bonds (distance) C4'-P energy: -43.655
bonds (distance) P-C4' energy: -50.203
flat angles C4'-P-C4' energy: -76.177
flat angles P-C4'-P energy: -57.686
tors. eta vs tors. theta energy: -91.029
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -1018.837550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.837550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.335987 (E_RNA)
where:
Base-Base interactions energy: -722.229
where: short stacking energy: -302.685
Base-Backbone interact. energy: 0.789
local terms energy: -298.896111
where:
bonds (distance) C4'-P energy: -57.467
bonds (distance) P-C4' energy: -44.304
flat angles C4'-P-C4' energy: -67.908
flat angles P-C4'-P energy: -44.945
tors. eta vs tors. theta energy: -84.272
Dist. restrs. and SS energy: 1.498 (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: 3
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -955.987142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.987142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.866675 (E_RNA)
where:
Base-Base interactions energy: -692.684
where: short stacking energy: -278.916
Base-Backbone interact. energy: -1.259
local terms energy: -262.923739
where:
bonds (distance) C4'-P energy: -49.600
bonds (distance) P-C4' energy: -47.642
flat angles C4'-P-C4' energy: -60.668
flat angles P-C4'-P energy: -37.849
tors. eta vs tors. theta energy: -67.165
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: 4
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -913.409485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.409485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.958770 (E_RNA)
where:
Base-Base interactions energy: -659.082
where: short stacking energy: -283.549
Base-Backbone interact. energy: -0.304
local terms energy: -257.572718
where:
bonds (distance) C4'-P energy: -45.475
bonds (distance) P-C4' energy: -50.277
flat angles C4'-P-C4' energy: -52.863
flat angles P-C4'-P energy: -36.360
tors. eta vs tors. theta energy: -72.598
Dist. restrs. and SS energy: 3.549 (S_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: -1339.206187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.206187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.340560 (E_RNA)
where:
Base-Base interactions energy: -959.804
where: short stacking energy: -385.479
Base-Backbone interact. energy: -2.963
local terms energy: -377.574142
where:
bonds (distance) C4'-P energy: -77.842
bonds (distance) P-C4' energy: -58.158
flat angles C4'-P-C4' energy: -76.325
flat angles P-C4'-P energy: -54.785
tors. eta vs tors. theta energy: -110.465
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: 2, replica: 9
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -1301.739608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.739608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.311728 (E_RNA)
where:
Base-Base interactions energy: -918.476
where: short stacking energy: -376.160
Base-Backbone interact. energy: -1.194
local terms energy: -382.641322
where:
bonds (distance) C4'-P energy: -71.310
bonds (distance) P-C4' energy: -72.852
flat angles C4'-P-C4' energy: -77.424
flat angles P-C4'-P energy: -53.006
tors. eta vs tors. theta energy: -108.049
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -1220.301127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.301127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.562437 (E_RNA)
where:
Base-Base interactions energy: -871.154
where: short stacking energy: -345.616
Base-Backbone interact. energy: 3.871
local terms energy: -355.302622
where:
bonds (distance) C4'-P energy: -63.125
bonds (distance) P-C4' energy: -66.369
flat angles C4'-P-C4' energy: -77.013
flat angles P-C4'-P energy: -55.490
tors. eta vs tors. theta energy: -93.305
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -1219.457828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.457828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.465445 (E_RNA)
where:
Base-Base interactions energy: -855.588
where: short stacking energy: -370.389
Base-Backbone interact. energy: -0.237
local terms energy: -364.641065
where:
bonds (distance) C4'-P energy: -57.011
bonds (distance) P-C4' energy: -61.364
flat angles C4'-P-C4' energy: -75.463
flat angles P-C4'-P energy: -59.851
tors. eta vs tors. theta energy: -110.952
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -1175.058946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.058946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.963644 (E_RNA)
where:
Base-Base interactions energy: -845.577
where: short stacking energy: -351.541
Base-Backbone interact. energy: -1.795
local terms energy: -328.591292
where:
bonds (distance) C4'-P energy: -53.179
bonds (distance) P-C4' energy: -56.181
flat angles C4'-P-C4' energy: -75.403
flat angles P-C4'-P energy: -44.396
tors. eta vs tors. theta energy: -99.432
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: 6, replica: 8
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -1122.056992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.056992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.822089 (E_RNA)
where:
Base-Base interactions energy: -791.578
where: short stacking energy: -332.361
Base-Backbone interact. energy: -1.110
local terms energy: -331.134205
where:
bonds (distance) C4'-P energy: -59.906
bonds (distance) P-C4' energy: -59.256
flat angles C4'-P-C4' energy: -56.286
flat angles P-C4'-P energy: -57.012
tors. eta vs tors. theta energy: -98.674
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -1054.217434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.217434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.305461 (E_RNA)
where:
Base-Base interactions energy: -734.781
where: short stacking energy: -293.502
Base-Backbone interact. energy: 0.990
local terms energy: -322.514264
where:
bonds (distance) C4'-P energy: -53.864
bonds (distance) P-C4' energy: -65.260
flat angles C4'-P-C4' energy: -71.102
flat angles P-C4'-P energy: -52.801
tors. eta vs tors. theta energy: -79.487
Dist. restrs. and SS energy: 2.088 (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: 6
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -1015.696370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.696370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.975084 (E_RNA)
where:
Base-Base interactions energy: -726.045
where: short stacking energy: -287.284
Base-Backbone interact. energy: 3.349
local terms energy: -294.278292
where:
bonds (distance) C4'-P energy: -53.572
bonds (distance) P-C4' energy: -60.977
flat angles C4'-P-C4' energy: -64.331
flat angles P-C4'-P energy: -41.060
tors. eta vs tors. theta energy: -74.339
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: 9, replica: 3
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -944.001931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.001931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.672378 (E_RNA)
where:
Base-Base interactions energy: -664.229
where: short stacking energy: -277.884
Base-Backbone interact. energy: -0.443
local terms energy: -286.000590
where:
bonds (distance) C4'-P energy: -55.707
bonds (distance) P-C4' energy: -52.905
flat angles C4'-P-C4' energy: -61.913
flat angles P-C4'-P energy: -42.994
tors. eta vs tors. theta energy: -72.482
Dist. restrs. and SS energy: 6.670 (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: 4
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -942.327505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.327505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.363716 (E_RNA)
where:
Base-Base interactions energy: -666.458
where: short stacking energy: -291.870
Base-Backbone interact. energy: 3.012
local terms energy: -282.917536
where:
bonds (distance) C4'-P energy: -48.633
bonds (distance) P-C4' energy: -53.497
flat angles C4'-P-C4' energy: -65.411
flat angles P-C4'-P energy: -39.965
tors. eta vs tors. theta energy: -75.412
Dist. restrs. and SS energy: 4.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1323.940880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.940880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.675036 (E_RNA)
where:
Base-Base interactions energy: -948.088
where: short stacking energy: -382.156
Base-Backbone interact. energy: -0.720
local terms energy: -375.866791
where:
bonds (distance) C4'-P energy: -64.357
bonds (distance) P-C4' energy: -68.682
flat angles C4'-P-C4' energy: -79.888
flat angles P-C4'-P energy: -54.016
tors. eta vs tors. theta energy: -108.925
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: 2, replica: 9
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -1324.718230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.718230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.931969 (E_RNA)
where:
Base-Base interactions energy: -939.460
where: short stacking energy: -383.427
Base-Backbone interact. energy: -1.638
local terms energy: -383.833412
where:
bonds (distance) C4'-P energy: -63.464
bonds (distance) P-C4' energy: -66.472
flat angles C4'-P-C4' energy: -78.470
flat angles P-C4'-P energy: -57.058
tors. eta vs tors. theta energy: -118.370
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: 1
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -1196.926761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.926761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.158250 (E_RNA)
where:
Base-Base interactions energy: -843.368
where: short stacking energy: -359.048
Base-Backbone interact. energy: -1.226
local terms energy: -354.564632
where:
bonds (distance) C4'-P energy: -57.941
bonds (distance) P-C4' energy: -75.452
flat angles C4'-P-C4' energy: -77.129
flat angles P-C4'-P energy: -44.752
tors. eta vs tors. theta energy: -99.290
Dist. restrs. and SS energy: 2.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -1179.841363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.841363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.669373 (E_RNA)
where:
Base-Base interactions energy: -842.020
where: short stacking energy: -352.961
Base-Backbone interact. energy: -0.481
local terms energy: -338.169186
where:
bonds (distance) C4'-P energy: -54.715
bonds (distance) P-C4' energy: -67.590
flat angles C4'-P-C4' energy: -71.084
flat angles P-C4'-P energy: -48.611
tors. eta vs tors. theta energy: -96.169
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: 5, replica: 7
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -1179.151365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.151365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.575721 (E_RNA)
where:
Base-Base interactions energy: -823.719
where: short stacking energy: -335.760
Base-Backbone interact. energy: -0.145
local terms energy: -355.781691
where:
bonds (distance) C4'-P energy: -65.188
bonds (distance) P-C4' energy: -61.883
flat angles C4'-P-C4' energy: -81.504
flat angles P-C4'-P energy: -53.329
tors. eta vs tors. theta energy: -93.878
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -1040.874787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.874787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.027961 (E_RNA)
where:
Base-Base interactions energy: -745.334
where: short stacking energy: -296.997
Base-Backbone interact. energy: -2.459
local terms energy: -294.234049
where:
bonds (distance) C4'-P energy: -50.010
bonds (distance) P-C4' energy: -57.713
flat angles C4'-P-C4' energy: -71.635
flat angles P-C4'-P energy: -45.033
tors. eta vs tors. theta energy: -69.843
Dist. restrs. and SS energy: 1.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -1109.886369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.886369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.797846 (E_RNA)
where:
Base-Base interactions energy: -769.684
where: short stacking energy: -326.200
Base-Backbone interact. energy: -1.304
local terms energy: -339.809712
where:
bonds (distance) C4'-P energy: -59.663
bonds (distance) P-C4' energy: -57.551
flat angles C4'-P-C4' energy: -73.756
flat angles P-C4'-P energy: -51.851
tors. eta vs tors. theta energy: -96.988
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -1020.061331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.061331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.294749 (E_RNA)
where:
Base-Base interactions energy: -738.541
where: short stacking energy: -302.020
Base-Backbone interact. energy: -0.313
local terms energy: -282.440825
where:
bonds (distance) C4'-P energy: -57.752
bonds (distance) P-C4' energy: -45.900
flat angles C4'-P-C4' energy: -63.312
flat angles P-C4'-P energy: -41.323
tors. eta vs tors. theta energy: -74.154
Dist. restrs. and SS energy: 1.233 (S_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: 259
Temperature: 1.300000
Total energy: -970.832651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.832651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.032709 (E_RNA)
where:
Base-Base interactions energy: -682.187
where: short stacking energy: -277.950
Base-Backbone interact. energy: -1.264
local terms energy: -288.581612
where:
bonds (distance) C4'-P energy: -50.383
bonds (distance) P-C4' energy: -47.687
flat angles C4'-P-C4' energy: -65.119
flat angles P-C4'-P energy: -49.531
tors. eta vs tors. theta energy: -75.861
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -896.872224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.872224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.752934 (E_RNA)
where:
Base-Base interactions energy: -642.976
where: short stacking energy: -268.582
Base-Backbone interact. energy: 0.101
local terms energy: -259.877827
where:
bonds (distance) C4'-P energy: -46.000
bonds (distance) P-C4' energy: -57.398
flat angles C4'-P-C4' energy: -53.536
flat angles P-C4'-P energy: -34.427
tors. eta vs tors. theta energy: -68.517
Dist. restrs. and SS energy: 5.881 (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: 9
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -1348.538810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.538810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.917433 (E_RNA)
where:
Base-Base interactions energy: -948.633
where: short stacking energy: -389.347
Base-Backbone interact. energy: -1.533
local terms energy: -398.751542
where:
bonds (distance) C4'-P energy: -73.502
bonds (distance) P-C4' energy: -68.324
flat angles C4'-P-C4' energy: -84.253
flat angles P-C4'-P energy: -55.351
tors. eta vs tors. theta energy: -117.321
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: 10
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -1299.524260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.524260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.471448 (E_RNA)
where:
Base-Base interactions energy: -932.735
where: short stacking energy: -365.156
Base-Backbone interact. energy: -1.976
local terms energy: -365.760491
where:
bonds (distance) C4'-P energy: -65.229
bonds (distance) P-C4' energy: -62.179
flat angles C4'-P-C4' energy: -75.516
flat angles P-C4'-P energy: -59.268
tors. eta vs tors. theta energy: -103.569
Dist. restrs. and SS energy: 0.947 (S_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: 260
Temperature: 1.000000
Total energy: -1224.265153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.265153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.784012 (E_RNA)
where:
Base-Base interactions energy: -855.464
where: short stacking energy: -366.495
Base-Backbone interact. energy: 2.540
local terms energy: -371.859409
where:
bonds (distance) C4'-P energy: -63.769
bonds (distance) P-C4' energy: -67.853
flat angles C4'-P-C4' energy: -74.221
flat angles P-C4'-P energy: -59.357
tors. eta vs tors. theta energy: -106.659
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: 4, replica: 1
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -1202.855514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.855514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.688402 (E_RNA)
where:
Base-Base interactions energy: -850.045
where: short stacking energy: -366.731
Base-Backbone interact. energy: 0.720
local terms energy: -354.363274
where:
bonds (distance) C4'-P energy: -62.288
bonds (distance) P-C4' energy: -58.812
flat angles C4'-P-C4' energy: -72.821
flat angles P-C4'-P energy: -53.139
tors. eta vs tors. theta energy: -107.303
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: 5, replica: 7
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -1197.355666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.355666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.359797 (E_RNA)
where:
Base-Base interactions energy: -853.541
where: short stacking energy: -346.568
Base-Backbone interact. energy: -0.287
local terms energy: -344.531871
where:
bonds (distance) C4'-P energy: -54.577
bonds (distance) P-C4' energy: -60.737
flat angles C4'-P-C4' energy: -73.216
flat angles P-C4'-P energy: -46.834
tors. eta vs tors. theta energy: -109.168
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -1079.039169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.039169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.256092 (E_RNA)
where:
Base-Base interactions energy: -773.829
where: short stacking energy: -329.965
Base-Backbone interact. energy: 6.885
local terms energy: -313.311649
where:
bonds (distance) C4'-P energy: -60.108
bonds (distance) P-C4' energy: -59.555
flat angles C4'-P-C4' energy: -64.443
flat angles P-C4'-P energy: -49.678
tors. eta vs tors. theta energy: -79.529
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: 7, replica: 8
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -1055.951568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.951568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.410853 (E_RNA)
where:
Base-Base interactions energy: -745.820
where: short stacking energy: -302.064
Base-Backbone interact. energy: -0.884
local terms energy: -311.706874
where:
bonds (distance) C4'-P energy: -61.687
bonds (distance) P-C4' energy: -64.313
flat angles C4'-P-C4' energy: -58.347
flat angles P-C4'-P energy: -42.593
tors. eta vs tors. theta energy: -84.767
Dist. restrs. and SS energy: 2.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -1029.846713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.846713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.660877 (E_RNA)
where:
Base-Base interactions energy: -718.956
where: short stacking energy: -292.369
Base-Backbone interact. energy: -1.132
local terms energy: -311.573166
where:
bonds (distance) C4'-P energy: -58.868
bonds (distance) P-C4' energy: -65.302
flat angles C4'-P-C4' energy: -67.549
flat angles P-C4'-P energy: -46.444
tors. eta vs tors. theta energy: -73.410
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -958.255955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.255955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.828104 (E_RNA)
where:
Base-Base interactions energy: -691.241
where: short stacking energy: -283.658
Base-Backbone interact. energy: 2.153
local terms energy: -270.740402
where:
bonds (distance) C4'-P energy: -49.555
bonds (distance) P-C4' energy: -45.637
flat angles C4'-P-C4' energy: -61.162
flat angles P-C4'-P energy: -37.832
tors. eta vs tors. theta energy: -76.555
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: 10, replica: 4
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -932.278831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.278831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.946842 (E_RNA)
where:
Base-Base interactions energy: -665.770
where: short stacking energy: -275.339
Base-Backbone interact. energy: 0.801
local terms energy: -268.978181
where:
bonds (distance) C4'-P energy: -50.821
bonds (distance) P-C4' energy: -41.193
flat angles C4'-P-C4' energy: -71.168
flat angles P-C4'-P energy: -42.205
tors. eta vs tors. theta energy: -63.592
Dist. restrs. and SS energy: 1.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1341.969634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.969634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.117987 (E_RNA)
where:
Base-Base interactions energy: -950.452
where: short stacking energy: -382.796
Base-Backbone interact. energy: -1.676
local terms energy: -390.990902
where:
bonds (distance) C4'-P energy: -70.957
bonds (distance) P-C4' energy: -69.204
flat angles C4'-P-C4' energy: -76.947
flat angles P-C4'-P energy: -56.695
tors. eta vs tors. theta energy: -117.188
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -1318.690536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.690536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.155211 (E_RNA)
where:
Base-Base interactions energy: -948.897
where: short stacking energy: -386.711
Base-Backbone interact. energy: -2.178
local terms energy: -369.080638
where:
bonds (distance) C4'-P energy: -69.103
bonds (distance) P-C4' energy: -68.752
flat angles C4'-P-C4' energy: -77.211
flat angles P-C4'-P energy: -45.100
tors. eta vs tors. theta energy: -108.914
Dist. restrs. and SS energy: 1.465 (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: 5
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -1240.397501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.397501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.045607 (E_RNA)
where:
Base-Base interactions energy: -869.287
where: short stacking energy: -374.784
Base-Backbone interact. energy: -0.437
local terms energy: -371.321112
where:
bonds (distance) C4'-P energy: -61.076
bonds (distance) P-C4' energy: -63.872
flat angles C4'-P-C4' energy: -73.469
flat angles P-C4'-P energy: -57.301
tors. eta vs tors. theta energy: -115.604
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: 4, replica: 7
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -1220.203414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.203414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.785385 (E_RNA)
where:
Base-Base interactions energy: -869.484
where: short stacking energy: -358.504
Base-Backbone interact. energy: -0.279
local terms energy: -351.021930
where:
bonds (distance) C4'-P energy: -50.727
bonds (distance) P-C4' energy: -63.778
flat angles C4'-P-C4' energy: -72.487
flat angles P-C4'-P energy: -52.628
tors. eta vs tors. theta energy: -111.402
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: 5, replica: 1
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -1155.031379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.031379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.027650 (E_RNA)
where:
Base-Base interactions energy: -819.299
where: short stacking energy: -340.453
Base-Backbone interact. energy: -0.349
local terms energy: -336.596113
where:
bonds (distance) C4'-P energy: -55.165
bonds (distance) P-C4' energy: -59.982
flat angles C4'-P-C4' energy: -72.711
flat angles P-C4'-P energy: -51.422
tors. eta vs tors. theta energy: -97.315
Dist. restrs. and SS energy: 0.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -1109.468074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.468074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.849953 (E_RNA)
where:
Base-Base interactions energy: -784.546
where: short stacking energy: -334.715
Base-Backbone interact. energy: 6.777
local terms energy: -333.081262
where:
bonds (distance) C4'-P energy: -60.850
bonds (distance) P-C4' energy: -56.305
flat angles C4'-P-C4' energy: -73.833
flat angles P-C4'-P energy: -51.780
tors. eta vs tors. theta energy: -90.312
Dist. restrs. and SS energy: 1.382 (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: 261
Temperature: 1.200000
Total energy: -1095.562389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.562389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.456356 (E_RNA)
where:
Base-Base interactions energy: -761.889
where: short stacking energy: -322.581
Base-Backbone interact. energy: -0.473
local terms energy: -334.094869
where:
bonds (distance) C4'-P energy: -57.605
bonds (distance) P-C4' energy: -58.634
flat angles C4'-P-C4' energy: -68.415
flat angles P-C4'-P energy: -57.566
tors. eta vs tors. theta energy: -91.875
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: 8, replica: 6
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -1048.373002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.373002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.844271 (E_RNA)
where:
Base-Base interactions energy: -751.353
where: short stacking energy: -316.341
Base-Backbone interact. energy: -1.950
local terms energy: -296.541028
where:
bonds (distance) C4'-P energy: -41.102
bonds (distance) P-C4' energy: -53.926
flat angles C4'-P-C4' energy: -65.869
flat angles P-C4'-P energy: -47.814
tors. eta vs tors. theta energy: -87.830
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: 9, replica: 3
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -948.953864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.953864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.151420 (E_RNA)
where:
Base-Base interactions energy: -662.816
where: short stacking energy: -259.231
Base-Backbone interact. energy: 1.835
local terms energy: -294.169753
where:
bonds (distance) C4'-P energy: -58.299
bonds (distance) P-C4' energy: -58.710
flat angles C4'-P-C4' energy: -62.636
flat angles P-C4'-P energy: -43.833
tors. eta vs tors. theta energy: -70.691
Dist. restrs. and SS energy: 6.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -940.763068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.763068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.767417 (E_RNA)
where:
Base-Base interactions energy: -668.602
where: short stacking energy: -262.764
Base-Backbone interact. energy: -0.539
local terms energy: -273.626360
where:
bonds (distance) C4'-P energy: -54.066
bonds (distance) P-C4' energy: -57.268
flat angles C4'-P-C4' energy: -49.550
flat angles P-C4'-P energy: -43.000
tors. eta vs tors. theta energy: -69.742
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1320.006891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.006891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.363021 (E_RNA)
where:
Base-Base interactions energy: -943.062
where: short stacking energy: -368.048
Base-Backbone interact. energy: -1.740
local terms energy: -375.560922
where:
bonds (distance) C4'-P energy: -65.597
bonds (distance) P-C4' energy: -74.151
flat angles C4'-P-C4' energy: -76.358
flat angles P-C4'-P energy: -54.977
tors. eta vs tors. theta energy: -104.479
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: 9
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -1311.315527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.315527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.316895 (E_RNA)
where:
Base-Base interactions energy: -924.594
where: short stacking energy: -372.229
Base-Backbone interact. energy: -1.332
local terms energy: -386.390533
where:
bonds (distance) C4'-P energy: -64.617
bonds (distance) P-C4' energy: -67.923
flat angles C4'-P-C4' energy: -82.029
flat angles P-C4'-P energy: -54.643
tors. eta vs tors. theta energy: -117.179
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: 3, replica: 5
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -1272.246440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.246440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.145099 (E_RNA)
where:
Base-Base interactions energy: -902.760
where: short stacking energy: -378.950
Base-Backbone interact. energy: -0.859
local terms energy: -369.525509
where:
bonds (distance) C4'-P energy: -56.896
bonds (distance) P-C4' energy: -62.592
flat angles C4'-P-C4' energy: -81.862
flat angles P-C4'-P energy: -57.675
tors. eta vs tors. theta energy: -110.501
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: 4, replica: 7
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -1218.164513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.164513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.583948 (E_RNA)
where:
Base-Base interactions energy: -850.382
where: short stacking energy: -360.458
Base-Backbone interact. energy: -0.377
local terms energy: -367.824691
where:
bonds (distance) C4'-P energy: -72.072
bonds (distance) P-C4' energy: -69.534
flat angles C4'-P-C4' energy: -75.066
flat angles P-C4'-P energy: -49.616
tors. eta vs tors. theta energy: -101.538
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: 1
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -1144.410296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.410296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.580996 (E_RNA)
where:
Base-Base interactions energy: -798.156
where: short stacking energy: -351.134
Base-Backbone interact. energy: 1.014
local terms energy: -348.439081
where:
bonds (distance) C4'-P energy: -68.263
bonds (distance) P-C4' energy: -62.685
flat angles C4'-P-C4' energy: -74.260
flat angles P-C4'-P energy: -44.019
tors. eta vs tors. theta energy: -99.212
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: 2
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -1074.885134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.885134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.438060 (E_RNA)
where:
Base-Base interactions energy: -768.571
where: short stacking energy: -318.783
Base-Backbone interact. energy: 0.009
local terms energy: -307.875266
where:
bonds (distance) C4'-P energy: -62.416
bonds (distance) P-C4' energy: -51.192
flat angles C4'-P-C4' energy: -68.918
flat angles P-C4'-P energy: -44.868
tors. eta vs tors. theta energy: -80.481
Dist. restrs. and SS energy: 1.553 (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: 8
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -1064.092702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.092702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.570095 (E_RNA)
where:
Base-Base interactions energy: -741.136
where: short stacking energy: -306.129
Base-Backbone interact. energy: -0.545
local terms energy: -323.889121
where:
bonds (distance) C4'-P energy: -61.434
bonds (distance) P-C4' energy: -70.979
flat angles C4'-P-C4' energy: -66.245
flat angles P-C4'-P energy: -42.694
tors. eta vs tors. theta energy: -82.537
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -1032.994450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.994450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.550584 (E_RNA)
where:
Base-Base interactions energy: -731.600
where: short stacking energy: -308.919
Base-Backbone interact. energy: -0.331
local terms energy: -302.619433
where:
bonds (distance) C4'-P energy: -68.132
bonds (distance) P-C4' energy: -49.610
flat angles C4'-P-C4' energy: -67.247
flat angles P-C4'-P energy: -41.583
tors. eta vs tors. theta energy: -76.047
Dist. restrs. and SS energy: 1.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -960.288628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.288628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.689989 (E_RNA)
where:
Base-Base interactions energy: -688.313
where: short stacking energy: -278.158
Base-Backbone interact. energy: 3.204
local terms energy: -277.581375
where:
bonds (distance) C4'-P energy: -52.398
bonds (distance) P-C4' energy: -44.253
flat angles C4'-P-C4' energy: -63.476
flat angles P-C4'-P energy: -47.861
tors. eta vs tors. theta energy: -69.594
Dist. restrs. and SS energy: 2.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -921.239574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.239574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.255334 (E_RNA)
where:
Base-Base interactions energy: -638.299
where: short stacking energy: -263.167
Base-Backbone interact. energy: -1.447
local terms energy: -286.509868
where:
bonds (distance) C4'-P energy: -70.540
bonds (distance) P-C4' energy: -54.758
flat angles C4'-P-C4' energy: -46.794
flat angles P-C4'-P energy: -42.751
tors. eta vs tors. theta energy: -71.667
Dist. restrs. and SS energy: 5.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -1332.167185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.167185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.224001 (E_RNA)
where:
Base-Base interactions energy: -969.828
where: short stacking energy: -374.353
Base-Backbone interact. energy: -1.943
local terms energy: -361.452942
where:
bonds (distance) C4'-P energy: -61.995
bonds (distance) P-C4' energy: -64.278
flat angles C4'-P-C4' energy: -82.323
flat angles P-C4'-P energy: -49.937
tors. eta vs tors. theta energy: -102.920
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: 2, replica: 9
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -1301.323505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.323505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.277084 (E_RNA)
where:
Base-Base interactions energy: -910.469
where: short stacking energy: -376.389
Base-Backbone interact. energy: -0.975
local terms energy: -390.833600
where:
bonds (distance) C4'-P energy: -64.709
bonds (distance) P-C4' energy: -71.856
flat angles C4'-P-C4' energy: -77.163
flat angles P-C4'-P energy: -60.058
tors. eta vs tors. theta energy: -117.048
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: 3, replica: 5
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -1247.763293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.763293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.222789 (E_RNA)
where:
Base-Base interactions energy: -877.780
where: short stacking energy: -371.921
Base-Backbone interact. energy: 1.350
local terms energy: -371.793567
where:
bonds (distance) C4'-P energy: -66.356
bonds (distance) P-C4' energy: -63.885
flat angles C4'-P-C4' energy: -78.440
flat angles P-C4'-P energy: -55.531
tors. eta vs tors. theta energy: -107.582
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: 7
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -1229.909243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.909243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.302366 (E_RNA)
where:
Base-Base interactions energy: -870.216
where: short stacking energy: -365.928
Base-Backbone interact. energy: 1.845
local terms energy: -362.931276
where:
bonds (distance) C4'-P energy: -62.116
bonds (distance) P-C4' energy: -69.206
flat angles C4'-P-C4' energy: -71.296
flat angles P-C4'-P energy: -55.840
tors. eta vs tors. theta energy: -104.473
Dist. restrs. and SS energy: 1.393 (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: 1
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -1136.839866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.839866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.175225 (E_RNA)
where:
Base-Base interactions energy: -796.230
where: short stacking energy: -341.910
Base-Backbone interact. energy: -0.534
local terms energy: -341.411310
where:
bonds (distance) C4'-P energy: -67.638
bonds (distance) P-C4' energy: -54.849
flat angles C4'-P-C4' energy: -71.064
flat angles P-C4'-P energy: -48.145
tors. eta vs tors. theta energy: -99.716
Dist. restrs. and SS energy: 1.335 (S_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: 263
Temperature: 1.150000
Total energy: -1088.815900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.815900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.957595 (E_RNA)
where:
Base-Base interactions energy: -750.551
where: short stacking energy: -306.309
Base-Backbone interact. energy: -1.927
local terms energy: -337.480265
where:
bonds (distance) C4'-P energy: -65.787
bonds (distance) P-C4' energy: -62.261
flat angles C4'-P-C4' energy: -66.823
flat angles P-C4'-P energy: -55.642
tors. eta vs tors. theta energy: -86.967
Dist. restrs. and SS energy: 1.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -1077.251865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.251865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.424994 (E_RNA)
where:
Base-Base interactions energy: -760.123
where: short stacking energy: -321.132
Base-Backbone interact. energy: -0.784
local terms energy: -317.517730
where:
bonds (distance) C4'-P energy: -51.364
bonds (distance) P-C4' energy: -58.529
flat angles C4'-P-C4' energy: -67.400
flat angles P-C4'-P energy: -51.159
tors. eta vs tors. theta energy: -89.067
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: 8, replica: 6
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -1037.311001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.311001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.776133 (E_RNA)
where:
Base-Base interactions energy: -724.140
where: short stacking energy: -292.911
Base-Backbone interact. energy: -0.945
local terms energy: -313.690924
where:
bonds (distance) C4'-P energy: -52.832
bonds (distance) P-C4' energy: -64.236
flat angles C4'-P-C4' energy: -63.318
flat angles P-C4'-P energy: -49.693
tors. eta vs tors. theta energy: -83.611
Dist. restrs. and SS energy: 1.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -922.689771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.689771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.569884 (E_RNA)
where:
Base-Base interactions energy: -651.386
where: short stacking energy: -262.226
Base-Backbone interact. energy: -1.126
local terms energy: -276.058090
where:
bonds (distance) C4'-P energy: -55.215
bonds (distance) P-C4' energy: -56.542
flat angles C4'-P-C4' energy: -59.289
flat angles P-C4'-P energy: -46.913
tors. eta vs tors. theta energy: -58.100
Dist. restrs. and SS energy: 5.880 (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: 3
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -942.034642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.034642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.811081 (E_RNA)
where:
Base-Base interactions energy: -688.188
where: short stacking energy: -269.900
Base-Backbone interact. energy: -0.187
local terms energy: -255.436870
where:
bonds (distance) C4'-P energy: -50.778
bonds (distance) P-C4' energy: -48.250
flat angles C4'-P-C4' energy: -59.800
flat angles P-C4'-P energy: -30.590
tors. eta vs tors. theta energy: -66.018
Dist. restrs. and SS energy: 1.776 (S_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: 264
Temperature: 0.900000
Total energy: -1317.510001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.510001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.717379 (E_RNA)
where:
Base-Base interactions energy: -929.998
where: short stacking energy: -376.763
Base-Backbone interact. energy: -0.692
local terms energy: -387.027382
where:
bonds (distance) C4'-P energy: -71.824
bonds (distance) P-C4' energy: -61.351
flat angles C4'-P-C4' energy: -78.557
flat angles P-C4'-P energy: -58.353
tors. eta vs tors. theta energy: -116.941
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -1306.550144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.550144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.252408 (E_RNA)
where:
Base-Base interactions energy: -943.910
where: short stacking energy: -376.509
Base-Backbone interact. energy: -1.482
local terms energy: -361.861218
where:
bonds (distance) C4'-P energy: -56.944
bonds (distance) P-C4' energy: -66.005
flat angles C4'-P-C4' energy: -78.077
flat angles P-C4'-P energy: -48.876
tors. eta vs tors. theta energy: -111.960
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: 3, replica: 5
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -1252.982231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.982231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.661829 (E_RNA)
where:
Base-Base interactions energy: -885.404
where: short stacking energy: -374.129
Base-Backbone interact. energy: 1.012
local terms energy: -369.269541
where:
bonds (distance) C4'-P energy: -60.233
bonds (distance) P-C4' energy: -68.252
flat angles C4'-P-C4' energy: -82.951
flat angles P-C4'-P energy: -48.901
tors. eta vs tors. theta energy: -108.933
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: 4, replica: 7
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -1241.716524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.716524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.286044 (E_RNA)
where:
Base-Base interactions energy: -873.006
where: short stacking energy: -369.162
Base-Backbone interact. energy: -0.825
local terms energy: -368.454537
where:
bonds (distance) C4'-P energy: -65.984
bonds (distance) P-C4' energy: -62.590
flat angles C4'-P-C4' energy: -73.933
flat angles P-C4'-P energy: -54.125
tors. eta vs tors. theta energy: -111.823
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: 1
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -1137.790178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.790178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.330323 (E_RNA)
where:
Base-Base interactions energy: -808.311
where: short stacking energy: -339.104
Base-Backbone interact. energy: -0.500
local terms energy: -330.519644
where:
bonds (distance) C4'-P energy: -55.905
bonds (distance) P-C4' energy: -62.048
flat angles C4'-P-C4' energy: -71.486
flat angles P-C4'-P energy: -42.664
tors. eta vs tors. theta energy: -98.417
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: 6, replica: 2
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -1085.012390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.012390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.008195 (E_RNA)
where:
Base-Base interactions energy: -771.822
where: short stacking energy: -314.617
Base-Backbone interact. energy: 0.770
local terms energy: -314.955853
where:
bonds (distance) C4'-P energy: -54.695
bonds (distance) P-C4' energy: -50.556
flat angles C4'-P-C4' energy: -66.590
flat angles P-C4'-P energy: -52.007
tors. eta vs tors. theta energy: -91.108
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: 7, replica: 6
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -1055.333949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.333949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.826363 (E_RNA)
where:
Base-Base interactions energy: -749.503
where: short stacking energy: -307.442
Base-Backbone interact. energy: -0.136
local terms energy: -307.188032
where:
bonds (distance) C4'-P energy: -54.399
bonds (distance) P-C4' energy: -56.402
flat angles C4'-P-C4' energy: -60.419
flat angles P-C4'-P energy: -46.099
tors. eta vs tors. theta energy: -89.869
Dist. restrs. and SS energy: 1.492 (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: 8
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -1024.642721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.642721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.629488 (E_RNA)
where:
Base-Base interactions energy: -720.754
where: short stacking energy: -302.322
Base-Backbone interact. energy: -1.065
local terms energy: -303.810521
where:
bonds (distance) C4'-P energy: -54.017
bonds (distance) P-C4' energy: -54.927
flat angles C4'-P-C4' energy: -59.278
flat angles P-C4'-P energy: -53.838
tors. eta vs tors. theta energy: -81.751
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: 9, replica: 3
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -966.471006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.471006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.564296 (E_RNA)
where:
Base-Base interactions energy: -679.893
where: short stacking energy: -281.666
Base-Backbone interact. energy: -0.404
local terms energy: -292.267943
where:
bonds (distance) C4'-P energy: -59.008
bonds (distance) P-C4' energy: -53.891
flat angles C4'-P-C4' energy: -62.679
flat angles P-C4'-P energy: -43.092
tors. eta vs tors. theta energy: -73.598
Dist. restrs. and SS energy: 6.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -928.265457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.265457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.816182 (E_RNA)
where:
Base-Base interactions energy: -673.193
where: short stacking energy: -278.643
Base-Backbone interact. energy: -0.632
local terms energy: -257.990734
where:
bonds (distance) C4'-P energy: -58.477
bonds (distance) P-C4' energy: -45.846
flat angles C4'-P-C4' energy: -63.516
flat angles P-C4'-P energy: -24.648
tors. eta vs tors. theta energy: -65.503
Dist. restrs. and SS energy: 3.551 (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: 9
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1328.314041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.314041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.881148 (E_RNA)
where:
Base-Base interactions energy: -942.499
where: short stacking energy: -404.364
Base-Backbone interact. energy: -1.985
local terms energy: -384.396987
where:
bonds (distance) C4'-P energy: -68.553
bonds (distance) P-C4' energy: -64.973
flat angles C4'-P-C4' energy: -79.560
flat angles P-C4'-P energy: -56.508
tors. eta vs tors. theta energy: -114.803
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: 10
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -1305.200521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.200521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.750914 (E_RNA)
where:
Base-Base interactions energy: -953.888
where: short stacking energy: -375.463
Base-Backbone interact. energy: -0.748
local terms energy: -351.114592
where:
bonds (distance) C4'-P energy: -70.162
bonds (distance) P-C4' energy: -59.493
flat angles C4'-P-C4' energy: -67.562
flat angles P-C4'-P energy: -46.461
tors. eta vs tors. theta energy: -107.437
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: 5
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -1263.277021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.277021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.768194 (E_RNA)
where:
Base-Base interactions energy: -890.683
where: short stacking energy: -366.296
Base-Backbone interact. energy: -2.201
local terms energy: -370.884176
where:
bonds (distance) C4'-P energy: -63.850
bonds (distance) P-C4' energy: -70.740
flat angles C4'-P-C4' energy: -82.112
flat angles P-C4'-P energy: -47.670
tors. eta vs tors. theta energy: -106.513
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: 4, replica: 7
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -1182.602500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.602500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.465169 (E_RNA)
where:
Base-Base interactions energy: -836.400
where: short stacking energy: -363.131
Base-Backbone interact. energy: 1.013
local terms energy: -348.077782
where:
bonds (distance) C4'-P energy: -62.361
bonds (distance) P-C4' energy: -61.735
flat angles C4'-P-C4' energy: -67.599
flat angles P-C4'-P energy: -51.190
tors. eta vs tors. theta energy: -105.193
Dist. restrs. and SS energy: 0.863 (S_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: 265
Temperature: 1.100000
Total energy: -1117.937448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.937448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.111898 (E_RNA)
where:
Base-Base interactions energy: -791.367
where: short stacking energy: -317.908
Base-Backbone interact. energy: -0.397
local terms energy: -327.490984
where:
bonds (distance) C4'-P energy: -65.236
bonds (distance) P-C4' energy: -60.468
flat angles C4'-P-C4' energy: -64.633
flat angles P-C4'-P energy: -49.471
tors. eta vs tors. theta energy: -87.684
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -1098.983040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.983040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.689050 (E_RNA)
where:
Base-Base interactions energy: -784.359
where: short stacking energy: -325.504
Base-Backbone interact. energy: 2.732
local terms energy: -318.062114
where:
bonds (distance) C4'-P energy: -49.079
bonds (distance) P-C4' energy: -67.126
flat angles C4'-P-C4' energy: -71.578
flat angles P-C4'-P energy: -42.011
tors. eta vs tors. theta energy: -88.269
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -1039.602632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.602632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.457792 (E_RNA)
where:
Base-Base interactions energy: -760.603
where: short stacking energy: -317.422
Base-Backbone interact. energy: 2.237
local terms energy: -282.090913
where:
bonds (distance) C4'-P energy: -46.139
bonds (distance) P-C4' energy: -51.151
flat angles C4'-P-C4' energy: -62.341
flat angles P-C4'-P energy: -43.359
tors. eta vs tors. theta energy: -79.101
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: 265
Temperature: 1.250000
Total energy: -1028.763882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.763882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.355317 (E_RNA)
where:
Base-Base interactions energy: -722.498
where: short stacking energy: -302.778
Base-Backbone interact. energy: 1.002
local terms energy: -308.859081
where:
bonds (distance) C4'-P energy: -49.958
bonds (distance) P-C4' energy: -57.529
flat angles C4'-P-C4' energy: -70.723
flat angles P-C4'-P energy: -46.215
tors. eta vs tors. theta energy: -84.435
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -969.898696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.898696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.317965 (E_RNA)
where:
Base-Base interactions energy: -703.946
where: short stacking energy: -278.917
Base-Backbone interact. energy: 0.294
local terms energy: -267.665302
where:
bonds (distance) C4'-P energy: -54.433
bonds (distance) P-C4' energy: -34.722
flat angles C4'-P-C4' energy: -65.115
flat angles P-C4'-P energy: -47.303
tors. eta vs tors. theta energy: -66.092
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: 4
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -925.371542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.371542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.466738 (E_RNA)
where:
Base-Base interactions energy: -674.250
where: short stacking energy: -265.227
Base-Backbone interact. energy: 0.642
local terms energy: -252.858628
where:
bonds (distance) C4'-P energy: -53.406
bonds (distance) P-C4' energy: -52.476
flat angles C4'-P-C4' energy: -53.832
flat angles P-C4'-P energy: -30.214
tors. eta vs tors. theta energy: -62.932
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: 1, replica: 9
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -1355.148575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.148575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.984574 (E_RNA)
where:
Base-Base interactions energy: -956.319
where: short stacking energy: -388.731
Base-Backbone interact. energy: -1.118
local terms energy: -398.547339
where:
bonds (distance) C4'-P energy: -75.447
bonds (distance) P-C4' energy: -65.025
flat angles C4'-P-C4' energy: -82.879
flat angles P-C4'-P energy: -57.703
tors. eta vs tors. theta energy: -117.493
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: 266
Temperature: 0.950000
Total energy: -1316.186807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.186807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.012813 (E_RNA)
where:
Base-Base interactions energy: -925.109
where: short stacking energy: -375.493
Base-Backbone interact. energy: -2.039
local terms energy: -389.865019
where:
bonds (distance) C4'-P energy: -74.129
bonds (distance) P-C4' energy: -74.385
flat angles C4'-P-C4' energy: -82.022
flat angles P-C4'-P energy: -51.694
tors. eta vs tors. theta energy: -107.634
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: 5
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -1266.315096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.315096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.216040 (E_RNA)
where:
Base-Base interactions energy: -910.416
where: short stacking energy: -359.108
Base-Backbone interact. energy: 0.841
local terms energy: -357.641121
where:
bonds (distance) C4'-P energy: -60.952
bonds (distance) P-C4' energy: -64.168
flat angles C4'-P-C4' energy: -75.382
flat angles P-C4'-P energy: -54.535
tors. eta vs tors. theta energy: -102.605
Dist. restrs. and SS energy: 0.901 (S_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: 266
Temperature: 1.050000
Total energy: -1193.954567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.954567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.436796 (E_RNA)
where:
Base-Base interactions energy: -826.673
where: short stacking energy: -364.408
Base-Backbone interact. energy: -0.371
local terms energy: -367.393087
where:
bonds (distance) C4'-P energy: -66.342
bonds (distance) P-C4' energy: -69.388
flat angles C4'-P-C4' energy: -73.635
flat angles P-C4'-P energy: -57.448
tors. eta vs tors. theta energy: -100.582
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: 5, replica: 6
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -1110.510121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.510121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.703102 (E_RNA)
where:
Base-Base interactions energy: -786.942
where: short stacking energy: -329.767
Base-Backbone interact. energy: 0.066
local terms energy: -324.826653
where:
bonds (distance) C4'-P energy: -54.338
bonds (distance) P-C4' energy: -65.852
flat angles C4'-P-C4' energy: -79.804
flat angles P-C4'-P energy: -39.874
tors. eta vs tors. theta energy: -84.958
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: 6, replica: 1
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -1112.133141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.133141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.086338 (E_RNA)
where:
Base-Base interactions energy: -777.743
where: short stacking energy: -334.525
Base-Backbone interact. energy: 3.169
local terms energy: -338.512228
where:
bonds (distance) C4'-P energy: -53.414
bonds (distance) P-C4' energy: -67.166
flat angles C4'-P-C4' energy: -71.454
flat angles P-C4'-P energy: -46.410
tors. eta vs tors. theta energy: -100.069
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: 7, replica: 8
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -1047.882078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.882078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.633458 (E_RNA)
where:
Base-Base interactions energy: -747.110
where: short stacking energy: -309.880
Base-Backbone interact. energy: -0.853
local terms energy: -300.670138
where:
bonds (distance) C4'-P energy: -63.452
bonds (distance) P-C4' energy: -60.175
flat angles C4'-P-C4' energy: -54.411
flat angles P-C4'-P energy: -46.568
tors. eta vs tors. theta energy: -76.065
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: 8, replica: 2
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -1012.431533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.431533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.941720 (E_RNA)
where:
Base-Base interactions energy: -709.939
where: short stacking energy: -294.886
Base-Backbone interact. energy: -1.105
local terms energy: -302.898224
where:
bonds (distance) C4'-P energy: -65.905
bonds (distance) P-C4' energy: -47.484
flat angles C4'-P-C4' energy: -66.270
flat angles P-C4'-P energy: -50.498
tors. eta vs tors. theta energy: -72.741
Dist. restrs. and SS energy: 1.510 (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: 3
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -948.400825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.400825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.033315 (E_RNA)
where:
Base-Base interactions energy: -669.567
where: short stacking energy: -263.877
Base-Backbone interact. energy: 2.663
local terms energy: -283.128444
where:
bonds (distance) C4'-P energy: -56.590
bonds (distance) P-C4' energy: -60.113
flat angles C4'-P-C4' energy: -61.887
flat angles P-C4'-P energy: -39.418
tors. eta vs tors. theta energy: -65.121
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -935.896986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.896986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.945624 (E_RNA)
where:
Base-Base interactions energy: -666.643
where: short stacking energy: -264.299
Base-Backbone interact. energy: 4.762
local terms energy: -277.064468
where:
bonds (distance) C4'-P energy: -57.252
bonds (distance) P-C4' energy: -44.490
flat angles C4'-P-C4' energy: -59.299
flat angles P-C4'-P energy: -45.383
tors. eta vs tors. theta energy: -70.640
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: 1, replica: 9
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -1337.988387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.988387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.963236 (E_RNA)
where:
Base-Base interactions energy: -944.449
where: short stacking energy: -385.865
Base-Backbone interact. energy: -3.407
local terms energy: -391.107384
where:
bonds (distance) C4'-P energy: -72.592
bonds (distance) P-C4' energy: -71.133
flat angles C4'-P-C4' energy: -78.082
flat angles P-C4'-P energy: -52.179
tors. eta vs tors. theta energy: -117.122
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: 2, replica: 10
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -1315.805503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.805503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.320798 (E_RNA)
where:
Base-Base interactions energy: -943.938
where: short stacking energy: -375.697
Base-Backbone interact. energy: -3.397
local terms energy: -369.985610
where:
bonds (distance) C4'-P energy: -54.270
bonds (distance) P-C4' energy: -72.060
flat angles C4'-P-C4' energy: -80.528
flat angles P-C4'-P energy: -51.339
tors. eta vs tors. theta energy: -111.789
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: 3, replica: 5
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -1256.927663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.927663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.471361 (E_RNA)
where:
Base-Base interactions energy: -895.201
where: short stacking energy: -368.468
Base-Backbone interact. energy: -1.804
local terms energy: -361.466154
where:
bonds (distance) C4'-P energy: -60.079
bonds (distance) P-C4' energy: -60.760
flat angles C4'-P-C4' energy: -81.850
flat angles P-C4'-P energy: -46.609
tors. eta vs tors. theta energy: -112.168
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: 4, replica: 6
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -1124.033670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.033670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.553017 (E_RNA)
where:
Base-Base interactions energy: -769.714
where: short stacking energy: -331.735
Base-Backbone interact. energy: -1.212
local terms energy: -353.627322
where:
bonds (distance) C4'-P energy: -58.621
bonds (distance) P-C4' energy: -66.253
flat angles C4'-P-C4' energy: -74.577
flat angles P-C4'-P energy: -57.336
tors. eta vs tors. theta energy: -96.840
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: 7
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -1158.374369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.374369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.635709 (E_RNA)
where:
Base-Base interactions energy: -834.013
where: short stacking energy: -353.952
Base-Backbone interact. energy: -0.731
local terms energy: -325.891568
where:
bonds (distance) C4'-P energy: -59.445
bonds (distance) P-C4' energy: -57.603
flat angles C4'-P-C4' energy: -71.862
flat angles P-C4'-P energy: -41.858
tors. eta vs tors. theta energy: -95.122
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -1092.387576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.387576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.298884 (E_RNA)
where:
Base-Base interactions energy: -790.513
where: short stacking energy: -327.252
Base-Backbone interact. energy: -1.835
local terms energy: -300.951598
where:
bonds (distance) C4'-P energy: -52.338
bonds (distance) P-C4' energy: -43.003
flat angles C4'-P-C4' energy: -67.448
flat angles P-C4'-P energy: -45.321
tors. eta vs tors. theta energy: -92.841
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -1059.925168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.925168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.629889 (E_RNA)
where:
Base-Base interactions energy: -748.811
where: short stacking energy: -319.233
Base-Backbone interact. energy: -0.060
local terms energy: -311.758700
where:
bonds (distance) C4'-P energy: -49.208
bonds (distance) P-C4' energy: -58.493
flat angles C4'-P-C4' energy: -72.224
flat angles P-C4'-P energy: -45.153
tors. eta vs tors. theta energy: -86.682
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: 8, replica: 2
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -1016.124121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.124121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.309959 (E_RNA)
where:
Base-Base interactions energy: -710.247
where: short stacking energy: -296.130
Base-Backbone interact. energy: 2.655
local terms energy: -309.718767
where:
bonds (distance) C4'-P energy: -61.670
bonds (distance) P-C4' energy: -56.027
flat angles C4'-P-C4' energy: -71.986
flat angles P-C4'-P energy: -48.434
tors. eta vs tors. theta energy: -71.601
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -958.511080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.511080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.491654 (E_RNA)
where:
Base-Base interactions energy: -690.521
where: short stacking energy: -269.353
Base-Backbone interact. energy: -0.768
local terms energy: -269.203117
where:
bonds (distance) C4'-P energy: -49.314
bonds (distance) P-C4' energy: -44.558
flat angles C4'-P-C4' energy: -64.609
flat angles P-C4'-P energy: -42.824
tors. eta vs tors. theta energy: -67.897
Dist. restrs. and SS energy: 1.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -910.471830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.471830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.068604 (E_RNA)
where:
Base-Base interactions energy: -645.375
where: short stacking energy: -266.592
Base-Backbone interact. energy: 0.668
local terms energy: -268.361641
where:
bonds (distance) C4'-P energy: -54.782
bonds (distance) P-C4' energy: -47.405
flat angles C4'-P-C4' energy: -66.612
flat angles P-C4'-P energy: -29.796
tors. eta vs tors. theta energy: -69.767
Dist. restrs. and SS energy: 2.597 (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: 10
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -1334.025738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.025738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.786699 (E_RNA)
where:
Base-Base interactions energy: -960.806
where: short stacking energy: -373.881
Base-Backbone interact. energy: -2.908
local terms energy: -371.073564
where:
bonds (distance) C4'-P energy: -71.500
bonds (distance) P-C4' energy: -61.612
flat angles C4'-P-C4' energy: -74.932
flat angles P-C4'-P energy: -51.537
tors. eta vs tors. theta energy: -111.492
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: 268
Temperature: 0.950000
Total energy: -1330.354974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.354974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.566020 (E_RNA)
where:
Base-Base interactions energy: -945.002
where: short stacking energy: -394.518
Base-Backbone interact. energy: -1.103
local terms energy: -385.460458
where:
bonds (distance) C4'-P energy: -65.566
bonds (distance) P-C4' energy: -59.602
flat angles C4'-P-C4' energy: -82.934
flat angles P-C4'-P energy: -55.861
tors. eta vs tors. theta energy: -121.496
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -1236.620819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.620819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.456911 (E_RNA)
where:
Base-Base interactions energy: -888.337
where: short stacking energy: -357.826
Base-Backbone interact. energy: -1.577
local terms energy: -347.543288
where:
bonds (distance) C4'-P energy: -62.642
bonds (distance) P-C4' energy: -70.982
flat angles C4'-P-C4' energy: -69.235
flat angles P-C4'-P energy: -46.747
tors. eta vs tors. theta energy: -97.937
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: 4, replica: 6
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -1162.390349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.390349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.297212 (E_RNA)
where:
Base-Base interactions energy: -815.988
where: short stacking energy: -354.485
Base-Backbone interact. energy: -0.739
local terms energy: -346.570578
where:
bonds (distance) C4'-P energy: -53.188
bonds (distance) P-C4' energy: -72.443
flat angles C4'-P-C4' energy: -68.671
flat angles P-C4'-P energy: -57.602
tors. eta vs tors. theta energy: -94.667
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: 5, replica: 1
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -1148.019656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.019656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.056964 (E_RNA)
where:
Base-Base interactions energy: -833.061
where: short stacking energy: -346.206
Base-Backbone interact. energy: -1.796
local terms energy: -314.200319
where:
bonds (distance) C4'-P energy: -45.949
bonds (distance) P-C4' energy: -49.728
flat angles C4'-P-C4' energy: -73.480
flat angles P-C4'-P energy: -45.791
tors. eta vs tors. theta energy: -99.252
Dist. restrs. and SS energy: 1.037 (S_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: 268
Temperature: 1.150000
Total energy: -1110.963792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.963792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.443308 (E_RNA)
where:
Base-Base interactions energy: -784.628
where: short stacking energy: -321.492
Base-Backbone interact. energy: -0.803
local terms energy: -326.011594
where:
bonds (distance) C4'-P energy: -57.004
bonds (distance) P-C4' energy: -61.199
flat angles C4'-P-C4' energy: -62.488
flat angles P-C4'-P energy: -56.091
tors. eta vs tors. theta energy: -89.229
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: 8
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -1063.529349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.529349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.220172 (E_RNA)
where:
Base-Base interactions energy: -760.150
where: short stacking energy: -324.996
Base-Backbone interact. energy: -0.386
local terms energy: -303.683651
where:
bonds (distance) C4'-P energy: -51.713
bonds (distance) P-C4' energy: -49.909
flat angles C4'-P-C4' energy: -72.950
flat angles P-C4'-P energy: -43.601
tors. eta vs tors. theta energy: -85.512
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: 8, replica: 2
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -1001.133230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.133230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.854625 (E_RNA)
where:
Base-Base interactions energy: -730.019
where: short stacking energy: -300.678
Base-Backbone interact. energy: 6.430
local terms energy: -279.265025
where:
bonds (distance) C4'-P energy: -47.116
bonds (distance) P-C4' energy: -52.929
flat angles C4'-P-C4' energy: -56.275
flat angles P-C4'-P energy: -45.127
tors. eta vs tors. theta energy: -77.818
Dist. restrs. and SS energy: 1.721 (S_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: 268
Temperature: 1.300000
Total energy: -966.669291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.669291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.032849 (E_RNA)
where:
Base-Base interactions energy: -678.031
where: short stacking energy: -272.186
Base-Backbone interact. energy: -3.857
local terms energy: -287.144549
where:
bonds (distance) C4'-P energy: -43.472
bonds (distance) P-C4' energy: -62.139
flat angles C4'-P-C4' energy: -71.798
flat angles P-C4'-P energy: -43.661
tors. eta vs tors. theta energy: -66.075
Dist. restrs. and SS energy: 2.364 (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: 4
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -892.424945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.424945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.909952 (E_RNA)
where:
Base-Base interactions energy: -637.430
where: short stacking energy: -246.256
Base-Backbone interact. energy: 1.189
local terms energy: -260.669020
where:
bonds (distance) C4'-P energy: -63.304
bonds (distance) P-C4' energy: -47.750
flat angles C4'-P-C4' energy: -51.872
flat angles P-C4'-P energy: -40.542
tors. eta vs tors. theta energy: -57.202
Dist. restrs. and SS energy: 4.485 (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: 10
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1347.057377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.057377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.750674 (E_RNA)
where:
Base-Base interactions energy: -967.743
where: short stacking energy: -373.347
Base-Backbone interact. energy: -2.747
local terms energy: -377.260214
where:
bonds (distance) C4'-P energy: -70.054
bonds (distance) P-C4' energy: -66.586
flat angles C4'-P-C4' energy: -79.551
flat angles P-C4'-P energy: -53.891
tors. eta vs tors. theta energy: -107.179
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: 2, replica: 9
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -1333.966031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.966031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.132250 (E_RNA)
where:
Base-Base interactions energy: -951.786
where: short stacking energy: -393.580
Base-Backbone interact. energy: -1.389
local terms energy: -381.957668
where:
bonds (distance) C4'-P energy: -63.282
bonds (distance) P-C4' energy: -69.218
flat angles C4'-P-C4' energy: -80.459
flat angles P-C4'-P energy: -47.284
tors. eta vs tors. theta energy: -121.714
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -1239.656244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.656244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.719784 (E_RNA)
where:
Base-Base interactions energy: -879.994
where: short stacking energy: -352.790
Base-Backbone interact. energy: -0.107
local terms energy: -360.617934
where:
bonds (distance) C4'-P energy: -64.474
bonds (distance) P-C4' energy: -62.367
flat angles C4'-P-C4' energy: -75.830
flat angles P-C4'-P energy: -54.904
tors. eta vs tors. theta energy: -103.043
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: 4, replica: 1
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -1185.555464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.555464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.185895 (E_RNA)
where:
Base-Base interactions energy: -837.957
where: short stacking energy: -342.195
Base-Backbone interact. energy: -0.043
local terms energy: -348.186760
where:
bonds (distance) C4'-P energy: -65.638
bonds (distance) P-C4' energy: -65.054
flat angles C4'-P-C4' energy: -67.412
flat angles P-C4'-P energy: -50.691
tors. eta vs tors. theta energy: -99.393
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: 5, replica: 6
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -1127.213072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.213072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.676612 (E_RNA)
where:
Base-Base interactions energy: -784.417
where: short stacking energy: -335.919
Base-Backbone interact. energy: -0.114
local terms energy: -343.145836
where:
bonds (distance) C4'-P energy: -63.222
bonds (distance) P-C4' energy: -59.949
flat angles C4'-P-C4' energy: -73.350
flat angles P-C4'-P energy: -55.475
tors. eta vs tors. theta energy: -91.150
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: 7
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -1060.777580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.777580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.520866 (E_RNA)
where:
Base-Base interactions energy: -752.307
where: short stacking energy: -317.221
Base-Backbone interact. energy: -2.283
local terms energy: -307.931114
where:
bonds (distance) C4'-P energy: -57.723
bonds (distance) P-C4' energy: -55.878
flat angles C4'-P-C4' energy: -63.673
flat angles P-C4'-P energy: -49.940
tors. eta vs tors. theta energy: -80.718
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -1084.026089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.026089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.336271 (E_RNA)
where:
Base-Base interactions energy: -770.735
where: short stacking energy: -318.885
Base-Backbone interact. energy: -0.478
local terms energy: -314.123362
where:
bonds (distance) C4'-P energy: -46.239
bonds (distance) P-C4' energy: -62.286
flat angles C4'-P-C4' energy: -72.324
flat angles P-C4'-P energy: -51.711
tors. eta vs tors. theta energy: -81.564
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -1033.157781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.157781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.953832 (E_RNA)
where:
Base-Base interactions energy: -757.184
where: short stacking energy: -311.928
Base-Backbone interact. energy: 2.878
local terms energy: -279.648358
where:
bonds (distance) C4'-P energy: -38.235
bonds (distance) P-C4' energy: -53.436
flat angles C4'-P-C4' energy: -71.203
flat angles P-C4'-P energy: -41.740
tors. eta vs tors. theta energy: -75.035
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -962.581043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.581043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.243992 (E_RNA)
where:
Base-Base interactions energy: -662.954
where: short stacking energy: -275.305
Base-Backbone interact. energy: -1.767
local terms energy: -299.522853
where:
bonds (distance) C4'-P energy: -58.315
bonds (distance) P-C4' energy: -61.276
flat angles C4'-P-C4' energy: -73.929
flat angles P-C4'-P energy: -32.923
tors. eta vs tors. theta energy: -73.080
Dist. restrs. and SS energy: 1.663 (S_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: 269
Temperature: 1.350000
Total energy: -916.759270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.759270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.730330 (E_RNA)
where:
Base-Base interactions energy: -647.146
where: short stacking energy: -262.823
Base-Backbone interact. energy: 1.143
local terms energy: -273.726618
where:
bonds (distance) C4'-P energy: -47.241
bonds (distance) P-C4' energy: -62.774
flat angles C4'-P-C4' energy: -63.440
flat angles P-C4'-P energy: -26.200
tors. eta vs tors. theta energy: -74.071
Dist. restrs. and SS energy: 2.971 (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: 10
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1348.204724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.204724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.342513 (E_RNA)
where:
Base-Base interactions energy: -964.931
where: short stacking energy: -385.263
Base-Backbone interact. energy: -3.966
local terms energy: -379.445310
where:
bonds (distance) C4'-P energy: -62.146
bonds (distance) P-C4' energy: -75.119
flat angles C4'-P-C4' energy: -74.835
flat angles P-C4'-P energy: -57.298
tors. eta vs tors. theta energy: -110.048
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: 9
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -1311.630268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.630268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.268160 (E_RNA)
where:
Base-Base interactions energy: -944.381
where: short stacking energy: -386.731
Base-Backbone interact. energy: -2.237
local terms energy: -365.650516
where:
bonds (distance) C4'-P energy: -59.303
bonds (distance) P-C4' energy: -63.528
flat angles C4'-P-C4' energy: -72.320
flat angles P-C4'-P energy: -51.708
tors. eta vs tors. theta energy: -118.791
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: 3, replica: 5
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -1248.589932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.589932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.089171 (E_RNA)
where:
Base-Base interactions energy: -878.246
where: short stacking energy: -357.228
Base-Backbone interact. energy: -0.298
local terms energy: -371.544626
where:
bonds (distance) C4'-P energy: -75.421
bonds (distance) P-C4' energy: -69.740
flat angles C4'-P-C4' energy: -76.648
flat angles P-C4'-P energy: -50.880
tors. eta vs tors. theta energy: -98.855
Dist. restrs. and SS energy: 1.499 (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: 1
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -1188.465498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.465498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.769286 (E_RNA)
where:
Base-Base interactions energy: -837.161
where: short stacking energy: -361.965
Base-Backbone interact. energy: -0.974
local terms energy: -350.634370
where:
bonds (distance) C4'-P energy: -59.773
bonds (distance) P-C4' energy: -69.760
flat angles C4'-P-C4' energy: -69.943
flat angles P-C4'-P energy: -46.397
tors. eta vs tors. theta energy: -104.760
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -1120.667871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.667871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.747155 (E_RNA)
where:
Base-Base interactions energy: -801.638
where: short stacking energy: -340.621
Base-Backbone interact. energy: -0.485
local terms energy: -319.624018
where:
bonds (distance) C4'-P energy: -62.165
bonds (distance) P-C4' energy: -53.794
flat angles C4'-P-C4' energy: -59.732
flat angles P-C4'-P energy: -43.753
tors. eta vs tors. theta energy: -100.180
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -1082.398461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.398461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.554309 (E_RNA)
where:
Base-Base interactions energy: -740.973
where: short stacking energy: -298.797
Base-Backbone interact. energy: -0.769
local terms energy: -343.483785
where:
bonds (distance) C4'-P energy: -66.908
bonds (distance) P-C4' energy: -66.292
flat angles C4'-P-C4' energy: -68.893
flat angles P-C4'-P energy: -55.478
tors. eta vs tors. theta energy: -85.912
Dist. restrs. and SS energy: 1.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -1098.010473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.010473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.105238 (E_RNA)
where:
Base-Base interactions energy: -769.371
where: short stacking energy: -315.778
Base-Backbone interact. energy: -0.542
local terms energy: -329.192520
where:
bonds (distance) C4'-P energy: -61.045
bonds (distance) P-C4' energy: -55.777
flat angles C4'-P-C4' energy: -67.148
flat angles P-C4'-P energy: -49.463
tors. eta vs tors. theta energy: -95.759
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: 8, replica: 2
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -1012.343974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.343974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.603143 (E_RNA)
where:
Base-Base interactions energy: -730.625
where: short stacking energy: -286.929
Base-Backbone interact. energy: -1.742
local terms energy: -281.235892
where:
bonds (distance) C4'-P energy: -55.562
bonds (distance) P-C4' energy: -48.696
flat angles C4'-P-C4' energy: -70.250
flat angles P-C4'-P energy: -37.516
tors. eta vs tors. theta energy: -69.213
Dist. restrs. and SS energy: 1.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -962.074916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.074916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.010862 (E_RNA)
where:
Base-Base interactions energy: -666.833
where: short stacking energy: -257.048
Base-Backbone interact. energy: -1.654
local terms energy: -295.523865
where:
bonds (distance) C4'-P energy: -49.712
bonds (distance) P-C4' energy: -64.088
flat angles C4'-P-C4' energy: -63.228
flat angles P-C4'-P energy: -50.649
tors. eta vs tors. theta energy: -67.847
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: 4
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -897.259727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.259727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.269695 (E_RNA)
where:
Base-Base interactions energy: -634.078
where: short stacking energy: -259.972
Base-Backbone interact. energy: -0.240
local terms energy: -264.950757
where:
bonds (distance) C4'-P energy: -40.742
bonds (distance) P-C4' energy: -71.408
flat angles C4'-P-C4' energy: -46.719
flat angles P-C4'-P energy: -38.159
tors. eta vs tors. theta energy: -67.924
Dist. restrs. and SS energy: 2.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1349.484555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.484555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.781409 (E_RNA)
where:
Base-Base interactions energy: -983.229
where: short stacking energy: -386.752
Base-Backbone interact. energy: -1.816
local terms energy: -364.736520
where:
bonds (distance) C4'-P energy: -59.159
bonds (distance) P-C4' energy: -64.768
flat angles C4'-P-C4' energy: -73.802
flat angles P-C4'-P energy: -57.857
tors. eta vs tors. theta energy: -109.150
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -1290.818780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.818780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.835796 (E_RNA)
where:
Base-Base interactions energy: -924.714
where: short stacking energy: -383.778
Base-Backbone interact. energy: -0.910
local terms energy: -366.211163
where:
bonds (distance) C4'-P energy: -44.964
bonds (distance) P-C4' energy: -70.197
flat angles C4'-P-C4' energy: -80.713
flat angles P-C4'-P energy: -54.296
tors. eta vs tors. theta energy: -116.040
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: 271
Temperature: 1.000000
Total energy: -1258.015918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.015918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.916311 (E_RNA)
where:
Base-Base interactions energy: -890.479
where: short stacking energy: -357.441
Base-Backbone interact. energy: -0.899
local terms energy: -367.538482
where:
bonds (distance) C4'-P energy: -70.331
bonds (distance) P-C4' energy: -63.146
flat angles C4'-P-C4' energy: -71.728
flat angles P-C4'-P energy: -56.161
tors. eta vs tors. theta energy: -106.173
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: 4, replica: 6
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -1130.844192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.844192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.118496 (E_RNA)
where:
Base-Base interactions energy: -794.916
where: short stacking energy: -339.744
Base-Backbone interact. energy: -0.473
local terms energy: -335.728841
where:
bonds (distance) C4'-P energy: -64.644
bonds (distance) P-C4' energy: -69.184
flat angles C4'-P-C4' energy: -59.343
flat angles P-C4'-P energy: -48.022
tors. eta vs tors. theta energy: -94.535
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: 1
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -1144.165015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.165015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.118074 (E_RNA)
where:
Base-Base interactions energy: -806.286
where: short stacking energy: -339.641
Base-Backbone interact. energy: -0.647
local terms energy: -338.185159
where:
bonds (distance) C4'-P energy: -51.470
bonds (distance) P-C4' energy: -62.801
flat angles C4'-P-C4' energy: -81.705
flat angles P-C4'-P energy: -45.635
tors. eta vs tors. theta energy: -96.574
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: 8
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -1100.827766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.827766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.674003 (E_RNA)
where:
Base-Base interactions energy: -789.707
where: short stacking energy: -312.872
Base-Backbone interact. energy: -0.314
local terms energy: -311.653097
where:
bonds (distance) C4'-P energy: -48.046
bonds (distance) P-C4' energy: -66.867
flat angles C4'-P-C4' energy: -74.463
flat angles P-C4'-P energy: -43.164
tors. eta vs tors. theta energy: -79.113
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: 7, replica: 7
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -1083.934373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.934373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.458991 (E_RNA)
where:
Base-Base interactions energy: -762.961
where: short stacking energy: -324.136
Base-Backbone interact. energy: -0.407
local terms energy: -321.091171
where:
bonds (distance) C4'-P energy: -54.648
bonds (distance) P-C4' energy: -58.579
flat angles C4'-P-C4' energy: -64.995
flat angles P-C4'-P energy: -49.430
tors. eta vs tors. theta energy: -93.439
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: 8, replica: 2
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -1021.938589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.938589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.852208 (E_RNA)
where:
Base-Base interactions energy: -726.464
where: short stacking energy: -298.117
Base-Backbone interact. energy: -1.512
local terms energy: -294.875779
where:
bonds (distance) C4'-P energy: -49.789
bonds (distance) P-C4' energy: -62.187
flat angles C4'-P-C4' energy: -52.687
flat angles P-C4'-P energy: -54.219
tors. eta vs tors. theta energy: -75.994
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: 9, replica: 3
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -981.909167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.909167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.786711 (E_RNA)
where:
Base-Base interactions energy: -703.049
where: short stacking energy: -285.906
Base-Backbone interact. energy: -1.512
local terms energy: -278.225696
where:
bonds (distance) C4'-P energy: -38.114
bonds (distance) P-C4' energy: -58.173
flat angles C4'-P-C4' energy: -70.108
flat angles P-C4'-P energy: -35.990
tors. eta vs tors. theta energy: -75.841
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: 10, replica: 4
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -896.239767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.239767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.935043 (E_RNA)
where:
Base-Base interactions energy: -629.621
where: short stacking energy: -258.346
Base-Backbone interact. energy: -0.583
local terms energy: -272.731337
where:
bonds (distance) C4'-P energy: -47.655
bonds (distance) P-C4' energy: -59.118
flat angles C4'-P-C4' energy: -48.704
flat angles P-C4'-P energy: -47.841
tors. eta vs tors. theta energy: -69.414
Dist. restrs. and SS energy: 6.695 (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: 10
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -1352.321440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.321440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.820804 (E_RNA)
where:
Base-Base interactions energy: -963.012
where: short stacking energy: -393.714
Base-Backbone interact. energy: -1.976
local terms energy: -387.832435
where:
bonds (distance) C4'-P energy: -61.354
bonds (distance) P-C4' energy: -68.539
flat angles C4'-P-C4' energy: -81.823
flat angles P-C4'-P energy: -63.537
tors. eta vs tors. theta energy: -112.581
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: 2, replica: 9
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -1313.526375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.526375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.251980 (E_RNA)
where:
Base-Base interactions energy: -921.606
where: short stacking energy: -383.155
Base-Backbone interact. energy: -1.386
local terms energy: -391.259485
where:
bonds (distance) C4'-P energy: -64.625
bonds (distance) P-C4' energy: -70.338
flat angles C4'-P-C4' energy: -77.573
flat angles P-C4'-P energy: -64.266
tors. eta vs tors. theta energy: -114.457
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: 3, replica: 6
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -1197.002916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.002916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.390559 (E_RNA)
where:
Base-Base interactions energy: -855.486
where: short stacking energy: -374.460
Base-Backbone interact. energy: 0.800
local terms energy: -342.704822
where:
bonds (distance) C4'-P energy: -60.427
bonds (distance) P-C4' energy: -58.670
flat angles C4'-P-C4' energy: -70.687
flat angles P-C4'-P energy: -52.474
tors. eta vs tors. theta energy: -100.447
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: 272
Temperature: 1.050000
Total energy: -1222.787326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.787326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.772618 (E_RNA)
where:
Base-Base interactions energy: -864.392
where: short stacking energy: -359.625
Base-Backbone interact. energy: -0.957
local terms energy: -358.423648
where:
bonds (distance) C4'-P energy: -67.302
bonds (distance) P-C4' energy: -64.360
flat angles C4'-P-C4' energy: -78.217
flat angles P-C4'-P energy: -49.218
tors. eta vs tors. theta energy: -99.325
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: 5, replica: 1
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -1161.285926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.285926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.092774 (E_RNA)
where:
Base-Base interactions energy: -815.823
where: short stacking energy: -325.578
Base-Backbone interact. energy: -0.400
local terms energy: -346.869306
where:
bonds (distance) C4'-P energy: -60.110
bonds (distance) P-C4' energy: -70.981
flat angles C4'-P-C4' energy: -80.362
flat angles P-C4'-P energy: -40.910
tors. eta vs tors. theta energy: -94.506
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -1078.211310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.211310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.082672 (E_RNA)
where:
Base-Base interactions energy: -767.927
where: short stacking energy: -301.089
Base-Backbone interact. energy: 1.254
local terms energy: -312.409846
where:
bonds (distance) C4'-P energy: -52.739
bonds (distance) P-C4' energy: -57.343
flat angles C4'-P-C4' energy: -65.580
flat angles P-C4'-P energy: -50.216
tors. eta vs tors. theta energy: -86.532
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: 7
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -1089.097017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.097017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.222759 (E_RNA)
where:
Base-Base interactions energy: -773.959
where: short stacking energy: -315.683
Base-Backbone interact. energy: -0.442
local terms energy: -315.821764
where:
bonds (distance) C4'-P energy: -49.531
bonds (distance) P-C4' energy: -58.793
flat angles C4'-P-C4' energy: -71.523
flat angles P-C4'-P energy: -45.548
tors. eta vs tors. theta energy: -90.427
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: 8, replica: 2
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -1016.916817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.916817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.834068 (E_RNA)
where:
Base-Base interactions energy: -718.886
where: short stacking energy: -292.494
Base-Backbone interact. energy: -0.072
local terms energy: -298.876282
where:
bonds (distance) C4'-P energy: -53.732
bonds (distance) P-C4' energy: -64.888
flat angles C4'-P-C4' energy: -70.211
flat angles P-C4'-P energy: -33.260
tors. eta vs tors. theta energy: -76.785
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: 3
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -1016.206114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.206114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.393636 (E_RNA)
where:
Base-Base interactions energy: -724.613
where: short stacking energy: -291.695
Base-Backbone interact. energy: -0.584
local terms energy: -292.196558
where:
bonds (distance) C4'-P energy: -54.477
bonds (distance) P-C4' energy: -53.459
flat angles C4'-P-C4' energy: -69.491
flat angles P-C4'-P energy: -38.905
tors. eta vs tors. theta energy: -75.865
Dist. restrs. and SS energy: 1.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -902.471292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.471292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.899224 (E_RNA)
where:
Base-Base interactions energy: -660.990
where: short stacking energy: -266.416
Base-Backbone interact. energy: 2.234
local terms energy: -247.143331
where:
bonds (distance) C4'-P energy: -47.163
bonds (distance) P-C4' energy: -47.320
flat angles C4'-P-C4' energy: -45.644
flat angles P-C4'-P energy: -50.102
tors. eta vs tors. theta energy: -56.914
Dist. restrs. and SS energy: 3.428 (S_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: 273
Temperature: 0.900000
Total energy: -1340.734166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.734166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.517652 (E_RNA)
where:
Base-Base interactions energy: -969.747
where: short stacking energy: -378.884
Base-Backbone interact. energy: -2.366
local terms energy: -369.405249
where:
bonds (distance) C4'-P energy: -59.992
bonds (distance) P-C4' energy: -65.753
flat angles C4'-P-C4' energy: -83.231
flat angles P-C4'-P energy: -53.710
tors. eta vs tors. theta energy: -106.720
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -1330.036505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.036505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.427600 (E_RNA)
where:
Base-Base interactions energy: -943.496
where: short stacking energy: -382.812
Base-Backbone interact. energy: -2.116
local terms energy: -384.815754
where:
bonds (distance) C4'-P energy: -71.221
bonds (distance) P-C4' energy: -63.915
flat angles C4'-P-C4' energy: -79.461
flat angles P-C4'-P energy: -53.124
tors. eta vs tors. theta energy: -117.095
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -1209.598450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.598450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.550848 (E_RNA)
where:
Base-Base interactions energy: -877.505
where: short stacking energy: -355.597
Base-Backbone interact. energy: -0.718
local terms energy: -332.327786
where:
bonds (distance) C4'-P energy: -60.266
bonds (distance) P-C4' energy: -58.860
flat angles C4'-P-C4' energy: -69.909
flat angles P-C4'-P energy: -52.223
tors. eta vs tors. theta energy: -91.071
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: 4, replica: 5
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -1203.749000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.749000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.575322 (E_RNA)
where:
Base-Base interactions energy: -843.948
where: short stacking energy: -343.434
Base-Backbone interact. energy: -0.420
local terms energy: -360.206699
where:
bonds (distance) C4'-P energy: -61.701
bonds (distance) P-C4' energy: -72.723
flat angles C4'-P-C4' energy: -76.402
flat angles P-C4'-P energy: -49.009
tors. eta vs tors. theta energy: -100.372
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: 5, replica: 1
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -1153.291557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.291557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.370338 (E_RNA)
where:
Base-Base interactions energy: -813.051
where: short stacking energy: -344.232
Base-Backbone interact. energy: -0.503
local terms energy: -340.816813
where:
bonds (distance) C4'-P energy: -47.404
bonds (distance) P-C4' energy: -64.568
flat angles C4'-P-C4' energy: -78.098
flat angles P-C4'-P energy: -45.205
tors. eta vs tors. theta energy: -105.542
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -1135.072169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.072169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.247632 (E_RNA)
where:
Base-Base interactions energy: -798.274
where: short stacking energy: -344.725
Base-Backbone interact. energy: 0.222
local terms energy: -338.195189
where:
bonds (distance) C4'-P energy: -61.891
bonds (distance) P-C4' energy: -66.597
flat angles C4'-P-C4' energy: -69.303
flat angles P-C4'-P energy: -42.670
tors. eta vs tors. theta energy: -97.735
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: 7, replica: 8
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -1064.353163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.353163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.188291 (E_RNA)
where:
Base-Base interactions energy: -746.915
where: short stacking energy: -321.241
Base-Backbone interact. energy: -1.092
local terms energy: -317.181122
where:
bonds (distance) C4'-P energy: -42.213
bonds (distance) P-C4' energy: -63.013
flat angles C4'-P-C4' energy: -72.047
flat angles P-C4'-P energy: -43.742
tors. eta vs tors. theta energy: -96.165
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: 8, replica: 2
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -1025.518810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.518810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.380992 (E_RNA)
where:
Base-Base interactions energy: -718.848
where: short stacking energy: -279.476
Base-Backbone interact. energy: -0.595
local terms energy: -306.937858
where:
bonds (distance) C4'-P energy: -64.959
bonds (distance) P-C4' energy: -65.081
flat angles C4'-P-C4' energy: -65.602
flat angles P-C4'-P energy: -36.387
tors. eta vs tors. theta energy: -74.909
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: 9, replica: 3
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -1018.088407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.088407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.503649 (E_RNA)
where:
Base-Base interactions energy: -728.791
where: short stacking energy: -299.069
Base-Backbone interact. energy: 3.850
local terms energy: -295.562263
where:
bonds (distance) C4'-P energy: -49.384
bonds (distance) P-C4' energy: -55.786
flat angles C4'-P-C4' energy: -67.363
flat angles P-C4'-P energy: -37.935
tors. eta vs tors. theta energy: -85.094
Dist. restrs. and SS energy: 2.415 (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: 4
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -896.434973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.434973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.043489 (E_RNA)
where:
Base-Base interactions energy: -647.296
where: short stacking energy: -258.726
Base-Backbone interact. energy: -1.228
local terms energy: -250.519892
where:
bonds (distance) C4'-P energy: -42.168
bonds (distance) P-C4' energy: -49.339
flat angles C4'-P-C4' energy: -68.201
flat angles P-C4'-P energy: -25.268
tors. eta vs tors. theta energy: -65.543
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: 1, replica: 9
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -1345.660126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.660126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.121573 (E_RNA)
where:
Base-Base interactions energy: -948.587
where: short stacking energy: -378.478
Base-Backbone interact. energy: -2.640
local terms energy: -394.894406
where:
bonds (distance) C4'-P energy: -72.090
bonds (distance) P-C4' energy: -70.831
flat angles C4'-P-C4' energy: -77.611
flat angles P-C4'-P energy: -60.452
tors. eta vs tors. theta energy: -113.909
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: 2, replica: 10
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -1321.596458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.596458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.734554 (E_RNA)
where:
Base-Base interactions energy: -951.778
where: short stacking energy: -364.278
Base-Backbone interact. energy: -2.628
local terms energy: -368.329393
where:
bonds (distance) C4'-P energy: -65.792
bonds (distance) P-C4' energy: -65.887
flat angles C4'-P-C4' energy: -73.423
flat angles P-C4'-P energy: -52.872
tors. eta vs tors. theta energy: -110.355
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: 3, replica: 6
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -1205.314800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.314800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.720722 (E_RNA)
where:
Base-Base interactions energy: -860.494
where: short stacking energy: -348.227
Base-Backbone interact. energy: -1.501
local terms energy: -344.725880
where:
bonds (distance) C4'-P energy: -63.292
bonds (distance) P-C4' energy: -62.642
flat angles C4'-P-C4' energy: -73.656
flat angles P-C4'-P energy: -47.409
tors. eta vs tors. theta energy: -97.727
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: 4, replica: 5
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -1183.128683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.128683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.333136 (E_RNA)
where:
Base-Base interactions energy: -848.535
where: short stacking energy: -347.831
Base-Backbone interact. energy: -1.082
local terms energy: -333.716493
where:
bonds (distance) C4'-P energy: -63.563
bonds (distance) P-C4' energy: -42.285
flat angles C4'-P-C4' energy: -77.258
flat angles P-C4'-P energy: -49.038
tors. eta vs tors. theta energy: -101.572
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -1146.108787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.108787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.064465 (E_RNA)
where:
Base-Base interactions energy: -807.249
where: short stacking energy: -341.143
Base-Backbone interact. energy: 0.440
local terms energy: -340.256334
where:
bonds (distance) C4'-P energy: -64.174
bonds (distance) P-C4' energy: -60.302
flat angles C4'-P-C4' energy: -75.320
flat angles P-C4'-P energy: -47.471
tors. eta vs tors. theta energy: -92.988
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: 6, replica: 7
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -1106.873220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.873220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.667180 (E_RNA)
where:
Base-Base interactions energy: -787.657
where: short stacking energy: -324.983
Base-Backbone interact. energy: -1.042
local terms energy: -319.968120
where:
bonds (distance) C4'-P energy: -56.549
bonds (distance) P-C4' energy: -47.690
flat angles C4'-P-C4' energy: -74.711
flat angles P-C4'-P energy: -51.716
tors. eta vs tors. theta energy: -89.302
Dist. restrs. and SS energy: 1.794 (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: 8
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -1079.545568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.545568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.409973 (E_RNA)
where:
Base-Base interactions energy: -759.556
where: short stacking energy: -328.064
Base-Backbone interact. energy: 0.448
local terms energy: -321.302192
where:
bonds (distance) C4'-P energy: -46.869
bonds (distance) P-C4' energy: -58.504
flat angles C4'-P-C4' energy: -76.726
flat angles P-C4'-P energy: -51.475
tors. eta vs tors. theta energy: -87.728
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: 8, replica: 2
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -1069.733594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.733594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.721090 (E_RNA)
where:
Base-Base interactions energy: -755.789
where: short stacking energy: -309.288
Base-Backbone interact. energy: -2.975
local terms energy: -311.957869
where:
bonds (distance) C4'-P energy: -60.569
bonds (distance) P-C4' energy: -65.142
flat angles C4'-P-C4' energy: -68.409
flat angles P-C4'-P energy: -41.565
tors. eta vs tors. theta energy: -76.272
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: 9, replica: 3
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -958.961879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.961879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.870414 (E_RNA)
where:
Base-Base interactions energy: -670.622
where: short stacking energy: -259.529
Base-Backbone interact. energy: 2.823
local terms energy: -294.071596
where:
bonds (distance) C4'-P energy: -69.047
bonds (distance) P-C4' energy: -51.215
flat angles C4'-P-C4' energy: -54.122
flat angles P-C4'-P energy: -42.993
tors. eta vs tors. theta energy: -76.694
Dist. restrs. and SS energy: 2.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -932.462891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.462891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.916482 (E_RNA)
where:
Base-Base interactions energy: -665.691
where: short stacking energy: -269.371
Base-Backbone interact. energy: -0.262
local terms energy: -268.962609
where:
bonds (distance) C4'-P energy: -53.295
bonds (distance) P-C4' energy: -54.625
flat angles C4'-P-C4' energy: -50.250
flat angles P-C4'-P energy: -40.927
tors. eta vs tors. theta energy: -69.867
Dist. restrs. and SS energy: 2.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -1352.831255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.831255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.469872 (E_RNA)
where:
Base-Base interactions energy: -966.300
where: short stacking energy: -388.913
Base-Backbone interact. energy: -3.634
local terms energy: -383.534885
where:
bonds (distance) C4'-P energy: -64.426
bonds (distance) P-C4' energy: -67.539
flat angles C4'-P-C4' energy: -77.148
flat angles P-C4'-P energy: -59.662
tors. eta vs tors. theta energy: -114.760
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: 2, replica: 10
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -1309.430220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.430220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.195384 (E_RNA)
where:
Base-Base interactions energy: -938.296
where: short stacking energy: -369.842
Base-Backbone interact. energy: -1.922
local terms energy: -369.977254
where:
bonds (distance) C4'-P energy: -73.855
bonds (distance) P-C4' energy: -63.967
flat angles C4'-P-C4' energy: -81.815
flat angles P-C4'-P energy: -48.502
tors. eta vs tors. theta energy: -101.838
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: 3, replica: 6
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -1196.080639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.080639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.425064 (E_RNA)
where:
Base-Base interactions energy: -873.834
where: short stacking energy: -349.809
Base-Backbone interact. energy: -0.117
local terms energy: -323.473884
where:
bonds (distance) C4'-P energy: -48.305
bonds (distance) P-C4' energy: -52.630
flat angles C4'-P-C4' energy: -71.488
flat angles P-C4'-P energy: -55.749
tors. eta vs tors. theta energy: -95.302
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: 4, replica: 5
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -1193.236846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.236846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.392291 (E_RNA)
where:
Base-Base interactions energy: -842.141
where: short stacking energy: -335.810
Base-Backbone interact. energy: -0.151
local terms energy: -352.099961
where:
bonds (distance) C4'-P energy: -56.988
bonds (distance) P-C4' energy: -64.739
flat angles C4'-P-C4' energy: -70.777
flat angles P-C4'-P energy: -60.424
tors. eta vs tors. theta energy: -99.172
Dist. restrs. and SS energy: 1.155 (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: 1
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -1120.013038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.013038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.535933 (E_RNA)
where:
Base-Base interactions energy: -808.472
where: short stacking energy: -336.968
Base-Backbone interact. energy: -0.506
local terms energy: -311.558121
where:
bonds (distance) C4'-P energy: -56.984
bonds (distance) P-C4' energy: -55.375
flat angles C4'-P-C4' energy: -66.984
flat angles P-C4'-P energy: -36.306
tors. eta vs tors. theta energy: -95.909
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: 6, replica: 7
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -1123.534966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.534966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.922796 (E_RNA)
where:
Base-Base interactions energy: -786.005
where: short stacking energy: -335.133
Base-Backbone interact. energy: 0.766
local terms energy: -340.684043
where:
bonds (distance) C4'-P energy: -53.628
bonds (distance) P-C4' energy: -70.542
flat angles C4'-P-C4' energy: -74.541
flat angles P-C4'-P energy: -43.683
tors. eta vs tors. theta energy: -98.290
Dist. restrs. and SS energy: 2.388 (S_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: 275
Temperature: 1.200000
Total energy: -1063.960385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.960385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.168593 (E_RNA)
where:
Base-Base interactions energy: -761.248
where: short stacking energy: -294.310
Base-Backbone interact. energy: -2.121
local terms energy: -301.799071
where:
bonds (distance) C4'-P energy: -68.026
bonds (distance) P-C4' energy: -53.651
flat angles C4'-P-C4' energy: -57.550
flat angles P-C4'-P energy: -50.453
tors. eta vs tors. theta energy: -72.120
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -1023.006020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.006020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.813320 (E_RNA)
where:
Base-Base interactions energy: -733.218
where: short stacking energy: -277.463
Base-Backbone interact. energy: -0.865
local terms energy: -289.730732
where:
bonds (distance) C4'-P energy: -47.120
bonds (distance) P-C4' energy: -65.180
flat angles C4'-P-C4' energy: -65.063
flat angles P-C4'-P energy: -40.941
tors. eta vs tors. theta energy: -71.426
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: 3
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -946.297989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.297989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.219357 (E_RNA)
where:
Base-Base interactions energy: -661.794
where: short stacking energy: -276.448
Base-Backbone interact. energy: -1.257
local terms energy: -288.167707
where:
bonds (distance) C4'-P energy: -55.682
bonds (distance) P-C4' energy: -52.255
flat angles C4'-P-C4' energy: -61.776
flat angles P-C4'-P energy: -41.068
tors. eta vs tors. theta energy: -77.387
Dist. restrs. and SS energy: 4.921 (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: 4
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -952.560529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.560529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.480605 (E_RNA)
where:
Base-Base interactions energy: -677.615
where: short stacking energy: -282.855
Base-Backbone interact. energy: 0.818
local terms energy: -277.683534
where:
bonds (distance) C4'-P energy: -46.561
bonds (distance) P-C4' energy: -55.124
flat angles C4'-P-C4' energy: -63.066
flat angles P-C4'-P energy: -46.861
tors. eta vs tors. theta energy: -66.072
Dist. restrs. and SS energy: 1.920 (S_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: 276
Temperature: 0.900000
Total energy: -1345.684593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.684593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.463365 (E_RNA)
where:
Base-Base interactions energy: -959.402
where: short stacking energy: -385.969
Base-Backbone interact. energy: -1.945
local terms energy: -385.116504
where:
bonds (distance) C4'-P energy: -71.159
bonds (distance) P-C4' energy: -67.575
flat angles C4'-P-C4' energy: -78.757
flat angles P-C4'-P energy: -54.954
tors. eta vs tors. theta energy: -112.671
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: 2, replica: 10
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -1327.299392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.299392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.774445 (E_RNA)
where:
Base-Base interactions energy: -946.972
where: short stacking energy: -370.681
Base-Backbone interact. energy: -1.191
local terms energy: -379.611359
where:
bonds (distance) C4'-P energy: -65.466
bonds (distance) P-C4' energy: -75.697
flat angles C4'-P-C4' energy: -73.513
flat angles P-C4'-P energy: -55.433
tors. eta vs tors. theta energy: -109.502
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -1229.481257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.481257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.037392 (E_RNA)
where:
Base-Base interactions energy: -875.989
where: short stacking energy: -368.729
Base-Backbone interact. energy: -2.229
local terms energy: -351.819321
where:
bonds (distance) C4'-P energy: -63.785
bonds (distance) P-C4' energy: -59.689
flat angles C4'-P-C4' energy: -74.323
flat angles P-C4'-P energy: -45.886
tors. eta vs tors. theta energy: -108.136
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -1208.655986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.655986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.513009 (E_RNA)
where:
Base-Base interactions energy: -857.408
where: short stacking energy: -362.323
Base-Backbone interact. energy: -1.040
local terms energy: -352.065903
where:
bonds (distance) C4'-P energy: -66.291
bonds (distance) P-C4' energy: -59.761
flat angles C4'-P-C4' energy: -78.969
flat angles P-C4'-P energy: -40.849
tors. eta vs tors. theta energy: -106.196
Dist. restrs. and SS energy: 1.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -1144.428686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.428686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.525445 (E_RNA)
where:
Base-Base interactions energy: -823.868
where: short stacking energy: -340.251
Base-Backbone interact. energy: -0.744
local terms energy: -320.913345
where:
bonds (distance) C4'-P energy: -58.395
bonds (distance) P-C4' energy: -58.287
flat angles C4'-P-C4' energy: -69.545
flat angles P-C4'-P energy: -41.741
tors. eta vs tors. theta energy: -92.945
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: 6, replica: 1
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -1117.063474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.063474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.061234 (E_RNA)
where:
Base-Base interactions energy: -780.571
where: short stacking energy: -325.499
Base-Backbone interact. energy: -0.234
local terms energy: -337.256380
where:
bonds (distance) C4'-P energy: -60.334
bonds (distance) P-C4' energy: -68.352
flat angles C4'-P-C4' energy: -70.737
flat angles P-C4'-P energy: -44.666
tors. eta vs tors. theta energy: -93.167
Dist. restrs. and SS energy: 0.998 (S_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: -1081.714827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.714827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.063917 (E_RNA)
where:
Base-Base interactions energy: -754.920
where: short stacking energy: -304.345
Base-Backbone interact. energy: -1.386
local terms energy: -326.757836
where:
bonds (distance) C4'-P energy: -55.895
bonds (distance) P-C4' energy: -63.347
flat angles C4'-P-C4' energy: -76.705
flat angles P-C4'-P energy: -47.685
tors. eta vs tors. theta energy: -83.126
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -1023.396645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.396645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.057766 (E_RNA)
where:
Base-Base interactions energy: -745.941
where: short stacking energy: -282.183
Base-Backbone interact. energy: 1.188
local terms energy: -280.303961
where:
bonds (distance) C4'-P energy: -39.770
bonds (distance) P-C4' energy: -58.274
flat angles C4'-P-C4' energy: -58.704
flat angles P-C4'-P energy: -52.053
tors. eta vs tors. theta energy: -71.502
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -952.246254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.246254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.951312 (E_RNA)
where:
Base-Base interactions energy: -686.654
where: short stacking energy: -270.440
Base-Backbone interact. energy: 2.149
local terms energy: -269.445984
where:
bonds (distance) C4'-P energy: -58.831
bonds (distance) P-C4' energy: -53.387
flat angles C4'-P-C4' energy: -63.263
flat angles P-C4'-P energy: -25.661
tors. eta vs tors. theta energy: -68.303
Dist. restrs. and SS energy: 1.705 (S_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: 276
Temperature: 1.350000
Total energy: -949.966943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.966943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.032916 (E_RNA)
where:
Base-Base interactions energy: -667.005
where: short stacking energy: -265.652
Base-Backbone interact. energy: -1.693
local terms energy: -282.334827
where:
bonds (distance) C4'-P energy: -66.589
bonds (distance) P-C4' energy: -47.229
flat angles C4'-P-C4' energy: -65.666
flat angles P-C4'-P energy: -33.827
tors. eta vs tors. theta energy: -69.023
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: 9
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1353.723614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.723614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.256021 (E_RNA)
where:
Base-Base interactions energy: -970.135
where: short stacking energy: -403.920
Base-Backbone interact. energy: 0.229
local terms energy: -384.349722
where:
bonds (distance) C4'-P energy: -68.558
bonds (distance) P-C4' energy: -68.774
flat angles C4'-P-C4' energy: -78.289
flat angles P-C4'-P energy: -51.983
tors. eta vs tors. theta energy: -116.745
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: 2, replica: 10
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -1300.629531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.629531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.256304 (E_RNA)
where:
Base-Base interactions energy: -944.596
where: short stacking energy: -373.320
Base-Backbone interact. energy: 2.772
local terms energy: -359.432703
where:
bonds (distance) C4'-P energy: -60.426
bonds (distance) P-C4' energy: -66.197
flat angles C4'-P-C4' energy: -77.543
flat angles P-C4'-P energy: -49.360
tors. eta vs tors. theta energy: -105.906
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: 3, replica: 6
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -1215.371546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.371546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.859492 (E_RNA)
where:
Base-Base interactions energy: -857.238
where: short stacking energy: -350.127
Base-Backbone interact. energy: -1.434
local terms energy: -358.187927
where:
bonds (distance) C4'-P energy: -66.742
bonds (distance) P-C4' energy: -67.091
flat angles C4'-P-C4' energy: -73.644
flat angles P-C4'-P energy: -51.492
tors. eta vs tors. theta energy: -99.219
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -1193.335092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.335092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.920310 (E_RNA)
where:
Base-Base interactions energy: -843.702
where: short stacking energy: -337.098
Base-Backbone interact. energy: -0.936
local terms energy: -349.282162
where:
bonds (distance) C4'-P energy: -66.292
bonds (distance) P-C4' energy: -56.162
flat angles C4'-P-C4' energy: -76.150
flat angles P-C4'-P energy: -55.640
tors. eta vs tors. theta energy: -95.038
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: 277
Temperature: 1.100000
Total energy: -1142.302163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.302163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.505932 (E_RNA)
where:
Base-Base interactions energy: -815.117
where: short stacking energy: -317.886
Base-Backbone interact. energy: -2.024
local terms energy: -327.364709
where:
bonds (distance) C4'-P energy: -69.606
bonds (distance) P-C4' energy: -53.070
flat angles C4'-P-C4' energy: -68.824
flat angles P-C4'-P energy: -42.984
tors. eta vs tors. theta energy: -92.881
Dist. restrs. and SS energy: 2.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -1137.778217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.778217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.834394 (E_RNA)
where:
Base-Base interactions energy: -814.607
where: short stacking energy: -346.190
Base-Backbone interact. energy: -0.707
local terms energy: -323.520528
where:
bonds (distance) C4'-P energy: -51.209
bonds (distance) P-C4' energy: -62.773
flat angles C4'-P-C4' energy: -69.003
flat angles P-C4'-P energy: -44.378
tors. eta vs tors. theta energy: -96.158
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: 7, replica: 1
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -1089.131802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.131802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.436227 (E_RNA)
where:
Base-Base interactions energy: -762.698
where: short stacking energy: -309.461
Base-Backbone interact. energy: -0.373
local terms energy: -327.364889
where:
bonds (distance) C4'-P energy: -66.912
bonds (distance) P-C4' energy: -54.349
flat angles C4'-P-C4' energy: -73.957
flat angles P-C4'-P energy: -45.247
tors. eta vs tors. theta energy: -86.900
Dist. restrs. and SS energy: 1.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -981.632718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.632718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.153260 (E_RNA)
where:
Base-Base interactions energy: -700.010
where: short stacking energy: -280.319
Base-Backbone interact. energy: 2.955
local terms energy: -286.098959
where:
bonds (distance) C4'-P energy: -44.039
bonds (distance) P-C4' energy: -62.023
flat angles C4'-P-C4' energy: -65.747
flat angles P-C4'-P energy: -37.419
tors. eta vs tors. theta energy: -76.871
Dist. restrs. and SS energy: 1.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -971.247139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.247139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.468745 (E_RNA)
where:
Base-Base interactions energy: -713.212
where: short stacking energy: -282.103
Base-Backbone interact. energy: -1.323
local terms energy: -257.934345
where:
bonds (distance) C4'-P energy: -47.048
bonds (distance) P-C4' energy: -48.860
flat angles C4'-P-C4' energy: -55.148
flat angles P-C4'-P energy: -38.060
tors. eta vs tors. theta energy: -68.819
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -924.841903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.841903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.230532 (E_RNA)
where:
Base-Base interactions energy: -657.363
where: short stacking energy: -264.708
Base-Backbone interact. energy: -1.591
local terms energy: -267.277135
where:
bonds (distance) C4'-P energy: -46.901
bonds (distance) P-C4' energy: -47.427
flat angles C4'-P-C4' energy: -62.024
flat angles P-C4'-P energy: -45.297
tors. eta vs tors. theta energy: -65.628
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: 1, replica: 10
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1349.781805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.781805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.388214 (E_RNA)
where:
Base-Base interactions energy: -973.656
where: short stacking energy: -385.694
Base-Backbone interact. energy: 0.740
local terms energy: -377.472191
where:
bonds (distance) C4'-P energy: -58.308
bonds (distance) P-C4' energy: -66.364
flat angles C4'-P-C4' energy: -80.869
flat angles P-C4'-P energy: -62.455
tors. eta vs tors. theta energy: -109.478
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: 2, replica: 9
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -1311.350329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1311.350329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.374302 (E_RNA)
where:
Base-Base interactions energy: -940.715
where: short stacking energy: -373.798
Base-Backbone interact. energy: -1.507
local terms energy: -370.152474
where:
bonds (distance) C4'-P energy: -59.034
bonds (distance) P-C4' energy: -68.882
flat angles C4'-P-C4' energy: -74.674
flat angles P-C4'-P energy: -57.956
tors. eta vs tors. theta energy: -109.607
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: 3, replica: 5
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -1190.707858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.707858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.914300 (E_RNA)
where:
Base-Base interactions energy: -835.002
where: short stacking energy: -366.990
Base-Backbone interact. energy: -0.344
local terms energy: -356.568281
where:
bonds (distance) C4'-P energy: -67.356
bonds (distance) P-C4' energy: -60.528
flat angles C4'-P-C4' energy: -78.082
flat angles P-C4'-P energy: -51.413
tors. eta vs tors. theta energy: -99.189
Dist. restrs. and SS energy: 1.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -1196.723781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.723781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.403439 (E_RNA)
where:
Base-Base interactions energy: -859.967
where: short stacking energy: -358.886
Base-Backbone interact. energy: 0.794
local terms energy: -338.230416
where:
bonds (distance) C4'-P energy: -65.312
bonds (distance) P-C4' energy: -60.813
flat angles C4'-P-C4' energy: -74.964
flat angles P-C4'-P energy: -43.369
tors. eta vs tors. theta energy: -93.772
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: 7
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -1150.839409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.839409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.800056 (E_RNA)
where:
Base-Base interactions energy: -818.520
where: short stacking energy: -329.707
Base-Backbone interact. energy: -1.057
local terms energy: -333.223527
where:
bonds (distance) C4'-P energy: -55.824
bonds (distance) P-C4' energy: -58.034
flat angles C4'-P-C4' energy: -71.259
flat angles P-C4'-P energy: -48.578
tors. eta vs tors. theta energy: -99.528
Dist. restrs. and SS energy: 1.961 (S_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: 278
Temperature: 1.150000
Total energy: -1134.173728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.173728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.866341 (E_RNA)
where:
Base-Base interactions energy: -837.257
where: short stacking energy: -359.536
Base-Backbone interact. energy: -0.336
local terms energy: -298.273633
where:
bonds (distance) C4'-P energy: -34.072
bonds (distance) P-C4' energy: -64.380
flat angles C4'-P-C4' energy: -66.687
flat angles P-C4'-P energy: -40.232
tors. eta vs tors. theta energy: -92.903
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: 7, replica: 1
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -1112.793643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.793643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.977696 (E_RNA)
where:
Base-Base interactions energy: -792.025
where: short stacking energy: -325.659
Base-Backbone interact. energy: -0.084
local terms energy: -322.869403
where:
bonds (distance) C4'-P energy: -55.573
bonds (distance) P-C4' energy: -60.063
flat angles C4'-P-C4' energy: -74.396
flat angles P-C4'-P energy: -37.545
tors. eta vs tors. theta energy: -95.292
Dist. restrs. and SS energy: 2.184 (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: 2
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -983.813116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.813116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.326760 (E_RNA)
where:
Base-Base interactions energy: -695.007
where: short stacking energy: -294.009
Base-Backbone interact. energy: 0.963
local terms energy: -291.282703
where:
bonds (distance) C4'-P energy: -51.232
bonds (distance) P-C4' energy: -62.399
flat angles C4'-P-C4' energy: -67.487
flat angles P-C4'-P energy: -27.998
tors. eta vs tors. theta energy: -82.166
Dist. restrs. and SS energy: 1.514 (S_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: 278
Temperature: 1.300000
Total energy: -944.045739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.045739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.139277 (E_RNA)
where:
Base-Base interactions energy: -679.874
where: short stacking energy: -266.949
Base-Backbone interact. energy: 1.007
local terms energy: -267.272290
where:
bonds (distance) C4'-P energy: -48.730
bonds (distance) P-C4' energy: -59.687
flat angles C4'-P-C4' energy: -55.528
flat angles P-C4'-P energy: -38.287
tors. eta vs tors. theta energy: -65.041
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -938.855221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.855221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.948806 (E_RNA)
where:
Base-Base interactions energy: -655.421
where: short stacking energy: -258.933
Base-Backbone interact. energy: 0.607
local terms energy: -285.134173
where:
bonds (distance) C4'-P energy: -52.232
bonds (distance) P-C4' energy: -55.377
flat angles C4'-P-C4' energy: -65.336
flat angles P-C4'-P energy: -43.341
tors. eta vs tors. theta energy: -68.849
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: 1, replica: 10
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -1330.999581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.999581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.573919 (E_RNA)
where:
Base-Base interactions energy: -939.240
where: short stacking energy: -371.719
Base-Backbone interact. energy: -2.987
local terms energy: -389.347133
where:
bonds (distance) C4'-P energy: -71.961
bonds (distance) P-C4' energy: -62.605
flat angles C4'-P-C4' energy: -83.782
flat angles P-C4'-P energy: -65.992
tors. eta vs tors. theta energy: -105.007
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: 2, replica: 9
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -1310.426203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.426203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1312.464115 (E_RNA)
where:
Base-Base interactions energy: -943.532
where: short stacking energy: -382.168
Base-Backbone interact. energy: 0.335
local terms energy: -369.267015
where:
bonds (distance) C4'-P energy: -64.710
bonds (distance) P-C4' energy: -61.251
flat angles C4'-P-C4' energy: -79.622
flat angles P-C4'-P energy: -58.126
tors. eta vs tors. theta energy: -105.558
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -1191.495321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.495321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.575281 (E_RNA)
where:
Base-Base interactions energy: -839.460
where: short stacking energy: -351.264
Base-Backbone interact. energy: -1.348
local terms energy: -351.767015
where:
bonds (distance) C4'-P energy: -61.018
bonds (distance) P-C4' energy: -58.768
flat angles C4'-P-C4' energy: -76.684
flat angles P-C4'-P energy: -56.364
tors. eta vs tors. theta energy: -98.933
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: 4, replica: 6
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -1192.905790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.905790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.502301 (E_RNA)
where:
Base-Base interactions energy: -854.324
where: short stacking energy: -360.161
Base-Backbone interact. energy: -0.219
local terms energy: -338.959274
where:
bonds (distance) C4'-P energy: -44.320
bonds (distance) P-C4' energy: -68.005
flat angles C4'-P-C4' energy: -71.330
flat angles P-C4'-P energy: -49.638
tors. eta vs tors. theta energy: -105.666
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -1170.753246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.753246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.806534 (E_RNA)
where:
Base-Base interactions energy: -829.967
where: short stacking energy: -351.699
Base-Backbone interact. energy: -0.355
local terms energy: -341.484613
where:
bonds (distance) C4'-P energy: -59.937
bonds (distance) P-C4' energy: -57.166
flat angles C4'-P-C4' energy: -69.222
flat angles P-C4'-P energy: -55.586
tors. eta vs tors. theta energy: -99.573
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: 6, replica: 1
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -1128.741714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.741714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.032212 (E_RNA)
where:
Base-Base interactions energy: -807.578
where: short stacking energy: -342.995
Base-Backbone interact. energy: 1.358
local terms energy: -323.812554
where:
bonds (distance) C4'-P energy: -56.340
bonds (distance) P-C4' energy: -70.808
flat angles C4'-P-C4' energy: -62.566
flat angles P-C4'-P energy: -44.418
tors. eta vs tors. theta energy: -89.679
Dist. restrs. and SS energy: 1.290 (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: 8
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -1087.823020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.823020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.738028 (E_RNA)
where:
Base-Base interactions energy: -781.382
where: short stacking energy: -315.722
Base-Backbone interact. energy: 5.393
local terms energy: -312.749339
where:
bonds (distance) C4'-P energy: -49.995
bonds (distance) P-C4' energy: -61.302
flat angles C4'-P-C4' energy: -69.807
flat angles P-C4'-P energy: -42.487
tors. eta vs tors. theta energy: -89.159
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: 4
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -988.591181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.591181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.144870 (E_RNA)
where:
Base-Base interactions energy: -709.681
where: short stacking energy: -285.389
Base-Backbone interact. energy: -1.257
local terms energy: -279.207002
where:
bonds (distance) C4'-P energy: -52.617
bonds (distance) P-C4' energy: -56.666
flat angles C4'-P-C4' energy: -54.818
flat angles P-C4'-P energy: -34.023
tors. eta vs tors. theta energy: -81.084
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -999.345420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.345420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.639359 (E_RNA)
where:
Base-Base interactions energy: -695.243
where: short stacking energy: -278.813
Base-Backbone interact. energy: 0.372
local terms energy: -305.767863
where:
bonds (distance) C4'-P energy: -70.304
bonds (distance) P-C4' energy: -55.726
flat angles C4'-P-C4' energy: -57.368
flat angles P-C4'-P energy: -44.207
tors. eta vs tors. theta energy: -78.163
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -936.198350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.198350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.896744 (E_RNA)
where:
Base-Base interactions energy: -663.307
where: short stacking energy: -262.318
Base-Backbone interact. energy: 2.537
local terms energy: -277.127064
where:
bonds (distance) C4'-P energy: -53.838
bonds (distance) P-C4' energy: -55.352
flat angles C4'-P-C4' energy: -50.087
flat angles P-C4'-P energy: -51.258
tors. eta vs tors. theta energy: -66.591
Dist. restrs. and SS energy: 1.698 (S_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: -1347.513077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.513077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.512975 (E_RNA)
where:
Base-Base interactions energy: -973.075
where: short stacking energy: -388.805
Base-Backbone interact. energy: -2.459
local terms energy: -372.979608
where:
bonds (distance) C4'-P energy: -58.403
bonds (distance) P-C4' energy: -65.784
flat angles C4'-P-C4' energy: -81.069
flat angles P-C4'-P energy: -58.656
tors. eta vs tors. theta energy: -109.067
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: 2, replica: 9
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -1297.302662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.302662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.820805 (E_RNA)
where:
Base-Base interactions energy: -920.861
where: short stacking energy: -376.541
Base-Backbone interact. energy: -0.822
local terms energy: -376.137981
where:
bonds (distance) C4'-P energy: -65.100
bonds (distance) P-C4' energy: -66.473
flat angles C4'-P-C4' energy: -80.970
flat angles P-C4'-P energy: -51.467
tors. eta vs tors. theta energy: -112.128
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: 3, replica: 6
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -1203.005340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.005340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.822859 (E_RNA)
where:
Base-Base interactions energy: -843.884
where: short stacking energy: -349.251
Base-Backbone interact. energy: 0.629
local terms energy: -360.567411
where:
bonds (distance) C4'-P energy: -64.780
bonds (distance) P-C4' energy: -58.290
flat angles C4'-P-C4' energy: -76.406
flat angles P-C4'-P energy: -55.953
tors. eta vs tors. theta energy: -105.138
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: 4, replica: 5
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -1154.908214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.908214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.568452 (E_RNA)
where:
Base-Base interactions energy: -815.121
where: short stacking energy: -330.152
Base-Backbone interact. energy: -1.097
local terms energy: -339.350304
where:
bonds (distance) C4'-P energy: -60.832
bonds (distance) P-C4' energy: -68.790
flat angles C4'-P-C4' energy: -66.700
flat angles P-C4'-P energy: -49.126
tors. eta vs tors. theta energy: -93.902
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: 5, replica: 7
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -1143.814647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.814647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.836562 (E_RNA)
where:
Base-Base interactions energy: -796.127
where: short stacking energy: -323.407
Base-Backbone interact. energy: -0.774
local terms energy: -347.935855
where:
bonds (distance) C4'-P energy: -70.254
bonds (distance) P-C4' energy: -66.198
flat angles C4'-P-C4' energy: -72.621
flat angles P-C4'-P energy: -40.780
tors. eta vs tors. theta energy: -98.083
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: 6, replica: 1
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -1135.455804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.455804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.034981 (E_RNA)
where:
Base-Base interactions energy: -803.657
where: short stacking energy: -332.323
Base-Backbone interact. energy: -0.514
local terms energy: -332.112656
where:
bonds (distance) C4'-P energy: -59.298
bonds (distance) P-C4' energy: -65.981
flat angles C4'-P-C4' energy: -67.008
flat angles P-C4'-P energy: -47.151
tors. eta vs tors. theta energy: -92.676
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -1098.381612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.381612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.714217 (E_RNA)
where:
Base-Base interactions energy: -757.897
where: short stacking energy: -307.866
Base-Backbone interact. energy: -1.038
local terms energy: -340.779002
where:
bonds (distance) C4'-P energy: -57.994
bonds (distance) P-C4' energy: -72.994
flat angles C4'-P-C4' energy: -72.492
flat angles P-C4'-P energy: -48.074
tors. eta vs tors. theta energy: -89.225
Dist. restrs. and SS energy: 1.333 (S_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: 280
Temperature: 1.250000
Total energy: -976.562408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.562408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.525000 (E_RNA)
where:
Base-Base interactions energy: -706.714
where: short stacking energy: -268.793
Base-Backbone interact. energy: 0.923
local terms energy: -271.733484
where:
bonds (distance) C4'-P energy: -42.924
bonds (distance) P-C4' energy: -61.765
flat angles C4'-P-C4' energy: -60.647
flat angles P-C4'-P energy: -41.969
tors. eta vs tors. theta energy: -64.429
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -966.268742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.268742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.730024 (E_RNA)
where:
Base-Base interactions energy: -681.047
where: short stacking energy: -276.149
Base-Backbone interact. energy: -0.003
local terms energy: -286.680493
where:
bonds (distance) C4'-P energy: -57.424
bonds (distance) P-C4' energy: -50.348
flat angles C4'-P-C4' energy: -61.664
flat angles P-C4'-P energy: -50.947
tors. eta vs tors. theta energy: -66.299
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -943.264197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.264197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.066182 (E_RNA)
where:
Base-Base interactions energy: -651.850
where: short stacking energy: -272.231
Base-Backbone interact. energy: -1.438
local terms energy: -294.778246
where:
bonds (distance) C4'-P energy: -60.627
bonds (distance) P-C4' energy: -54.481
flat angles C4'-P-C4' energy: -61.178
flat angles P-C4'-P energy: -53.788
tors. eta vs tors. theta energy: -64.705
Dist. restrs. and SS energy: 4.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1346.119744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.119744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.251346 (E_RNA)
where:
Base-Base interactions energy: -967.359
where: short stacking energy: -387.063
Base-Backbone interact. energy: -2.691
local terms energy: -377.201491
where:
bonds (distance) C4'-P energy: -54.800
bonds (distance) P-C4' energy: -67.728
flat angles C4'-P-C4' energy: -77.337
flat angles P-C4'-P energy: -61.993
tors. eta vs tors. theta energy: -115.343
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: 2, replica: 9
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -1317.607509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.607509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.947795 (E_RNA)
where:
Base-Base interactions energy: -936.315
where: short stacking energy: -381.878
Base-Backbone interact. energy: -1.603
local terms energy: -380.029368
where:
bonds (distance) C4'-P energy: -64.945
bonds (distance) P-C4' energy: -64.674
flat angles C4'-P-C4' energy: -83.406
flat angles P-C4'-P energy: -51.166
tors. eta vs tors. theta energy: -115.839
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: 6
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -1200.995305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.995305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.628208 (E_RNA)
where:
Base-Base interactions energy: -847.156
where: short stacking energy: -357.997
Base-Backbone interact. energy: 0.192
local terms energy: -354.664734
where:
bonds (distance) C4'-P energy: -53.184
bonds (distance) P-C4' energy: -69.424
flat angles C4'-P-C4' energy: -78.080
flat angles P-C4'-P energy: -53.594
tors. eta vs tors. theta energy: -100.383
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: 7
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -1182.326059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.326059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.794505 (E_RNA)
where:
Base-Base interactions energy: -842.645
where: short stacking energy: -351.076
Base-Backbone interact. energy: -0.508
local terms energy: -339.641387
where:
bonds (distance) C4'-P energy: -62.503
bonds (distance) P-C4' energy: -56.840
flat angles C4'-P-C4' energy: -79.878
flat angles P-C4'-P energy: -44.760
tors. eta vs tors. theta energy: -95.660
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -1131.290020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.290020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.102638 (E_RNA)
where:
Base-Base interactions energy: -783.193
where: short stacking energy: -332.993
Base-Backbone interact. energy: -1.720
local terms energy: -348.189548
where:
bonds (distance) C4'-P energy: -59.639
bonds (distance) P-C4' energy: -63.368
flat angles C4'-P-C4' energy: -75.335
flat angles P-C4'-P energy: -51.086
tors. eta vs tors. theta energy: -98.762
Dist. restrs. and SS energy: 1.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -1131.757523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.757523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.594157 (E_RNA)
where:
Base-Base interactions energy: -788.489
where: short stacking energy: -328.849
Base-Backbone interact. energy: 0.034
local terms energy: -344.139671
where:
bonds (distance) C4'-P energy: -60.793
bonds (distance) P-C4' energy: -64.702
flat angles C4'-P-C4' energy: -70.858
flat angles P-C4'-P energy: -57.920
tors. eta vs tors. theta energy: -89.866
Dist. restrs. and SS energy: 0.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -1106.456859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.456859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.953352 (E_RNA)
where:
Base-Base interactions energy: -776.859
where: short stacking energy: -336.698
Base-Backbone interact. energy: -0.836
local terms energy: -330.258511
where:
bonds (distance) C4'-P energy: -59.249
bonds (distance) P-C4' energy: -66.839
flat angles C4'-P-C4' energy: -69.064
flat angles P-C4'-P energy: -43.797
tors. eta vs tors. theta energy: -91.310
Dist. restrs. and SS energy: 1.496 (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: 2
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -1008.687107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.687107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.649128 (E_RNA)
where:
Base-Base interactions energy: -711.510
where: short stacking energy: -275.893
Base-Backbone interact. energy: -1.500
local terms energy: -296.638878
where:
bonds (distance) C4'-P energy: -67.786
bonds (distance) P-C4' energy: -72.998
flat angles C4'-P-C4' energy: -57.047
flat angles P-C4'-P energy: -36.640
tors. eta vs tors. theta energy: -62.167
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: 4
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -947.805301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.805301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.264480 (E_RNA)
where:
Base-Base interactions energy: -677.627
where: short stacking energy: -280.246
Base-Backbone interact. energy: -0.022
local terms energy: -274.615494
where:
bonds (distance) C4'-P energy: -54.335
bonds (distance) P-C4' energy: -62.369
flat angles C4'-P-C4' energy: -42.437
flat angles P-C4'-P energy: -37.696
tors. eta vs tors. theta energy: -77.779
Dist. restrs. and SS energy: 4.459 (S_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: 281
Temperature: 1.350000
Total energy: -944.306443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.306443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.360479 (E_RNA)
where:
Base-Base interactions energy: -683.333
where: short stacking energy: -281.259
Base-Backbone interact. energy: -2.473
local terms energy: -260.554070
where:
bonds (distance) C4'-P energy: -55.500
bonds (distance) P-C4' energy: -47.188
flat angles C4'-P-C4' energy: -59.240
flat angles P-C4'-P energy: -33.199
tors. eta vs tors. theta energy: -65.427
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1349.906661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.906661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.758754 (E_RNA)
where:
Base-Base interactions energy: -961.834
where: short stacking energy: -377.718
Base-Backbone interact. energy: -1.728
local terms energy: -387.197614
where:
bonds (distance) C4'-P energy: -66.632
bonds (distance) P-C4' energy: -69.984
flat angles C4'-P-C4' energy: -79.139
flat angles P-C4'-P energy: -59.221
tors. eta vs tors. theta energy: -112.223
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: 2, replica: 9
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -1288.579199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.579199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1289.016188 (E_RNA)
where:
Base-Base interactions energy: -912.816
where: short stacking energy: -381.238
Base-Backbone interact. energy: -1.481
local terms energy: -374.718976
where:
bonds (distance) C4'-P energy: -67.096
bonds (distance) P-C4' energy: -70.245
flat angles C4'-P-C4' energy: -76.234
flat angles P-C4'-P energy: -53.754
tors. eta vs tors. theta energy: -107.390
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -1186.756231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.756231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.398008 (E_RNA)
where:
Base-Base interactions energy: -830.692
where: short stacking energy: -354.034
Base-Backbone interact. energy: -0.175
local terms energy: -356.530883
where:
bonds (distance) C4'-P energy: -68.624
bonds (distance) P-C4' energy: -60.266
flat angles C4'-P-C4' energy: -67.587
flat angles P-C4'-P energy: -59.140
tors. eta vs tors. theta energy: -100.914
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: 4, replica: 7
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -1186.900335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.900335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.350593 (E_RNA)
where:
Base-Base interactions energy: -839.097
where: short stacking energy: -356.597
Base-Backbone interact. energy: -1.407
local terms energy: -346.847173
where:
bonds (distance) C4'-P energy: -61.392
bonds (distance) P-C4' energy: -57.392
flat angles C4'-P-C4' energy: -75.418
flat angles P-C4'-P energy: -53.548
tors. eta vs tors. theta energy: -99.097
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: 5, replica: 1
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -1153.552598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.552598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.907484 (E_RNA)
where:
Base-Base interactions energy: -805.913
where: short stacking energy: -331.101
Base-Backbone interact. energy: -0.695
local terms energy: -348.299315
where:
bonds (distance) C4'-P energy: -49.820
bonds (distance) P-C4' energy: -72.992
flat angles C4'-P-C4' energy: -72.912
flat angles P-C4'-P energy: -52.934
tors. eta vs tors. theta energy: -99.641
Dist. restrs. and SS energy: 1.355 (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: 5
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -1103.634447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.634447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.331640 (E_RNA)
where:
Base-Base interactions energy: -790.019
where: short stacking energy: -328.503
Base-Backbone interact. energy: -0.473
local terms energy: -314.839564
where:
bonds (distance) C4'-P energy: -52.233
bonds (distance) P-C4' energy: -62.820
flat angles C4'-P-C4' energy: -67.940
flat angles P-C4'-P energy: -42.893
tors. eta vs tors. theta energy: -88.954
Dist. restrs. and SS energy: 1.697 (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: 8
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -1084.148961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.148961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.679292 (E_RNA)
where:
Base-Base interactions energy: -778.619
where: short stacking energy: -320.880
Base-Backbone interact. energy: -0.469
local terms energy: -305.590869
where:
bonds (distance) C4'-P energy: -40.775
bonds (distance) P-C4' energy: -51.963
flat angles C4'-P-C4' energy: -76.199
flat angles P-C4'-P energy: -46.667
tors. eta vs tors. theta energy: -89.988
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: 8, replica: 2
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -999.055731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.055731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.255227 (E_RNA)
where:
Base-Base interactions energy: -712.365
where: short stacking energy: -293.222
Base-Backbone interact. energy: 1.141
local terms energy: -289.031301
where:
bonds (distance) C4'-P energy: -57.306
bonds (distance) P-C4' energy: -66.600
flat angles C4'-P-C4' energy: -55.849
flat angles P-C4'-P energy: -29.522
tors. eta vs tors. theta energy: -79.754
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -959.635651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.635651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.981842 (E_RNA)
where:
Base-Base interactions energy: -677.803
where: short stacking energy: -276.819
Base-Backbone interact. energy: 3.765
local terms energy: -286.943882
where:
bonds (distance) C4'-P energy: -56.659
bonds (distance) P-C4' energy: -50.372
flat angles C4'-P-C4' energy: -69.037
flat angles P-C4'-P energy: -42.191
tors. eta vs tors. theta energy: -68.685
Dist. restrs. and SS energy: 1.346 (S_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: -944.281538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.281538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.417148 (E_RNA)
where:
Base-Base interactions energy: -693.025
where: short stacking energy: -282.748
Base-Backbone interact. energy: 0.920
local terms energy: -253.312228
where:
bonds (distance) C4'-P energy: -32.965
bonds (distance) P-C4' energy: -61.981
flat angles C4'-P-C4' energy: -50.650
flat angles P-C4'-P energy: -34.853
tors. eta vs tors. theta energy: -72.864
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1349.531352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.531352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.762873 (E_RNA)
where:
Base-Base interactions energy: -964.260
where: short stacking energy: -390.997
Base-Backbone interact. energy: -1.208
local terms energy: -385.294898
where:
bonds (distance) C4'-P energy: -72.756
bonds (distance) P-C4' energy: -69.592
flat angles C4'-P-C4' energy: -78.823
flat angles P-C4'-P energy: -54.106
tors. eta vs tors. theta energy: -110.018
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: 2, replica: 9
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -1310.469953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.469953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.700168 (E_RNA)
where:
Base-Base interactions energy: -940.012
where: short stacking energy: -373.833
Base-Backbone interact. energy: -0.467
local terms energy: -371.221026
where:
bonds (distance) C4'-P energy: -67.730
bonds (distance) P-C4' energy: -68.095
flat angles C4'-P-C4' energy: -71.223
flat angles P-C4'-P energy: -52.662
tors. eta vs tors. theta energy: -111.512
Dist. restrs. and SS energy: 1.230 (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: 6
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -1233.851148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.851148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.344794 (E_RNA)
where:
Base-Base interactions energy: -873.963
where: short stacking energy: -365.941
Base-Backbone interact. energy: -0.242
local terms energy: -360.139727
where:
bonds (distance) C4'-P energy: -63.637
bonds (distance) P-C4' energy: -64.208
flat angles C4'-P-C4' energy: -73.936
flat angles P-C4'-P energy: -57.154
tors. eta vs tors. theta energy: -101.205
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: 4, replica: 7
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -1193.209048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.209048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.408616 (E_RNA)
where:
Base-Base interactions energy: -867.469
where: short stacking energy: -346.901
Base-Backbone interact. energy: 0.195
local terms energy: -327.134532
where:
bonds (distance) C4'-P energy: -55.550
bonds (distance) P-C4' energy: -69.693
flat angles C4'-P-C4' energy: -73.829
flat angles P-C4'-P energy: -36.990
tors. eta vs tors. theta energy: -91.072
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -1186.869465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.869465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.350884 (E_RNA)
where:
Base-Base interactions energy: -825.524
where: short stacking energy: -349.245
Base-Backbone interact. energy: -1.772
local terms energy: -360.054833
where:
bonds (distance) C4'-P energy: -60.062
bonds (distance) P-C4' energy: -75.859
flat angles C4'-P-C4' energy: -72.483
flat angles P-C4'-P energy: -51.219
tors. eta vs tors. theta energy: -100.433
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: 5
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -1116.255720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.255720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.313729 (E_RNA)
where:
Base-Base interactions energy: -780.290
where: short stacking energy: -317.319
Base-Backbone interact. energy: -0.795
local terms energy: -336.229354
where:
bonds (distance) C4'-P energy: -60.373
bonds (distance) P-C4' energy: -66.909
flat angles C4'-P-C4' energy: -72.492
flat angles P-C4'-P energy: -44.953
tors. eta vs tors. theta energy: -91.502
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: 8
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -1052.267258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.267258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.753258 (E_RNA)
where:
Base-Base interactions energy: -737.484
where: short stacking energy: -312.190
Base-Backbone interact. energy: -0.686
local terms energy: -315.582468
where:
bonds (distance) C4'-P energy: -59.158
bonds (distance) P-C4' energy: -63.202
flat angles C4'-P-C4' energy: -67.742
flat angles P-C4'-P energy: -44.379
tors. eta vs tors. theta energy: -81.100
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -1008.608662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.608662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.327199 (E_RNA)
where:
Base-Base interactions energy: -725.005
where: short stacking energy: -284.642
Base-Backbone interact. energy: -1.429
local terms energy: -283.893573
where:
bonds (distance) C4'-P energy: -45.786
bonds (distance) P-C4' energy: -54.782
flat angles C4'-P-C4' energy: -60.067
flat angles P-C4'-P energy: -43.991
tors. eta vs tors. theta energy: -79.268
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: 9, replica: 3
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -955.085834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.085834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.336797 (E_RNA)
where:
Base-Base interactions energy: -682.579
where: short stacking energy: -270.136
Base-Backbone interact. energy: 0.935
local terms energy: -274.960754
where:
bonds (distance) C4'-P energy: -45.037
bonds (distance) P-C4' energy: -60.901
flat angles C4'-P-C4' energy: -63.378
flat angles P-C4'-P energy: -47.565
tors. eta vs tors. theta energy: -58.081
Dist. restrs. and SS energy: 1.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -950.223563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.223563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.614140 (E_RNA)
where:
Base-Base interactions energy: -675.241
where: short stacking energy: -270.651
Base-Backbone interact. energy: 0.138
local terms energy: -276.511386
where:
bonds (distance) C4'-P energy: -57.725
bonds (distance) P-C4' energy: -50.014
flat angles C4'-P-C4' energy: -57.408
flat angles P-C4'-P energy: -37.169
tors. eta vs tors. theta energy: -74.196
Dist. restrs. and SS energy: 1.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -1344.968297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.968297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.103821 (E_RNA)
where:
Base-Base interactions energy: -966.130
where: short stacking energy: -391.395
Base-Backbone interact. energy: -3.383
local terms energy: -376.591372
where:
bonds (distance) C4'-P energy: -63.679
bonds (distance) P-C4' energy: -65.880
flat angles C4'-P-C4' energy: -82.139
flat angles P-C4'-P energy: -52.219
tors. eta vs tors. theta energy: -112.674
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -1338.843213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.843213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.148029 (E_RNA)
where:
Base-Base interactions energy: -972.506
where: short stacking energy: -389.442
Base-Backbone interact. energy: -1.962
local terms energy: -365.679101
where:
bonds (distance) C4'-P energy: -56.925
bonds (distance) P-C4' energy: -63.900
flat angles C4'-P-C4' energy: -82.038
flat angles P-C4'-P energy: -49.194
tors. eta vs tors. theta energy: -113.621
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -1223.232517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.232517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.633542 (E_RNA)
where:
Base-Base interactions energy: -858.046
where: short stacking energy: -339.017
Base-Backbone interact. energy: -0.750
local terms energy: -364.837804
where:
bonds (distance) C4'-P energy: -71.569
bonds (distance) P-C4' energy: -75.132
flat angles C4'-P-C4' energy: -71.940
flat angles P-C4'-P energy: -47.738
tors. eta vs tors. theta energy: -98.459
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: 6
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -1193.109132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.109132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.050793 (E_RNA)
where:
Base-Base interactions energy: -835.125
where: short stacking energy: -342.764
Base-Backbone interact. energy: -1.390
local terms energy: -357.536380
where:
bonds (distance) C4'-P energy: -72.158
bonds (distance) P-C4' energy: -70.133
flat angles C4'-P-C4' energy: -70.074
flat angles P-C4'-P energy: -42.150
tors. eta vs tors. theta energy: -103.021
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -1165.978320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.978320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.757344 (E_RNA)
where:
Base-Base interactions energy: -813.728
where: short stacking energy: -344.885
Base-Backbone interact. energy: 0.012
local terms energy: -353.040780
where:
bonds (distance) C4'-P energy: -70.920
bonds (distance) P-C4' energy: -63.120
flat angles C4'-P-C4' energy: -68.518
flat angles P-C4'-P energy: -46.669
tors. eta vs tors. theta energy: -103.815
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: 6, replica: 5
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -1108.697762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.697762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.750948 (E_RNA)
where:
Base-Base interactions energy: -794.267
where: short stacking energy: -329.228
Base-Backbone interact. energy: -0.021
local terms energy: -315.462423
where:
bonds (distance) C4'-P energy: -67.217
bonds (distance) P-C4' energy: -59.062
flat angles C4'-P-C4' energy: -65.299
flat angles P-C4'-P energy: -35.582
tors. eta vs tors. theta energy: -88.302
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: 7, replica: 2
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -1028.449065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.449065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.056832 (E_RNA)
where:
Base-Base interactions energy: -718.124
where: short stacking energy: -304.018
Base-Backbone interact. energy: 1.577
local terms energy: -314.510185
where:
bonds (distance) C4'-P energy: -64.933
bonds (distance) P-C4' energy: -61.270
flat angles C4'-P-C4' energy: -61.437
flat angles P-C4'-P energy: -52.167
tors. eta vs tors. theta energy: -74.702
Dist. restrs. and SS energy: 2.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -1026.618403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.618403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.050491 (E_RNA)
where:
Base-Base interactions energy: -718.480
where: short stacking energy: -285.111
Base-Backbone interact. energy: 2.256
local terms energy: -311.826128
where:
bonds (distance) C4'-P energy: -60.131
bonds (distance) P-C4' energy: -53.810
flat angles C4'-P-C4' energy: -64.652
flat angles P-C4'-P energy: -50.875
tors. eta vs tors. theta energy: -82.358
Dist. restrs. and SS energy: 1.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -944.317532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.317532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.537887 (E_RNA)
where:
Base-Base interactions energy: -647.483
where: short stacking energy: -256.661
Base-Backbone interact. energy: 0.119
local terms energy: -302.174079
where:
bonds (distance) C4'-P energy: -56.261
bonds (distance) P-C4' energy: -64.829
flat angles C4'-P-C4' energy: -66.636
flat angles P-C4'-P energy: -49.296
tors. eta vs tors. theta energy: -65.152
Dist. restrs. and SS energy: 5.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -928.531004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.531004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.425311 (E_RNA)
where:
Base-Base interactions energy: -648.043
where: short stacking energy: -258.363
Base-Backbone interact. energy: 1.942
local terms energy: -284.325038
where:
bonds (distance) C4'-P energy: -61.909
bonds (distance) P-C4' energy: -56.999
flat angles C4'-P-C4' energy: -60.744
flat angles P-C4'-P energy: -39.843
tors. eta vs tors. theta energy: -64.831
Dist. restrs. and SS energy: 1.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -1350.237469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.237469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.280967 (E_RNA)
where:
Base-Base interactions energy: -961.408
where: short stacking energy: -387.453
Base-Backbone interact. energy: -2.071
local terms energy: -387.801330
where:
bonds (distance) C4'-P energy: -63.444
bonds (distance) P-C4' energy: -61.198
flat angles C4'-P-C4' energy: -86.156
flat angles P-C4'-P energy: -64.572
tors. eta vs tors. theta energy: -112.432
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -1333.882576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.882576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.944669 (E_RNA)
where:
Base-Base interactions energy: -944.622
where: short stacking energy: -380.309
Base-Backbone interact. energy: -3.370
local terms energy: -386.952587
where:
bonds (distance) C4'-P energy: -61.255
bonds (distance) P-C4' energy: -72.165
flat angles C4'-P-C4' energy: -80.416
flat angles P-C4'-P energy: -60.483
tors. eta vs tors. theta energy: -112.633
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: 3, replica: 7
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -1232.580426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.580426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.934421 (E_RNA)
where:
Base-Base interactions energy: -874.966
where: short stacking energy: -347.285
Base-Backbone interact. energy: -0.347
local terms energy: -357.621232
where:
bonds (distance) C4'-P energy: -62.578
bonds (distance) P-C4' energy: -75.953
flat angles C4'-P-C4' energy: -68.844
flat angles P-C4'-P energy: -52.953
tors. eta vs tors. theta energy: -97.293
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: 6
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -1205.495947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.495947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.219337 (E_RNA)
where:
Base-Base interactions energy: -857.467
where: short stacking energy: -360.717
Base-Backbone interact. energy: 0.216
local terms energy: -348.968110
where:
bonds (distance) C4'-P energy: -67.766
bonds (distance) P-C4' energy: -59.325
flat angles C4'-P-C4' energy: -75.406
flat angles P-C4'-P energy: -44.504
tors. eta vs tors. theta energy: -101.967
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: 1
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -1168.877469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.877469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.435686 (E_RNA)
where:
Base-Base interactions energy: -816.203
where: short stacking energy: -334.718
Base-Backbone interact. energy: -1.729
local terms energy: -352.504169
where:
bonds (distance) C4'-P energy: -65.181
bonds (distance) P-C4' energy: -72.623
flat angles C4'-P-C4' energy: -67.426
flat angles P-C4'-P energy: -47.814
tors. eta vs tors. theta energy: -99.459
Dist. restrs. and SS energy: 1.558 (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: 285
Temperature: 1.150000
Total energy: -1118.700075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.700075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.008192 (E_RNA)
where:
Base-Base interactions energy: -792.845
where: short stacking energy: -321.920
Base-Backbone interact. energy: -0.967
local terms energy: -325.195686
where:
bonds (distance) C4'-P energy: -58.511
bonds (distance) P-C4' energy: -60.409
flat angles C4'-P-C4' energy: -73.742
flat angles P-C4'-P energy: -40.999
tors. eta vs tors. theta energy: -91.534
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -1035.482863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.482863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.482259 (E_RNA)
where:
Base-Base interactions energy: -742.789
where: short stacking energy: -297.211
Base-Backbone interact. energy: 0.054
local terms energy: -293.747178
where:
bonds (distance) C4'-P energy: -49.685
bonds (distance) P-C4' energy: -58.343
flat angles C4'-P-C4' energy: -65.699
flat angles P-C4'-P energy: -42.160
tors. eta vs tors. theta energy: -77.860
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: 8, replica: 4
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -999.066145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.066145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.778270 (E_RNA)
where:
Base-Base interactions energy: -700.042
where: short stacking energy: -295.465
Base-Backbone interact. energy: 1.969
local terms energy: -303.704777
where:
bonds (distance) C4'-P energy: -56.902
bonds (distance) P-C4' energy: -54.641
flat angles C4'-P-C4' energy: -64.444
flat angles P-C4'-P energy: -45.147
tors. eta vs tors. theta energy: -82.571
Dist. restrs. and SS energy: 2.712 (S_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: 285
Temperature: 1.300000
Total energy: -1052.647603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.647603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.118460 (E_RNA)
where:
Base-Base interactions energy: -752.587
where: short stacking energy: -320.821
Base-Backbone interact. energy: -0.455
local terms energy: -301.076452
where:
bonds (distance) C4'-P energy: -54.103
bonds (distance) P-C4' energy: -59.749
flat angles C4'-P-C4' energy: -63.275
flat angles P-C4'-P energy: -29.973
tors. eta vs tors. theta energy: -93.977
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: 10, replica: 3
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -931.107252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.107252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.790417 (E_RNA)
where:
Base-Base interactions energy: -664.929
where: short stacking energy: -272.354
Base-Backbone interact. energy: 2.255
local terms energy: -272.116969
where:
bonds (distance) C4'-P energy: -62.292
bonds (distance) P-C4' energy: -49.180
flat angles C4'-P-C4' energy: -55.772
flat angles P-C4'-P energy: -40.885
tors. eta vs tors. theta energy: -63.987
Dist. restrs. and SS energy: 3.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1356.903122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.903122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.303348 (E_RNA)
where:
Base-Base interactions energy: -975.130
where: short stacking energy: -383.162
Base-Backbone interact. energy: -2.502
local terms energy: -379.672174
where:
bonds (distance) C4'-P energy: -67.009
bonds (distance) P-C4' energy: -74.814
flat angles C4'-P-C4' energy: -72.673
flat angles P-C4'-P energy: -54.829
tors. eta vs tors. theta energy: -110.348
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: 9
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -1321.651902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.651902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1323.070979 (E_RNA)
where:
Base-Base interactions energy: -956.849
where: short stacking energy: -372.831
Base-Backbone interact. energy: 2.447
local terms energy: -368.668603
where:
bonds (distance) C4'-P energy: -61.168
bonds (distance) P-C4' energy: -65.959
flat angles C4'-P-C4' energy: -81.416
flat angles P-C4'-P energy: -48.715
tors. eta vs tors. theta energy: -111.411
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: 3, replica: 7
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -1238.938106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.938106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.614430 (E_RNA)
where:
Base-Base interactions energy: -886.793
where: short stacking energy: -367.421
Base-Backbone interact. energy: -1.798
local terms energy: -351.022760
where:
bonds (distance) C4'-P energy: -58.171
bonds (distance) P-C4' energy: -61.748
flat angles C4'-P-C4' energy: -78.091
flat angles P-C4'-P energy: -47.727
tors. eta vs tors. theta energy: -105.286
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: 4, replica: 6
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -1194.259596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.259596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.281338 (E_RNA)
where:
Base-Base interactions energy: -833.536
where: short stacking energy: -343.434
Base-Backbone interact. energy: -0.250
local terms energy: -361.495109
where:
bonds (distance) C4'-P energy: -63.795
bonds (distance) P-C4' energy: -70.713
flat angles C4'-P-C4' energy: -81.421
flat angles P-C4'-P energy: -50.730
tors. eta vs tors. theta energy: -94.836
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: 1
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -1126.144183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.144183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.623783 (E_RNA)
where:
Base-Base interactions energy: -802.956
where: short stacking energy: -324.289
Base-Backbone interact. energy: -0.922
local terms energy: -323.746197
where:
bonds (distance) C4'-P energy: -62.622
bonds (distance) P-C4' energy: -61.786
flat angles C4'-P-C4' energy: -66.547
flat angles P-C4'-P energy: -41.593
tors. eta vs tors. theta energy: -91.198
Dist. restrs. and SS energy: 1.480 (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: 5
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -1101.751437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.751437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.396730 (E_RNA)
where:
Base-Base interactions energy: -765.073
where: short stacking energy: -328.355
Base-Backbone interact. energy: -1.865
local terms energy: -336.458661
where:
bonds (distance) C4'-P energy: -61.615
bonds (distance) P-C4' energy: -63.036
flat angles C4'-P-C4' energy: -70.859
flat angles P-C4'-P energy: -41.116
tors. eta vs tors. theta energy: -99.832
Dist. restrs. and SS energy: 1.645 (S_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: 286
Temperature: 1.200000
Total energy: -1067.489396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.489396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.255560 (E_RNA)
where:
Base-Base interactions energy: -751.844
where: short stacking energy: -304.545
Base-Backbone interact. energy: -1.140
local terms energy: -315.271430
where:
bonds (distance) C4'-P energy: -50.974
bonds (distance) P-C4' energy: -60.896
flat angles C4'-P-C4' energy: -65.180
flat angles P-C4'-P energy: -47.559
tors. eta vs tors. theta energy: -90.662
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: 8, replica: 4
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -987.145582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.145582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.404875 (E_RNA)
where:
Base-Base interactions energy: -693.813
where: short stacking energy: -293.147
Base-Backbone interact. energy: -0.198
local terms energy: -295.393929
where:
bonds (distance) C4'-P energy: -60.090
bonds (distance) P-C4' energy: -54.415
flat angles C4'-P-C4' energy: -59.723
flat angles P-C4'-P energy: -49.730
tors. eta vs tors. theta energy: -71.436
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -1041.938028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.938028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.456760 (E_RNA)
where:
Base-Base interactions energy: -741.869
where: short stacking energy: -305.010
Base-Backbone interact. energy: -1.009
local terms energy: -300.579466
where:
bonds (distance) C4'-P energy: -66.083
bonds (distance) P-C4' energy: -49.386
flat angles C4'-P-C4' energy: -64.575
flat angles P-C4'-P energy: -34.330
tors. eta vs tors. theta energy: -86.205
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -929.089149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.089149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.931183 (E_RNA)
where:
Base-Base interactions energy: -640.272
where: short stacking energy: -267.166
Base-Backbone interact. energy: 1.974
local terms energy: -292.666648
where:
bonds (distance) C4'-P energy: -50.172
bonds (distance) P-C4' energy: -57.569
flat angles C4'-P-C4' energy: -70.050
flat angles P-C4'-P energy: -44.657
tors. eta vs tors. theta energy: -70.218
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1370.134703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.134703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.025643 (E_RNA)
where:
Base-Base interactions energy: -981.589
where: short stacking energy: -393.341
Base-Backbone interact. energy: -2.430
local terms energy: -387.006754
where:
bonds (distance) C4'-P energy: -64.256
bonds (distance) P-C4' energy: -69.185
flat angles C4'-P-C4' energy: -74.763
flat angles P-C4'-P energy: -64.400
tors. eta vs tors. theta energy: -114.403
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: 2, replica: 9
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -1326.044911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.044911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.837874 (E_RNA)
where:
Base-Base interactions energy: -952.681
where: short stacking energy: -384.907
Base-Backbone interact. energy: -1.365
local terms energy: -373.791608
where:
bonds (distance) C4'-P energy: -62.205
bonds (distance) P-C4' energy: -72.085
flat angles C4'-P-C4' energy: -75.403
flat angles P-C4'-P energy: -54.671
tors. eta vs tors. theta energy: -109.427
Dist. restrs. and SS energy: 1.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -1241.453726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.453726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.946414 (E_RNA)
where:
Base-Base interactions energy: -880.200
where: short stacking energy: -360.313
Base-Backbone interact. energy: -0.229
local terms energy: -362.517341
where:
bonds (distance) C4'-P energy: -60.039
bonds (distance) P-C4' energy: -66.757
flat angles C4'-P-C4' energy: -74.695
flat angles P-C4'-P energy: -57.801
tors. eta vs tors. theta energy: -103.225
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: 4, replica: 6
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -1205.404108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.404108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.364409 (E_RNA)
where:
Base-Base interactions energy: -865.429
where: short stacking energy: -348.104
Base-Backbone interact. energy: -0.926
local terms energy: -340.009860
where:
bonds (distance) C4'-P energy: -50.740
bonds (distance) P-C4' energy: -66.442
flat angles C4'-P-C4' energy: -74.979
flat angles P-C4'-P energy: -49.562
tors. eta vs tors. theta energy: -98.286
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: 1
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -1123.340827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.340827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.564501 (E_RNA)
where:
Base-Base interactions energy: -791.313
where: short stacking energy: -347.818
Base-Backbone interact. energy: -0.633
local terms energy: -332.618841
where:
bonds (distance) C4'-P energy: -52.970
bonds (distance) P-C4' energy: -60.652
flat angles C4'-P-C4' energy: -72.909
flat angles P-C4'-P energy: -47.587
tors. eta vs tors. theta energy: -98.501
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: 6, replica: 5
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -1068.858339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.858339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.750016 (E_RNA)
where:
Base-Base interactions energy: -752.913
where: short stacking energy: -320.715
Base-Backbone interact. energy: -0.658
local terms energy: -316.178791
where:
bonds (distance) C4'-P energy: -47.917
bonds (distance) P-C4' energy: -60.199
flat angles C4'-P-C4' energy: -65.495
flat angles P-C4'-P energy: -53.678
tors. eta vs tors. theta energy: -88.890
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: 7, replica: 2
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -1076.623258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.623258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.248345 (E_RNA)
where:
Base-Base interactions energy: -755.615
where: short stacking energy: -313.360
Base-Backbone interact. energy: 0.052
local terms energy: -322.684455
where:
bonds (distance) C4'-P energy: -60.086
bonds (distance) P-C4' energy: -59.587
flat angles C4'-P-C4' energy: -72.921
flat angles P-C4'-P energy: -44.771
tors. eta vs tors. theta energy: -85.319
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -1046.331685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.331685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.021380 (E_RNA)
where:
Base-Base interactions energy: -742.498
where: short stacking energy: -306.339
Base-Backbone interact. energy: -0.719
local terms energy: -304.805057
where:
bonds (distance) C4'-P energy: -45.808
bonds (distance) P-C4' energy: -56.677
flat angles C4'-P-C4' energy: -65.215
flat angles P-C4'-P energy: -44.660
tors. eta vs tors. theta energy: -92.444
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -939.205342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.205342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.028090 (E_RNA)
where:
Base-Base interactions energy: -668.815
where: short stacking energy: -264.917
Base-Backbone interact. energy: 5.895
local terms energy: -277.108678
where:
bonds (distance) C4'-P energy: -44.978
bonds (distance) P-C4' energy: -68.860
flat angles C4'-P-C4' energy: -60.797
flat angles P-C4'-P energy: -43.737
tors. eta vs tors. theta energy: -58.737
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: 3
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -928.819690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.819690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.167992 (E_RNA)
where:
Base-Base interactions energy: -663.642
where: short stacking energy: -274.103
Base-Backbone interact. energy: -0.919
local terms energy: -266.606789
where:
bonds (distance) C4'-P energy: -44.257
bonds (distance) P-C4' energy: -50.666
flat angles C4'-P-C4' energy: -75.599
flat angles P-C4'-P energy: -36.554
tors. eta vs tors. theta energy: -59.531
Dist. restrs. and SS energy: 2.348 (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: 10
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1352.017077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.017077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.136910 (E_RNA)
where:
Base-Base interactions energy: -977.042
where: short stacking energy: -384.938
Base-Backbone interact. energy: -2.645
local terms energy: -373.450482
where:
bonds (distance) C4'-P energy: -60.117
bonds (distance) P-C4' energy: -62.145
flat angles C4'-P-C4' energy: -80.549
flat angles P-C4'-P energy: -56.154
tors. eta vs tors. theta energy: -114.486
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: 9
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -1322.092455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.092455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.965444 (E_RNA)
where:
Base-Base interactions energy: -942.702
where: short stacking energy: -384.349
Base-Backbone interact. energy: -1.095
local terms energy: -379.168722
where:
bonds (distance) C4'-P energy: -69.756
bonds (distance) P-C4' energy: -67.925
flat angles C4'-P-C4' energy: -80.477
flat angles P-C4'-P energy: -52.570
tors. eta vs tors. theta energy: -108.441
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -1241.313864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.313864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.930087 (E_RNA)
where:
Base-Base interactions energy: -881.945
where: short stacking energy: -362.406
Base-Backbone interact. energy: -0.248
local terms energy: -360.737185
where:
bonds (distance) C4'-P energy: -62.443
bonds (distance) P-C4' energy: -72.844
flat angles C4'-P-C4' energy: -69.616
flat angles P-C4'-P energy: -50.751
tors. eta vs tors. theta energy: -105.084
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: 4, replica: 6
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -1208.499221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.499221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.410312 (E_RNA)
where:
Base-Base interactions energy: -840.338
where: short stacking energy: -345.992
Base-Backbone interact. energy: -0.746
local terms energy: -368.325889
where:
bonds (distance) C4'-P energy: -63.644
bonds (distance) P-C4' energy: -66.772
flat angles C4'-P-C4' energy: -72.307
flat angles P-C4'-P energy: -62.525
tors. eta vs tors. theta energy: -103.078
Dist. restrs. and SS energy: 0.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -1143.874830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.874830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.809253 (E_RNA)
where:
Base-Base interactions energy: -807.229
where: short stacking energy: -349.305
Base-Backbone interact. energy: 1.057
local terms energy: -338.637332
where:
bonds (distance) C4'-P energy: -52.587
bonds (distance) P-C4' energy: -55.024
flat angles C4'-P-C4' energy: -73.087
flat angles P-C4'-P energy: -53.986
tors. eta vs tors. theta energy: -103.953
Dist. restrs. and SS energy: 0.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -1094.689210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.689210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.550393 (E_RNA)
where:
Base-Base interactions energy: -776.925
where: short stacking energy: -322.276
Base-Backbone interact. energy: -0.687
local terms energy: -317.938707
where:
bonds (distance) C4'-P energy: -53.139
bonds (distance) P-C4' energy: -55.608
flat angles C4'-P-C4' energy: -65.899
flat angles P-C4'-P energy: -48.116
tors. eta vs tors. theta energy: -95.177
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: 7, replica: 2
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -1065.731946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.731946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.847067 (E_RNA)
where:
Base-Base interactions energy: -756.364
where: short stacking energy: -306.399
Base-Backbone interact. energy: -0.542
local terms energy: -309.941590
where:
bonds (distance) C4'-P energy: -53.230
bonds (distance) P-C4' energy: -61.004
flat angles C4'-P-C4' energy: -69.098
flat angles P-C4'-P energy: -53.176
tors. eta vs tors. theta energy: -73.434
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: 8, replica: 8
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -1062.276404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.276404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.555280 (E_RNA)
where:
Base-Base interactions energy: -773.411
where: short stacking energy: -314.917
Base-Backbone interact. energy: -1.117
local terms energy: -289.027800
where:
bonds (distance) C4'-P energy: -40.543
bonds (distance) P-C4' energy: -42.264
flat angles C4'-P-C4' energy: -65.451
flat angles P-C4'-P energy: -51.020
tors. eta vs tors. theta energy: -89.750
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: 9, replica: 4
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -948.045426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.045426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.240272 (E_RNA)
where:
Base-Base interactions energy: -670.277
where: short stacking energy: -267.136
Base-Backbone interact. energy: -1.064
local terms energy: -278.899377
where:
bonds (distance) C4'-P energy: -49.566
bonds (distance) P-C4' energy: -67.097
flat angles C4'-P-C4' energy: -62.295
flat angles P-C4'-P energy: -41.558
tors. eta vs tors. theta energy: -58.383
Dist. restrs. and SS energy: 2.195 (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: 3
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -908.882502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.882502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.622984 (E_RNA)
where:
Base-Base interactions energy: -633.506
where: short stacking energy: -253.507
Base-Backbone interact. energy: -0.112
local terms energy: -278.004472
where:
bonds (distance) C4'-P energy: -43.237
bonds (distance) P-C4' energy: -55.709
flat angles C4'-P-C4' energy: -62.229
flat angles P-C4'-P energy: -50.978
tors. eta vs tors. theta energy: -65.851
Dist. restrs. and SS energy: 2.740 (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: 10
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1341.008597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.008597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.994599 (E_RNA)
where:
Base-Base interactions energy: -983.108
where: short stacking energy: -387.098
Base-Backbone interact. energy: -0.858
local terms energy: -358.029132
where:
bonds (distance) C4'-P energy: -62.141
bonds (distance) P-C4' energy: -61.878
flat angles C4'-P-C4' energy: -72.480
flat angles P-C4'-P energy: -49.763
tors. eta vs tors. theta energy: -111.768
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: 2, replica: 9
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -1329.862737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.862737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.727487 (E_RNA)
where:
Base-Base interactions energy: -960.186
where: short stacking energy: -384.887
Base-Backbone interact. energy: -2.467
local terms energy: -368.073991
where:
bonds (distance) C4'-P energy: -55.864
bonds (distance) P-C4' energy: -59.259
flat angles C4'-P-C4' energy: -82.678
flat angles P-C4'-P energy: -56.199
tors. eta vs tors. theta energy: -114.074
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: 3, replica: 7
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -1242.722265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.722265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.921563 (E_RNA)
where:
Base-Base interactions energy: -872.077
where: short stacking energy: -352.578
Base-Backbone interact. energy: -0.192
local terms energy: -370.652383
where:
bonds (distance) C4'-P energy: -72.942
bonds (distance) P-C4' energy: -73.963
flat angles C4'-P-C4' energy: -73.297
flat angles P-C4'-P energy: -55.603
tors. eta vs tors. theta energy: -94.848
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -1187.225108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.225108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.232901 (E_RNA)
where:
Base-Base interactions energy: -851.209
where: short stacking energy: -360.432
Base-Backbone interact. energy: -0.232
local terms energy: -336.791334
where:
bonds (distance) C4'-P energy: -57.336
bonds (distance) P-C4' energy: -64.314
flat angles C4'-P-C4' energy: -65.749
flat angles P-C4'-P energy: -47.780
tors. eta vs tors. theta energy: -101.612
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -1142.617086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.617086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.320581 (E_RNA)
where:
Base-Base interactions energy: -806.174
where: short stacking energy: -361.878
Base-Backbone interact. energy: -0.888
local terms energy: -337.258709
where:
bonds (distance) C4'-P energy: -60.568
bonds (distance) P-C4' energy: -63.920
flat angles C4'-P-C4' energy: -65.643
flat angles P-C4'-P energy: -44.098
tors. eta vs tors. theta energy: -103.030
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -1115.930217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.930217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.500383 (E_RNA)
where:
Base-Base interactions energy: -785.448
where: short stacking energy: -323.540
Base-Backbone interact. energy: -1.208
local terms energy: -330.844790
where:
bonds (distance) C4'-P energy: -59.800
bonds (distance) P-C4' energy: -57.339
flat angles C4'-P-C4' energy: -71.442
flat angles P-C4'-P energy: -49.492
tors. eta vs tors. theta energy: -92.771
Dist. restrs. and SS energy: 1.570 (S_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: 289
Temperature: 1.200000
Total energy: -1069.923710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.923710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.253471 (E_RNA)
where:
Base-Base interactions energy: -773.948
where: short stacking energy: -314.477
Base-Backbone interact. energy: 0.161
local terms energy: -297.465672
where:
bonds (distance) C4'-P energy: -53.227
bonds (distance) P-C4' energy: -37.896
flat angles C4'-P-C4' energy: -68.117
flat angles P-C4'-P energy: -50.203
tors. eta vs tors. theta energy: -88.022
Dist. restrs. and SS energy: 1.330 (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: 289
Temperature: 1.250000
Total energy: -1108.345848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.345848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.363762 (E_RNA)
where:
Base-Base interactions energy: -785.227
where: short stacking energy: -321.414
Base-Backbone interact. energy: 1.444
local terms energy: -325.580921
where:
bonds (distance) C4'-P energy: -58.333
bonds (distance) P-C4' energy: -54.491
flat angles C4'-P-C4' energy: -70.220
flat angles P-C4'-P energy: -45.194
tors. eta vs tors. theta energy: -97.343
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: 9, replica: 4
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -969.275527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.275527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.628176 (E_RNA)
where:
Base-Base interactions energy: -682.062
where: short stacking energy: -275.699
Base-Backbone interact. energy: 3.426
local terms energy: -291.992592
where:
bonds (distance) C4'-P energy: -54.641
bonds (distance) P-C4' energy: -58.651
flat angles C4'-P-C4' energy: -62.440
flat angles P-C4'-P energy: -45.616
tors. eta vs tors. theta energy: -70.645
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -978.061714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.061714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.781373 (E_RNA)
where:
Base-Base interactions energy: -691.299
where: short stacking energy: -299.758
Base-Backbone interact. energy: -0.278
local terms energy: -288.204657
where:
bonds (distance) C4'-P energy: -47.093
bonds (distance) P-C4' energy: -68.836
flat angles C4'-P-C4' energy: -56.410
flat angles P-C4'-P energy: -49.223
tors. eta vs tors. theta energy: -66.643
Dist. restrs. and SS energy: 1.720 (S_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: 290
Temperature: 0.900000
Total energy: -1338.315414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.315414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.501442 (E_RNA)
where:
Base-Base interactions energy: -962.782
where: short stacking energy: -386.138
Base-Backbone interact. energy: -2.156
local terms energy: -374.562767
where:
bonds (distance) C4'-P energy: -62.856
bonds (distance) P-C4' energy: -64.888
flat angles C4'-P-C4' energy: -79.197
flat angles P-C4'-P energy: -57.327
tors. eta vs tors. theta energy: -110.295
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -1304.744537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.744537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.659240 (E_RNA)
where:
Base-Base interactions energy: -937.122
where: short stacking energy: -387.587
Base-Backbone interact. energy: -0.188
local terms energy: -368.348610
where:
bonds (distance) C4'-P energy: -54.199
bonds (distance) P-C4' energy: -70.209
flat angles C4'-P-C4' energy: -74.707
flat angles P-C4'-P energy: -58.467
tors. eta vs tors. theta energy: -110.766
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: 3, replica: 7
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -1246.407284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.407284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.319243 (E_RNA)
where:
Base-Base interactions energy: -900.549
where: short stacking energy: -369.178
Base-Backbone interact. energy: 0.858
local terms energy: -347.627813
where:
bonds (distance) C4'-P energy: -56.761
bonds (distance) P-C4' energy: -61.816
flat angles C4'-P-C4' energy: -70.192
flat angles P-C4'-P energy: -53.203
tors. eta vs tors. theta energy: -105.656
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: 6
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -1180.421420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.421420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.902560 (E_RNA)
where:
Base-Base interactions energy: -838.051
where: short stacking energy: -360.577
Base-Backbone interact. energy: -1.382
local terms energy: -342.470044
where:
bonds (distance) C4'-P energy: -58.024
bonds (distance) P-C4' energy: -59.643
flat angles C4'-P-C4' energy: -66.226
flat angles P-C4'-P energy: -53.153
tors. eta vs tors. theta energy: -105.425
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -1161.442321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.442321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.127762 (E_RNA)
where:
Base-Base interactions energy: -829.784
where: short stacking energy: -354.761
Base-Backbone interact. energy: 0.262
local terms energy: -333.606024
where:
bonds (distance) C4'-P energy: -38.433
bonds (distance) P-C4' energy: -69.516
flat angles C4'-P-C4' energy: -70.677
flat angles P-C4'-P energy: -55.238
tors. eta vs tors. theta energy: -99.742
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -1126.904957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.904957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.802438 (E_RNA)
where:
Base-Base interactions energy: -812.261
where: short stacking energy: -321.627
Base-Backbone interact. energy: 0.535
local terms energy: -316.077089
where:
bonds (distance) C4'-P energy: -48.826
bonds (distance) P-C4' energy: -52.210
flat angles C4'-P-C4' energy: -73.068
flat angles P-C4'-P energy: -53.379
tors. eta vs tors. theta energy: -88.594
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -1105.815563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.815563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.394204 (E_RNA)
where:
Base-Base interactions energy: -783.449
where: short stacking energy: -326.065
Base-Backbone interact. energy: -0.442
local terms energy: -323.503089
where:
bonds (distance) C4'-P energy: -43.726
bonds (distance) P-C4' energy: -58.260
flat angles C4'-P-C4' energy: -74.057
flat angles P-C4'-P energy: -47.521
tors. eta vs tors. theta energy: -99.939
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -1044.739458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.739458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.520614 (E_RNA)
where:
Base-Base interactions energy: -740.004
where: short stacking energy: -307.240
Base-Backbone interact. energy: 0.272
local terms energy: -306.788658
where:
bonds (distance) C4'-P energy: -57.967
bonds (distance) P-C4' energy: -50.901
flat angles C4'-P-C4' energy: -71.030
flat angles P-C4'-P energy: -41.560
tors. eta vs tors. theta energy: -85.331
Dist. restrs. and SS energy: 1.781 (S_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: 290
Temperature: 1.300000
Total energy: -950.697208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.697208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.220250 (E_RNA)
where:
Base-Base interactions energy: -662.142
where: short stacking energy: -269.129
Base-Backbone interact. energy: 0.856
local terms energy: -295.934520
where:
bonds (distance) C4'-P energy: -53.742
bonds (distance) P-C4' energy: -63.272
flat angles C4'-P-C4' energy: -67.311
flat angles P-C4'-P energy: -40.543
tors. eta vs tors. theta energy: -71.066
Dist. restrs. and SS energy: 6.523 (S_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: 290
Temperature: 1.350000
Total energy: -901.668819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.668819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.832193 (E_RNA)
where:
Base-Base interactions energy: -666.495
where: short stacking energy: -254.697
Base-Backbone interact. energy: -1.207
local terms energy: -235.130585
where:
bonds (distance) C4'-P energy: -35.948
bonds (distance) P-C4' energy: -47.877
flat angles C4'-P-C4' energy: -56.875
flat angles P-C4'-P energy: -42.842
tors. eta vs tors. theta energy: -51.589
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: 1, replica: 10
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1341.347711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.347711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.091262 (E_RNA)
where:
Base-Base interactions energy: -964.450
where: short stacking energy: -392.897
Base-Backbone interact. energy: -2.248
local terms energy: -375.392974
where:
bonds (distance) C4'-P energy: -61.366
bonds (distance) P-C4' energy: -68.004
flat angles C4'-P-C4' energy: -79.396
flat angles P-C4'-P energy: -52.951
tors. eta vs tors. theta energy: -113.676
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: 2, replica: 9
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -1317.038581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1317.038581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.933286 (E_RNA)
where:
Base-Base interactions energy: -944.155
where: short stacking energy: -385.629
Base-Backbone interact. energy: -1.720
local terms energy: -372.057943
where:
bonds (distance) C4'-P energy: -63.634
bonds (distance) P-C4' energy: -68.673
flat angles C4'-P-C4' energy: -77.207
flat angles P-C4'-P energy: -53.362
tors. eta vs tors. theta energy: -109.183
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: 3, replica: 7
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -1234.402464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.402464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.679222 (E_RNA)
where:
Base-Base interactions energy: -898.428
where: short stacking energy: -372.477
Base-Backbone interact. energy: -1.403
local terms energy: -334.848537
where:
bonds (distance) C4'-P energy: -58.622
bonds (distance) P-C4' energy: -61.120
flat angles C4'-P-C4' energy: -69.750
flat angles P-C4'-P energy: -47.470
tors. eta vs tors. theta energy: -97.888
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: 6
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -1178.441889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.441889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.152005 (E_RNA)
where:
Base-Base interactions energy: -830.829
where: short stacking energy: -339.673
Base-Backbone interact. energy: -0.776
local terms energy: -347.547501
where:
bonds (distance) C4'-P energy: -61.369
bonds (distance) P-C4' energy: -58.446
flat angles C4'-P-C4' energy: -73.545
flat angles P-C4'-P energy: -55.057
tors. eta vs tors. theta energy: -99.130
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: 5
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -1143.516819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.516819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.811849 (E_RNA)
where:
Base-Base interactions energy: -813.588
where: short stacking energy: -342.600
Base-Backbone interact. energy: 0.507
local terms energy: -331.731094
where:
bonds (distance) C4'-P energy: -58.820
bonds (distance) P-C4' energy: -65.854
flat angles C4'-P-C4' energy: -65.346
flat angles P-C4'-P energy: -48.899
tors. eta vs tors. theta energy: -92.812
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: 6, replica: 8
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -1155.581161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.581161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.764691 (E_RNA)
where:
Base-Base interactions energy: -815.780
where: short stacking energy: -348.787
Base-Backbone interact. energy: 0.603
local terms energy: -341.588585
where:
bonds (distance) C4'-P energy: -57.870
bonds (distance) P-C4' energy: -63.826
flat angles C4'-P-C4' energy: -69.620
flat angles P-C4'-P energy: -46.350
tors. eta vs tors. theta energy: -103.923
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: 1
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -1104.475943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.475943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.942671 (E_RNA)
where:
Base-Base interactions energy: -790.979
where: short stacking energy: -329.985
Base-Backbone interact. energy: -3.058
local terms energy: -311.905005
where:
bonds (distance) C4'-P energy: -49.273
bonds (distance) P-C4' energy: -56.971
flat angles C4'-P-C4' energy: -66.516
flat angles P-C4'-P energy: -49.875
tors. eta vs tors. theta energy: -89.270
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: 8, replica: 2
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -999.247805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.247805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.312292 (E_RNA)
where:
Base-Base interactions energy: -706.492
where: short stacking energy: -278.296
Base-Backbone interact. energy: 0.526
local terms energy: -294.345462
where:
bonds (distance) C4'-P energy: -56.340
bonds (distance) P-C4' energy: -63.495
flat angles C4'-P-C4' energy: -66.916
flat angles P-C4'-P energy: -40.275
tors. eta vs tors. theta energy: -67.320
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -980.027695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.027695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.711269 (E_RNA)
where:
Base-Base interactions energy: -693.810
where: short stacking energy: -281.983
Base-Backbone interact. energy: 4.315
local terms energy: -292.215939
where:
bonds (distance) C4'-P energy: -50.378
bonds (distance) P-C4' energy: -58.353
flat angles C4'-P-C4' energy: -65.661
flat angles P-C4'-P energy: -44.646
tors. eta vs tors. theta energy: -73.178
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -939.093863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.093863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.465483 (E_RNA)
where:
Base-Base interactions energy: -671.323
where: short stacking energy: -262.158
Base-Backbone interact. energy: 2.082
local terms energy: -271.224432
where:
bonds (distance) C4'-P energy: -50.414
bonds (distance) P-C4' energy: -59.246
flat angles C4'-P-C4' energy: -62.689
flat angles P-C4'-P energy: -32.218
tors. eta vs tors. theta energy: -66.659
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: 1, replica: 9
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -1335.279497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.279497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.214085 (E_RNA)
where:
Base-Base interactions energy: -944.672
where: short stacking energy: -387.051
Base-Backbone interact. energy: -2.725
local terms energy: -388.817124
where:
bonds (distance) C4'-P energy: -64.706
bonds (distance) P-C4' energy: -72.204
flat angles C4'-P-C4' energy: -83.571
flat angles P-C4'-P energy: -59.953
tors. eta vs tors. theta energy: -108.384
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: 2, replica: 10
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -1319.119982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.119982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.680772 (E_RNA)
where:
Base-Base interactions energy: -937.026
where: short stacking energy: -388.928
Base-Backbone interact. energy: -2.878
local terms energy: -379.776548
where:
bonds (distance) C4'-P energy: -65.187
bonds (distance) P-C4' energy: -74.572
flat angles C4'-P-C4' energy: -70.327
flat angles P-C4'-P energy: -52.863
tors. eta vs tors. theta energy: -116.827
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: 7
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -1250.866412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.866412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.403077 (E_RNA)
where:
Base-Base interactions energy: -882.147
where: short stacking energy: -360.177
Base-Backbone interact. energy: -1.192
local terms energy: -368.063744
where:
bonds (distance) C4'-P energy: -62.753
bonds (distance) P-C4' energy: -60.961
flat angles C4'-P-C4' energy: -78.835
flat angles P-C4'-P energy: -59.575
tors. eta vs tors. theta energy: -105.939
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: 4, replica: 6
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -1195.894225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.894225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.013393 (E_RNA)
where:
Base-Base interactions energy: -842.309
where: short stacking energy: -350.195
Base-Backbone interact. energy: -0.672
local terms energy: -354.033044
where:
bonds (distance) C4'-P energy: -63.042
bonds (distance) P-C4' energy: -66.775
flat angles C4'-P-C4' energy: -77.604
flat angles P-C4'-P energy: -42.902
tors. eta vs tors. theta energy: -103.710
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: 5, replica: 8
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -1185.282619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.282619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.252137 (E_RNA)
where:
Base-Base interactions energy: -834.558
where: short stacking energy: -349.309
Base-Backbone interact. energy: -1.701
local terms energy: -349.993819
where:
bonds (distance) C4'-P energy: -58.170
bonds (distance) P-C4' energy: -63.956
flat angles C4'-P-C4' energy: -78.120
flat angles P-C4'-P energy: -47.570
tors. eta vs tors. theta energy: -102.178
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: 6, replica: 5
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -1121.978045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.978045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.067677 (E_RNA)
where:
Base-Base interactions energy: -781.476
where: short stacking energy: -342.304
Base-Backbone interact. energy: -0.176
local terms energy: -342.416273
where:
bonds (distance) C4'-P energy: -59.247
bonds (distance) P-C4' energy: -61.423
flat angles C4'-P-C4' energy: -73.947
flat angles P-C4'-P energy: -56.301
tors. eta vs tors. theta energy: -91.498
Dist. restrs. and SS energy: 2.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -1110.311193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.311193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.933799 (E_RNA)
where:
Base-Base interactions energy: -793.871
where: short stacking energy: -331.082
Base-Backbone interact. energy: 1.237
local terms energy: -320.300232
where:
bonds (distance) C4'-P energy: -53.353
bonds (distance) P-C4' energy: -62.085
flat angles C4'-P-C4' energy: -68.218
flat angles P-C4'-P energy: -43.445
tors. eta vs tors. theta energy: -93.199
Dist. restrs. and SS energy: 2.623 (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: 2
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -1006.023382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.023382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.882035 (E_RNA)
where:
Base-Base interactions energy: -722.004
where: short stacking energy: -298.089
Base-Backbone interact. energy: 1.503
local terms energy: -288.381099
where:
bonds (distance) C4'-P energy: -44.658
bonds (distance) P-C4' energy: -60.964
flat angles C4'-P-C4' energy: -62.185
flat angles P-C4'-P energy: -41.479
tors. eta vs tors. theta energy: -79.095
Dist. restrs. and SS energy: 2.859 (S_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: 292
Temperature: 1.300000
Total energy: -977.330711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.330711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.656071 (E_RNA)
where:
Base-Base interactions energy: -691.864
where: short stacking energy: -294.779
Base-Backbone interact. energy: 0.281
local terms energy: -288.072561
where:
bonds (distance) C4'-P energy: -54.971
bonds (distance) P-C4' energy: -52.758
flat angles C4'-P-C4' energy: -64.661
flat angles P-C4'-P energy: -40.970
tors. eta vs tors. theta energy: -74.712
Dist. restrs. and SS energy: 2.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -919.612597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.612597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.051578 (E_RNA)
where:
Base-Base interactions energy: -669.761
where: short stacking energy: -277.582
Base-Backbone interact. energy: 0.267
local terms energy: -253.558272
where:
bonds (distance) C4'-P energy: -42.220
bonds (distance) P-C4' energy: -39.008
flat angles C4'-P-C4' energy: -55.732
flat angles P-C4'-P energy: -41.011
tors. eta vs tors. theta energy: -75.588
Dist. restrs. and SS energy: 3.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -1346.514613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.514613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.894284 (E_RNA)
where:
Base-Base interactions energy: -962.239
where: short stacking energy: -379.884
Base-Backbone interact. energy: -0.220
local terms energy: -384.434561
where:
bonds (distance) C4'-P energy: -69.404
bonds (distance) P-C4' energy: -68.317
flat angles C4'-P-C4' energy: -78.702
flat angles P-C4'-P energy: -56.323
tors. eta vs tors. theta energy: -111.688
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: 10
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -1330.484239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.484239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1330.940838 (E_RNA)
where:
Base-Base interactions energy: -974.356
where: short stacking energy: -382.738
Base-Backbone interact. energy: -3.833
local terms energy: -352.751961
where:
bonds (distance) C4'-P energy: -62.791
bonds (distance) P-C4' energy: -54.332
flat angles C4'-P-C4' energy: -77.089
flat angles P-C4'-P energy: -47.521
tors. eta vs tors. theta energy: -111.019
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: 293
Temperature: 1.000000
Total energy: -1248.057739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.057739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.206842 (E_RNA)
where:
Base-Base interactions energy: -901.778
where: short stacking energy: -360.720
Base-Backbone interact. energy: -0.962
local terms energy: -345.466465
where:
bonds (distance) C4'-P energy: -59.917
bonds (distance) P-C4' energy: -63.742
flat angles C4'-P-C4' energy: -76.197
flat angles P-C4'-P energy: -46.770
tors. eta vs tors. theta energy: -98.840
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -1204.619567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.619567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.471315 (E_RNA)
where:
Base-Base interactions energy: -855.792
where: short stacking energy: -370.308
Base-Backbone interact. energy: -0.109
local terms energy: -349.570490
where:
bonds (distance) C4'-P energy: -56.915
bonds (distance) P-C4' energy: -59.240
flat angles C4'-P-C4' energy: -78.879
flat angles P-C4'-P energy: -52.336
tors. eta vs tors. theta energy: -102.200
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: 5, replica: 6
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -1147.290343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.290343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.320817 (E_RNA)
where:
Base-Base interactions energy: -809.843
where: short stacking energy: -352.483
Base-Backbone interact. energy: 0.646
local terms energy: -340.123576
where:
bonds (distance) C4'-P energy: -59.361
bonds (distance) P-C4' energy: -70.577
flat angles C4'-P-C4' energy: -67.648
flat angles P-C4'-P energy: -46.270
tors. eta vs tors. theta energy: -96.267
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -1142.964762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.964762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.786474 (E_RNA)
where:
Base-Base interactions energy: -800.171
where: short stacking energy: -332.936
Base-Backbone interact. energy: -0.324
local terms energy: -343.292085
where:
bonds (distance) C4'-P energy: -62.044
bonds (distance) P-C4' energy: -61.775
flat angles C4'-P-C4' energy: -79.750
flat angles P-C4'-P energy: -47.746
tors. eta vs tors. theta energy: -91.976
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: 7, replica: 1
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -1096.555436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.555436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.820840 (E_RNA)
where:
Base-Base interactions energy: -791.670
where: short stacking energy: -328.108
Base-Backbone interact. energy: 0.234
local terms energy: -306.385182
where:
bonds (distance) C4'-P energy: -47.103
bonds (distance) P-C4' energy: -50.134
flat angles C4'-P-C4' energy: -63.582
flat angles P-C4'-P energy: -50.445
tors. eta vs tors. theta energy: -95.121
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: 8, replica: 2
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -1024.707904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.707904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.750712 (E_RNA)
where:
Base-Base interactions energy: -720.178
where: short stacking energy: -303.696
Base-Backbone interact. energy: 0.214
local terms energy: -306.786188
where:
bonds (distance) C4'-P energy: -49.485
bonds (distance) P-C4' energy: -52.275
flat angles C4'-P-C4' energy: -74.077
flat angles P-C4'-P energy: -53.406
tors. eta vs tors. theta energy: -77.544
Dist. restrs. and SS energy: 2.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -951.783913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.783913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.819973 (E_RNA)
where:
Base-Base interactions energy: -670.945
where: short stacking energy: -274.801
Base-Backbone interact. energy: 2.187
local terms energy: -285.061272
where:
bonds (distance) C4'-P energy: -56.626
bonds (distance) P-C4' energy: -54.868
flat angles C4'-P-C4' energy: -62.021
flat angles P-C4'-P energy: -42.766
tors. eta vs tors. theta energy: -68.781
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: 10, replica: 3
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -930.028773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.028773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.814555 (E_RNA)
where:
Base-Base interactions energy: -671.161
where: short stacking energy: -265.521
Base-Backbone interact. energy: -1.152
local terms energy: -261.500911
where:
bonds (distance) C4'-P energy: -49.373
bonds (distance) P-C4' energy: -52.196
flat angles C4'-P-C4' energy: -61.307
flat angles P-C4'-P energy: -33.551
tors. eta vs tors. theta energy: -65.074
Dist. restrs. and SS energy: 3.786 (S_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: 294
Temperature: 0.900000
Total energy: -1331.861265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.861265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.378472 (E_RNA)
where:
Base-Base interactions energy: -945.469
where: short stacking energy: -367.655
Base-Backbone interact. energy: -2.235
local terms energy: -385.674696
where:
bonds (distance) C4'-P energy: -69.825
bonds (distance) P-C4' energy: -71.111
flat angles C4'-P-C4' energy: -78.348
flat angles P-C4'-P energy: -57.208
tors. eta vs tors. theta energy: -109.182
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: 2, replica: 9
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -1324.090402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1324.090402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1325.213421 (E_RNA)
where:
Base-Base interactions energy: -937.118
where: short stacking energy: -372.939
Base-Backbone interact. energy: -1.213
local terms energy: -386.881570
where:
bonds (distance) C4'-P energy: -79.819
bonds (distance) P-C4' energy: -62.173
flat angles C4'-P-C4' energy: -79.372
flat angles P-C4'-P energy: -57.847
tors. eta vs tors. theta energy: -107.670
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: 3, replica: 7
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -1225.545927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.545927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.349700 (E_RNA)
where:
Base-Base interactions energy: -874.373
where: short stacking energy: -361.983
Base-Backbone interact. energy: -0.179
local terms energy: -352.797347
where:
bonds (distance) C4'-P energy: -66.778
bonds (distance) P-C4' energy: -59.548
flat angles C4'-P-C4' energy: -78.420
flat angles P-C4'-P energy: -46.257
tors. eta vs tors. theta energy: -101.794
Dist. restrs. and SS energy: 1.804 (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: 8
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -1173.702749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.702749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.122686 (E_RNA)
where:
Base-Base interactions energy: -808.826
where: short stacking energy: -343.483
Base-Backbone interact. energy: -0.760
local terms energy: -365.535907
where:
bonds (distance) C4'-P energy: -73.635
bonds (distance) P-C4' energy: -70.502
flat angles C4'-P-C4' energy: -73.307
flat angles P-C4'-P energy: -52.794
tors. eta vs tors. theta energy: -95.298
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: 5, replica: 5
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -1121.459767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.459767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.229446 (E_RNA)
where:
Base-Base interactions energy: -783.176
where: short stacking energy: -332.333
Base-Backbone interact. energy: -0.826
local terms energy: -338.226740
where:
bonds (distance) C4'-P energy: -64.602
bonds (distance) P-C4' energy: -62.391
flat angles C4'-P-C4' energy: -67.141
flat angles P-C4'-P energy: -50.475
tors. eta vs tors. theta energy: -93.617
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: 6, replica: 6
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -1111.253074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.253074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.729707 (E_RNA)
where:
Base-Base interactions energy: -786.436
where: short stacking energy: -323.392
Base-Backbone interact. energy: -0.867
local terms energy: -325.426467
where:
bonds (distance) C4'-P energy: -63.988
bonds (distance) P-C4' energy: -55.863
flat angles C4'-P-C4' energy: -70.522
flat angles P-C4'-P energy: -36.437
tors. eta vs tors. theta energy: -98.616
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -1058.473409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.473409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.061258 (E_RNA)
where:
Base-Base interactions energy: -747.968
where: short stacking energy: -309.066
Base-Backbone interact. energy: -0.562
local terms energy: -310.531687
where:
bonds (distance) C4'-P energy: -51.848
bonds (distance) P-C4' energy: -61.875
flat angles C4'-P-C4' energy: -66.245
flat angles P-C4'-P energy: -38.245
tors. eta vs tors. theta energy: -92.318
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -1008.668062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.668062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.334550 (E_RNA)
where:
Base-Base interactions energy: -707.832
where: short stacking energy: -288.957
Base-Backbone interact. energy: 1.075
local terms energy: -303.576955
where:
bonds (distance) C4'-P energy: -62.823
bonds (distance) P-C4' energy: -60.198
flat angles C4'-P-C4' energy: -56.423
flat angles P-C4'-P energy: -47.377
tors. eta vs tors. theta energy: -76.756
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -968.305676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.305676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.723401 (E_RNA)
where:
Base-Base interactions energy: -687.191
where: short stacking energy: -290.286
Base-Backbone interact. energy: 2.349
local terms energy: -285.881151
where:
bonds (distance) C4'-P energy: -43.153
bonds (distance) P-C4' energy: -57.781
flat angles C4'-P-C4' energy: -65.898
flat angles P-C4'-P energy: -38.508
tors. eta vs tors. theta energy: -80.542
Dist. restrs. and SS energy: 2.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -962.337471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.337471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.021355 (E_RNA)
where:
Base-Base interactions energy: -683.295
where: short stacking energy: -282.154
Base-Backbone interact. energy: -1.517
local terms energy: -279.209192
where:
bonds (distance) C4'-P energy: -38.742
bonds (distance) P-C4' energy: -64.686
flat angles C4'-P-C4' energy: -66.576
flat angles P-C4'-P energy: -38.183
tors. eta vs tors. theta energy: -71.023
Dist. restrs. and SS energy: 1.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -1346.851320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.851320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.866489 (E_RNA)
where:
Base-Base interactions energy: -966.347
where: short stacking energy: -375.149
Base-Backbone interact. energy: -1.290
local terms energy: -380.229892
where:
bonds (distance) C4'-P energy: -58.734
bonds (distance) P-C4' energy: -75.517
flat angles C4'-P-C4' energy: -73.952
flat angles P-C4'-P energy: -57.410
tors. eta vs tors. theta energy: -114.618
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -1319.911551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.911551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.759481 (E_RNA)
where:
Base-Base interactions energy: -948.866
where: short stacking energy: -378.755
Base-Backbone interact. energy: -2.648
local terms energy: -369.246124
where:
bonds (distance) C4'-P energy: -62.385
bonds (distance) P-C4' energy: -70.951
flat angles C4'-P-C4' energy: -78.840
flat angles P-C4'-P energy: -52.342
tors. eta vs tors. theta energy: -104.728
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: 3, replica: 7
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -1226.271510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.271510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.625845 (E_RNA)
where:
Base-Base interactions energy: -868.215
where: short stacking energy: -359.549
Base-Backbone interact. energy: -0.263
local terms energy: -359.148066
where:
bonds (distance) C4'-P energy: -68.794
bonds (distance) P-C4' energy: -63.622
flat angles C4'-P-C4' energy: -80.319
flat angles P-C4'-P energy: -51.701
tors. eta vs tors. theta energy: -94.713
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: 4, replica: 8
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -1193.059693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.059693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.990373 (E_RNA)
where:
Base-Base interactions energy: -840.039
where: short stacking energy: -352.086
Base-Backbone interact. energy: 1.723
local terms energy: -355.673836
where:
bonds (distance) C4'-P energy: -57.392
bonds (distance) P-C4' energy: -69.514
flat angles C4'-P-C4' energy: -78.111
flat angles P-C4'-P energy: -51.202
tors. eta vs tors. theta energy: -99.454
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: 5, replica: 5
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -1121.249892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.249892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.293840 (E_RNA)
where:
Base-Base interactions energy: -790.135
where: short stacking energy: -334.776
Base-Backbone interact. energy: -0.217
local terms energy: -331.941417
where:
bonds (distance) C4'-P energy: -58.816
bonds (distance) P-C4' energy: -63.686
flat angles C4'-P-C4' energy: -71.507
flat angles P-C4'-P energy: -40.513
tors. eta vs tors. theta energy: -97.418
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: 6, replica: 6
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -1079.336100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.336100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.249238 (E_RNA)
where:
Base-Base interactions energy: -757.810
where: short stacking energy: -327.249
Base-Backbone interact. energy: -2.826
local terms energy: -320.613095
where:
bonds (distance) C4'-P energy: -55.920
bonds (distance) P-C4' energy: -58.003
flat angles C4'-P-C4' energy: -73.828
flat angles P-C4'-P energy: -42.870
tors. eta vs tors. theta energy: -89.992
Dist. restrs. and SS energy: 1.913 (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: 1
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -1087.518262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.518262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.317908 (E_RNA)
where:
Base-Base interactions energy: -757.215
where: short stacking energy: -313.694
Base-Backbone interact. energy: 2.242
local terms energy: -334.345589
where:
bonds (distance) C4'-P energy: -60.442
bonds (distance) P-C4' energy: -64.290
flat angles C4'-P-C4' energy: -74.434
flat angles P-C4'-P energy: -44.696
tors. eta vs tors. theta energy: -90.483
Dist. restrs. and SS energy: 1.800 (S_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: 295
Temperature: 1.250000
Total energy: -1026.783434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.783434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.590879 (E_RNA)
where:
Base-Base interactions energy: -719.066
where: short stacking energy: -296.533
Base-Backbone interact. energy: -0.644
local terms energy: -307.880537
where:
bonds (distance) C4'-P energy: -43.960
bonds (distance) P-C4' energy: -62.875
flat angles C4'-P-C4' energy: -68.766
flat angles P-C4'-P energy: -45.949
tors. eta vs tors. theta energy: -86.331
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: 295
Temperature: 1.300000
Total energy: -942.222238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.222238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.199366 (E_RNA)
where:
Base-Base interactions energy: -667.257
where: short stacking energy: -271.770
Base-Backbone interact. energy: 1.041
local terms energy: -279.085956
where:
bonds (distance) C4'-P energy: -52.740
bonds (distance) P-C4' energy: -56.178
flat angles C4'-P-C4' energy: -62.554
flat angles P-C4'-P energy: -41.461
tors. eta vs tors. theta energy: -66.153
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -946.694770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.694770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.597647 (E_RNA)
where:
Base-Base interactions energy: -686.760
where: short stacking energy: -269.079
Base-Backbone interact. energy: 0.009
local terms energy: -263.846887
where:
bonds (distance) C4'-P energy: -41.828
bonds (distance) P-C4' energy: -56.779
flat angles C4'-P-C4' energy: -59.232
flat angles P-C4'-P energy: -37.990
tors. eta vs tors. theta energy: -68.018
Dist. restrs. and SS energy: 3.903 (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: 10
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1358.501999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.501999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.961537 (E_RNA)
where:
Base-Base interactions energy: -969.667
where: short stacking energy: -391.560
Base-Backbone interact. energy: -1.147
local terms energy: -388.147711
where:
bonds (distance) C4'-P energy: -60.063
bonds (distance) P-C4' energy: -77.260
flat angles C4'-P-C4' energy: -80.742
flat angles P-C4'-P energy: -59.188
tors. eta vs tors. theta energy: -110.896
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -1305.571997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.571997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.118705 (E_RNA)
where:
Base-Base interactions energy: -935.858
where: short stacking energy: -374.102
Base-Backbone interact. energy: -1.876
local terms energy: -368.384885
where:
bonds (distance) C4'-P energy: -71.666
bonds (distance) P-C4' energy: -67.827
flat angles C4'-P-C4' energy: -70.352
flat angles P-C4'-P energy: -51.928
tors. eta vs tors. theta energy: -106.612
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: 3, replica: 7
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -1233.060121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.060121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.375815 (E_RNA)
where:
Base-Base interactions energy: -890.874
where: short stacking energy: -361.840
Base-Backbone interact. energy: -0.707
local terms energy: -341.795529
where:
bonds (distance) C4'-P energy: -62.138
bonds (distance) P-C4' energy: -62.929
flat angles C4'-P-C4' energy: -69.533
flat angles P-C4'-P energy: -45.701
tors. eta vs tors. theta energy: -101.494
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -1203.368751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.368751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.315889 (E_RNA)
where:
Base-Base interactions energy: -843.494
where: short stacking energy: -362.337
Base-Backbone interact. energy: 0.385
local terms energy: -361.206596
where:
bonds (distance) C4'-P energy: -62.591
bonds (distance) P-C4' energy: -65.586
flat angles C4'-P-C4' energy: -72.051
flat angles P-C4'-P energy: -52.085
tors. eta vs tors. theta energy: -108.894
Dist. restrs. and SS energy: 0.947 (S_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: 296
Temperature: 1.100000
Total energy: -1116.101482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.101482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.955899 (E_RNA)
where:
Base-Base interactions energy: -777.163
where: short stacking energy: -333.431
Base-Backbone interact. energy: -1.430
local terms energy: -338.363264
where:
bonds (distance) C4'-P energy: -58.089
bonds (distance) P-C4' energy: -65.308
flat angles C4'-P-C4' energy: -68.913
flat angles P-C4'-P energy: -49.615
tors. eta vs tors. theta energy: -96.438
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -1072.443262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.443262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.276081 (E_RNA)
where:
Base-Base interactions energy: -757.339
where: short stacking energy: -329.093
Base-Backbone interact. energy: 1.159
local terms energy: -318.095305
where:
bonds (distance) C4'-P energy: -53.180
bonds (distance) P-C4' energy: -59.196
flat angles C4'-P-C4' energy: -66.349
flat angles P-C4'-P energy: -46.251
tors. eta vs tors. theta energy: -93.119
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: 7, replica: 2
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -1034.146350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.146350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.832046 (E_RNA)
where:
Base-Base interactions energy: -720.923
where: short stacking energy: -301.915
Base-Backbone interact. energy: 0.034
local terms energy: -314.942373
where:
bonds (distance) C4'-P energy: -49.283
bonds (distance) P-C4' energy: -64.330
flat angles C4'-P-C4' energy: -75.212
flat angles P-C4'-P energy: -41.144
tors. eta vs tors. theta energy: -84.973
Dist. restrs. and SS energy: 1.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -1010.559706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.559706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.635708 (E_RNA)
where:
Base-Base interactions energy: -719.904
where: short stacking energy: -287.507
Base-Backbone interact. energy: -0.739
local terms energy: -290.992657
where:
bonds (distance) C4'-P energy: -62.299
bonds (distance) P-C4' energy: -49.216
flat angles C4'-P-C4' energy: -58.226
flat angles P-C4'-P energy: -40.653
tors. eta vs tors. theta energy: -80.598
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: 9, replica: 3
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -955.037550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.037550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.955796 (E_RNA)
where:
Base-Base interactions energy: -694.321
where: short stacking energy: -289.585
Base-Backbone interact. energy: -2.308
local terms energy: -262.326406
where:
bonds (distance) C4'-P energy: -32.361
bonds (distance) P-C4' energy: -47.868
flat angles C4'-P-C4' energy: -69.891
flat angles P-C4'-P energy: -41.979
tors. eta vs tors. theta energy: -70.227
Dist. restrs. and SS energy: 3.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -922.814408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.814408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.973280 (E_RNA)
where:
Base-Base interactions energy: -660.289
where: short stacking energy: -263.183
Base-Backbone interact. energy: -0.062
local terms energy: -265.622157
where:
bonds (distance) C4'-P energy: -48.455
bonds (distance) P-C4' energy: -53.394
flat angles C4'-P-C4' energy: -65.599
flat angles P-C4'-P energy: -32.307
tors. eta vs tors. theta energy: -65.866
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: 1, replica: 10
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1344.850155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.850155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.525968 (E_RNA)
where:
Base-Base interactions energy: -957.975
where: short stacking energy: -382.859
Base-Backbone interact. energy: -1.864
local terms energy: -385.686760
where:
bonds (distance) C4'-P energy: -66.434
bonds (distance) P-C4' energy: -71.204
flat angles C4'-P-C4' energy: -77.797
flat angles P-C4'-P energy: -58.954
tors. eta vs tors. theta energy: -111.297
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: 9
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -1313.493736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.493736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.802379 (E_RNA)
where:
Base-Base interactions energy: -941.594
where: short stacking energy: -377.875
Base-Backbone interact. energy: -0.580
local terms energy: -371.628084
where:
bonds (distance) C4'-P energy: -66.024
bonds (distance) P-C4' energy: -68.908
flat angles C4'-P-C4' energy: -78.192
flat angles P-C4'-P energy: -55.584
tors. eta vs tors. theta energy: -102.921
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -1242.460784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.460784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.039695 (E_RNA)
where:
Base-Base interactions energy: -891.117
where: short stacking energy: -371.144
Base-Backbone interact. energy: -0.549
local terms energy: -351.373837
where:
bonds (distance) C4'-P energy: -52.799
bonds (distance) P-C4' energy: -66.173
flat angles C4'-P-C4' energy: -76.569
flat angles P-C4'-P energy: -48.376
tors. eta vs tors. theta energy: -107.457
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: 4, replica: 5
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -1131.106265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.106265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.332976 (E_RNA)
where:
Base-Base interactions energy: -788.624
where: short stacking energy: -333.692
Base-Backbone interact. energy: 0.401
local terms energy: -344.109538
where:
bonds (distance) C4'-P energy: -60.202
bonds (distance) P-C4' energy: -64.857
flat angles C4'-P-C4' energy: -71.341
flat angles P-C4'-P energy: -56.211
tors. eta vs tors. theta energy: -91.499
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: 5, replica: 8
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -1163.644984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.644984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.879686 (E_RNA)
where:
Base-Base interactions energy: -818.885
where: short stacking energy: -352.823
Base-Backbone interact. energy: -0.576
local terms energy: -345.418685
where:
bonds (distance) C4'-P energy: -57.882
bonds (distance) P-C4' energy: -47.379
flat angles C4'-P-C4' energy: -81.490
flat angles P-C4'-P energy: -57.261
tors. eta vs tors. theta energy: -101.406
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: 6, replica: 6
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -1114.772899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.772899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.030185 (E_RNA)
where:
Base-Base interactions energy: -770.578
where: short stacking energy: -324.060
Base-Backbone interact. energy: -0.477
local terms energy: -344.975668
where:
bonds (distance) C4'-P energy: -65.043
bonds (distance) P-C4' energy: -56.481
flat angles C4'-P-C4' energy: -76.831
flat angles P-C4'-P energy: -50.184
tors. eta vs tors. theta energy: -96.438
Dist. restrs. and SS energy: 1.257 (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: 2
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -1046.434121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.434121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.390599 (E_RNA)
where:
Base-Base interactions energy: -730.377
where: short stacking energy: -294.494
Base-Backbone interact. energy: 3.385
local terms energy: -320.398625
where:
bonds (distance) C4'-P energy: -63.180
bonds (distance) P-C4' energy: -57.514
flat angles C4'-P-C4' energy: -67.600
flat angles P-C4'-P energy: -54.227
tors. eta vs tors. theta energy: -77.876
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: 8, replica: 1
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -1038.027682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.027682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.541380 (E_RNA)
where:
Base-Base interactions energy: -754.236
where: short stacking energy: -315.547
Base-Backbone interact. energy: 1.558
local terms energy: -286.862552
where:
bonds (distance) C4'-P energy: -46.413
bonds (distance) P-C4' energy: -48.106
flat angles C4'-P-C4' energy: -57.927
flat angles P-C4'-P energy: -45.213
tors. eta vs tors. theta energy: -89.204
Dist. restrs. and SS energy: 1.514 (S_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: 297
Temperature: 1.300000
Total energy: -960.799602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.799602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.699259 (E_RNA)
where:
Base-Base interactions energy: -697.834
where: short stacking energy: -270.709
Base-Backbone interact. energy: -0.669
local terms energy: -265.197087
where:
bonds (distance) C4'-P energy: -35.039
bonds (distance) P-C4' energy: -57.276
flat angles C4'-P-C4' energy: -70.390
flat angles P-C4'-P energy: -37.440
tors. eta vs tors. theta energy: -65.052
Dist. restrs. and SS energy: 2.900 (S_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: 297
Temperature: 1.350000
Total energy: -919.420320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.420320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.326063 (E_RNA)
where:
Base-Base interactions energy: -656.693
where: short stacking energy: -262.329
Base-Backbone interact. energy: 1.146
local terms energy: -266.778910
where:
bonds (distance) C4'-P energy: -42.032
bonds (distance) P-C4' energy: -54.484
flat angles C4'-P-C4' energy: -68.469
flat angles P-C4'-P energy: -37.298
tors. eta vs tors. theta energy: -64.496
Dist. restrs. and SS energy: 2.906 (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: 10
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -1360.744365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.744365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.002077 (E_RNA)
where:
Base-Base interactions energy: -981.820
where: short stacking energy: -381.084
Base-Backbone interact. energy: -1.742
local terms energy: -377.439923
where:
bonds (distance) C4'-P energy: -72.349
bonds (distance) P-C4' energy: -63.487
flat angles C4'-P-C4' energy: -74.922
flat angles P-C4'-P energy: -58.535
tors. eta vs tors. theta energy: -108.147
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -1323.333546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.333546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.194895 (E_RNA)
where:
Base-Base interactions energy: -953.507
where: short stacking energy: -390.539
Base-Backbone interact. energy: -1.453
local terms energy: -369.235022
where:
bonds (distance) C4'-P energy: -66.410
bonds (distance) P-C4' energy: -61.006
flat angles C4'-P-C4' energy: -73.398
flat angles P-C4'-P energy: -57.204
tors. eta vs tors. theta energy: -111.217
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: 3, replica: 7
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -1253.625770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.625770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.022824 (E_RNA)
where:
Base-Base interactions energy: -891.412
where: short stacking energy: -366.819
Base-Backbone interact. energy: -0.680
local terms energy: -361.930841
where:
bonds (distance) C4'-P energy: -71.212
bonds (distance) P-C4' energy: -56.795
flat angles C4'-P-C4' energy: -75.047
flat angles P-C4'-P energy: -58.161
tors. eta vs tors. theta energy: -100.716
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -1123.361368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.361368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.854976 (E_RNA)
where:
Base-Base interactions energy: -778.697
where: short stacking energy: -322.390
Base-Backbone interact. energy: -1.338
local terms energy: -344.820397
where:
bonds (distance) C4'-P energy: -55.968
bonds (distance) P-C4' energy: -62.429
flat angles C4'-P-C4' energy: -76.282
flat angles P-C4'-P energy: -62.354
tors. eta vs tors. theta energy: -87.786
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: 5, replica: 8
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -1130.845622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.845622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.668213 (E_RNA)
where:
Base-Base interactions energy: -807.747
where: short stacking energy: -352.376
Base-Backbone interact. energy: -0.860
local terms energy: -324.061210
where:
bonds (distance) C4'-P energy: -59.691
bonds (distance) P-C4' energy: -55.499
flat angles C4'-P-C4' energy: -69.309
flat angles P-C4'-P energy: -45.391
tors. eta vs tors. theta energy: -94.171
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -1089.180914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.180914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.983990 (E_RNA)
where:
Base-Base interactions energy: -782.700
where: short stacking energy: -321.706
Base-Backbone interact. energy: -0.572
local terms energy: -306.711689
where:
bonds (distance) C4'-P energy: -51.030
bonds (distance) P-C4' energy: -60.330
flat angles C4'-P-C4' energy: -67.289
flat angles P-C4'-P energy: -45.078
tors. eta vs tors. theta energy: -82.984
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: 1
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -1064.775030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.775030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.627635 (E_RNA)
where:
Base-Base interactions energy: -757.085
where: short stacking energy: -306.747
Base-Backbone interact. energy: 1.505
local terms energy: -310.048002
where:
bonds (distance) C4'-P energy: -53.815
bonds (distance) P-C4' energy: -59.790
flat angles C4'-P-C4' energy: -64.154
flat angles P-C4'-P energy: -38.045
tors. eta vs tors. theta energy: -94.244
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: 8, replica: 2
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -985.315490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.315490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.657408 (E_RNA)
where:
Base-Base interactions energy: -711.898
where: short stacking energy: -298.078
Base-Backbone interact. energy: 0.858
local terms energy: -275.617245
where:
bonds (distance) C4'-P energy: -50.745
bonds (distance) P-C4' energy: -42.704
flat angles C4'-P-C4' energy: -65.738
flat angles P-C4'-P energy: -45.123
tors. eta vs tors. theta energy: -71.307
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -962.564209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.564209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.185617 (E_RNA)
where:
Base-Base interactions energy: -673.347
where: short stacking energy: -265.364
Base-Backbone interact. energy: 0.904
local terms energy: -293.742241
where:
bonds (distance) C4'-P energy: -68.960
bonds (distance) P-C4' energy: -61.335
flat angles C4'-P-C4' energy: -56.643
flat angles P-C4'-P energy: -38.927
tors. eta vs tors. theta energy: -67.878
Dist. restrs. and SS energy: 3.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -945.066240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.066240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.482448 (E_RNA)
where:
Base-Base interactions energy: -649.742
where: short stacking energy: -272.677
Base-Backbone interact. energy: -2.075
local terms energy: -298.665428
where:
bonds (distance) C4'-P energy: -57.056
bonds (distance) P-C4' energy: -61.699
flat angles C4'-P-C4' energy: -64.504
flat angles P-C4'-P energy: -42.932
tors. eta vs tors. theta energy: -72.474
Dist. restrs. and SS energy: 5.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -1342.664756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.664756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.140014 (E_RNA)
where:
Base-Base interactions energy: -963.379
where: short stacking energy: -384.536
Base-Backbone interact. energy: 2.124
local terms energy: -381.885247
where:
bonds (distance) C4'-P energy: -58.749
bonds (distance) P-C4' energy: -69.421
flat angles C4'-P-C4' energy: -82.096
flat angles P-C4'-P energy: -62.351
tors. eta vs tors. theta energy: -109.268
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: 9
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -1305.341887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.341887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.361248 (E_RNA)
where:
Base-Base interactions energy: -952.019
where: short stacking energy: -380.656
Base-Backbone interact. energy: -0.902
local terms energy: -353.440477
where:
bonds (distance) C4'-P energy: -58.132
bonds (distance) P-C4' energy: -64.227
flat angles C4'-P-C4' energy: -71.838
flat angles P-C4'-P energy: -50.491
tors. eta vs tors. theta energy: -108.752
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -1249.758407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.758407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.406853 (E_RNA)
where:
Base-Base interactions energy: -888.060
where: short stacking energy: -371.517
Base-Backbone interact. energy: -0.821
local terms energy: -361.525706
where:
bonds (distance) C4'-P energy: -63.367
bonds (distance) P-C4' energy: -71.004
flat angles C4'-P-C4' energy: -75.297
flat angles P-C4'-P energy: -45.752
tors. eta vs tors. theta energy: -106.106
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: 4, replica: 5
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -1150.902424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.902424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.399157 (E_RNA)
where:
Base-Base interactions energy: -801.907
where: short stacking energy: -338.587
Base-Backbone interact. energy: -1.347
local terms energy: -348.144476
where:
bonds (distance) C4'-P energy: -58.061
bonds (distance) P-C4' energy: -72.851
flat angles C4'-P-C4' energy: -67.584
flat angles P-C4'-P energy: -53.343
tors. eta vs tors. theta energy: -96.304
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: 5, replica: 8
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -1140.536914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.536914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.314528 (E_RNA)
where:
Base-Base interactions energy: -808.483
where: short stacking energy: -339.111
Base-Backbone interact. energy: 1.107
local terms energy: -333.939030
where:
bonds (distance) C4'-P energy: -52.610
bonds (distance) P-C4' energy: -66.406
flat angles C4'-P-C4' energy: -67.323
flat angles P-C4'-P energy: -49.796
tors. eta vs tors. theta energy: -97.803
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: 6, replica: 1
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -1101.783413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.783413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.484999 (E_RNA)
where:
Base-Base interactions energy: -777.545
where: short stacking energy: -335.857
Base-Backbone interact. energy: -0.805
local terms energy: -324.135072
where:
bonds (distance) C4'-P energy: -55.342
bonds (distance) P-C4' energy: -55.684
flat angles C4'-P-C4' energy: -66.494
flat angles P-C4'-P energy: -51.665
tors. eta vs tors. theta energy: -94.950
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -1097.908004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.908004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.285445 (E_RNA)
where:
Base-Base interactions energy: -772.690
where: short stacking energy: -310.896
Base-Backbone interact. energy: -1.140
local terms energy: -324.455502
where:
bonds (distance) C4'-P energy: -55.573
bonds (distance) P-C4' energy: -65.179
flat angles C4'-P-C4' energy: -73.673
flat angles P-C4'-P energy: -43.609
tors. eta vs tors. theta energy: -86.421
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -993.716652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.716652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.852508 (E_RNA)
where:
Base-Base interactions energy: -717.219
where: short stacking energy: -289.735
Base-Backbone interact. energy: 1.514
local terms energy: -280.146996
where:
bonds (distance) C4'-P energy: -50.910
bonds (distance) P-C4' energy: -58.652
flat angles C4'-P-C4' energy: -59.709
flat angles P-C4'-P energy: -31.689
tors. eta vs tors. theta energy: -79.187
Dist. restrs. and SS energy: 2.136 (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: 2
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -959.306498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.306498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.293585 (E_RNA)
where:
Base-Base interactions energy: -681.183
where: short stacking energy: -261.654
Base-Backbone interact. energy: -1.093
local terms energy: -279.017628
where:
bonds (distance) C4'-P energy: -41.789
bonds (distance) P-C4' energy: -58.346
flat angles C4'-P-C4' energy: -65.842
flat angles P-C4'-P energy: -41.854
tors. eta vs tors. theta energy: -71.187
Dist. restrs. and SS energy: 1.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -936.783252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.783252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.641387 (E_RNA)
where:
Base-Base interactions energy: -664.451
where: short stacking energy: -263.903
Base-Backbone interact. energy: -0.037
local terms energy: -273.153835
where:
bonds (distance) C4'-P energy: -42.223
bonds (distance) P-C4' energy: -58.116
flat angles C4'-P-C4' energy: -66.712
flat angles P-C4'-P energy: -42.741
tors. eta vs tors. theta energy: -63.362
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -1365.572847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.572847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.541844 (E_RNA)
where:
Base-Base interactions energy: -986.042
where: short stacking energy: -393.631
Base-Backbone interact. energy: -2.464
local terms energy: -378.036687
where:
bonds (distance) C4'-P energy: -55.258
bonds (distance) P-C4' energy: -70.419
flat angles C4'-P-C4' energy: -81.947
flat angles P-C4'-P energy: -53.292
tors. eta vs tors. theta energy: -117.120
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: 2, replica: 9
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -1284.723927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.723927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.459615 (E_RNA)
where:
Base-Base interactions energy: -917.717
where: short stacking energy: -376.875
Base-Backbone interact. energy: -0.794
local terms energy: -366.949177
where:
bonds (distance) C4'-P energy: -56.530
bonds (distance) P-C4' energy: -73.722
flat angles C4'-P-C4' energy: -77.874
flat angles P-C4'-P energy: -53.792
tors. eta vs tors. theta energy: -105.030
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: 7
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -1237.922398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.922398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.553155 (E_RNA)
where:
Base-Base interactions energy: -866.166
where: short stacking energy: -358.554
Base-Backbone interact. energy: -1.288
local terms energy: -371.099158
where:
bonds (distance) C4'-P energy: -72.383
bonds (distance) P-C4' energy: -54.884
flat angles C4'-P-C4' energy: -79.988
flat angles P-C4'-P energy: -55.016
tors. eta vs tors. theta energy: -108.828
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: 5
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -1147.125576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.125576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.069552 (E_RNA)
where:
Base-Base interactions energy: -800.129
where: short stacking energy: -343.006
Base-Backbone interact. energy: 1.026
local terms energy: -348.965961
where:
bonds (distance) C4'-P energy: -48.186
bonds (distance) P-C4' energy: -73.266
flat angles C4'-P-C4' energy: -70.370
flat angles P-C4'-P energy: -52.640
tors. eta vs tors. theta energy: -104.504
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: 5, replica: 8
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -1168.021029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.021029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.187133 (E_RNA)
where:
Base-Base interactions energy: -832.913
where: short stacking energy: -344.440
Base-Backbone interact. energy: -0.689
local terms energy: -335.585129
where:
bonds (distance) C4'-P energy: -62.558
bonds (distance) P-C4' energy: -67.841
flat angles C4'-P-C4' energy: -61.845
flat angles P-C4'-P energy: -48.226
tors. eta vs tors. theta energy: -95.115
Dist. restrs. and SS energy: 1.166 (S_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: -1087.290549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.290549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.947167 (E_RNA)
where:
Base-Base interactions energy: -781.194
where: short stacking energy: -327.952
Base-Backbone interact. energy: -2.226
local terms energy: -305.526471
where:
bonds (distance) C4'-P energy: -55.785
bonds (distance) P-C4' energy: -54.779
flat angles C4'-P-C4' energy: -63.265
flat angles P-C4'-P energy: -42.480
tors. eta vs tors. theta energy: -89.218
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: 7, replica: 6
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -1068.955486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.955486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.907336 (E_RNA)
where:
Base-Base interactions energy: -754.027
where: short stacking energy: -309.637
Base-Backbone interact. energy: -1.146
local terms energy: -315.734354
where:
bonds (distance) C4'-P energy: -63.881
bonds (distance) P-C4' energy: -59.400
flat angles C4'-P-C4' energy: -68.069
flat angles P-C4'-P energy: -36.512
tors. eta vs tors. theta energy: -87.873
Dist. restrs. and SS energy: 1.952 (S_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: 300
Temperature: 1.250000
Total energy: -987.072138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.072138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.405156 (E_RNA)
where:
Base-Base interactions energy: -688.019
where: short stacking energy: -281.737
Base-Backbone interact. energy: -1.304
local terms energy: -299.082721
where:
bonds (distance) C4'-P energy: -50.750
bonds (distance) P-C4' energy: -67.421
flat angles C4'-P-C4' energy: -64.204
flat angles P-C4'-P energy: -38.962
tors. eta vs tors. theta energy: -77.746
Dist. restrs. and SS energy: 1.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -942.973657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.973657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.805047 (E_RNA)
where:
Base-Base interactions energy: -668.336
where: short stacking energy: -275.305
Base-Backbone interact. energy: 1.288
local terms energy: -277.756661
where:
bonds (distance) C4'-P energy: -60.733
bonds (distance) P-C4' energy: -58.750
flat angles C4'-P-C4' energy: -52.649
flat angles P-C4'-P energy: -39.533
tors. eta vs tors. theta energy: -66.092
Dist. restrs. and SS energy: 1.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -919.052414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.052414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.561767 (E_RNA)
where:
Base-Base interactions energy: -676.849
where: short stacking energy: -271.076
Base-Backbone interact. energy: 0.067
local terms energy: -244.779556
where:
bonds (distance) C4'-P energy: -48.202
bonds (distance) P-C4' energy: -52.478
flat angles C4'-P-C4' energy: -47.559
flat angles P-C4'-P energy: -32.255
tors. eta vs tors. theta energy: -64.285
Dist. restrs. and SS energy: 2.509 (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: 10
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -1346.229154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.229154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.935472 (E_RNA)
where:
Base-Base interactions energy: -966.362
where: short stacking energy: -387.305
Base-Backbone interact. energy: -0.555
local terms energy: -380.018721
where:
bonds (distance) C4'-P energy: -55.098
bonds (distance) P-C4' energy: -69.228
flat angles C4'-P-C4' energy: -86.454
flat angles P-C4'-P energy: -61.560
tors. eta vs tors. theta energy: -107.679
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: 2, replica: 9
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -1309.545139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.545139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.192013 (E_RNA)
where:
Base-Base interactions energy: -938.736
where: short stacking energy: -375.170
Base-Backbone interact. energy: -1.467
local terms energy: -370.988498
where:
bonds (distance) C4'-P energy: -60.015
bonds (distance) P-C4' energy: -73.636
flat angles C4'-P-C4' energy: -82.793
flat angles P-C4'-P energy: -53.677
tors. eta vs tors. theta energy: -100.868
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: 3, replica: 7
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -1235.169751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.169751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.450306 (E_RNA)
where:
Base-Base interactions energy: -854.051
where: short stacking energy: -373.532
Base-Backbone interact. energy: -0.040
local terms energy: -381.359972
where:
bonds (distance) C4'-P energy: -68.673
bonds (distance) P-C4' energy: -74.895
flat angles C4'-P-C4' energy: -78.482
flat angles P-C4'-P energy: -48.973
tors. eta vs tors. theta energy: -110.336
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -1214.111193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.111193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.684585 (E_RNA)
where:
Base-Base interactions energy: -860.199
where: short stacking energy: -354.484
Base-Backbone interact. energy: -0.520
local terms energy: -353.965043
where:
bonds (distance) C4'-P energy: -63.960
bonds (distance) P-C4' energy: -75.415
flat angles C4'-P-C4' energy: -72.413
flat angles P-C4'-P energy: -47.447
tors. eta vs tors. theta energy: -94.730
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: 301
Temperature: 1.100000
Total energy: -1122.658775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.658775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.033321 (E_RNA)
where:
Base-Base interactions energy: -787.479
where: short stacking energy: -330.004
Base-Backbone interact. energy: -0.934
local terms energy: -335.619889
where:
bonds (distance) C4'-P energy: -60.920
bonds (distance) P-C4' energy: -67.662
flat angles C4'-P-C4' energy: -71.865
flat angles P-C4'-P energy: -42.664
tors. eta vs tors. theta energy: -92.509
Dist. restrs. and SS energy: 1.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -1093.171178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.171178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.723238 (E_RNA)
where:
Base-Base interactions energy: -774.748
where: short stacking energy: -336.091
Base-Backbone interact. energy: -1.085
local terms energy: -317.890554
where:
bonds (distance) C4'-P energy: -49.935
bonds (distance) P-C4' energy: -54.252
flat angles C4'-P-C4' energy: -71.979
flat angles P-C4'-P energy: -45.898
tors. eta vs tors. theta energy: -95.827
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: 1
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -1054.507646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.507646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.007635 (E_RNA)
where:
Base-Base interactions energy: -722.993
where: short stacking energy: -298.730
Base-Backbone interact. energy: -0.830
local terms energy: -332.184681
where:
bonds (distance) C4'-P energy: -52.893
bonds (distance) P-C4' energy: -58.087
flat angles C4'-P-C4' energy: -79.614
flat angles P-C4'-P energy: -57.677
tors. eta vs tors. theta energy: -83.913
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: 8, replica: 3
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -988.454678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.454678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.677565 (E_RNA)
where:
Base-Base interactions energy: -691.991
where: short stacking energy: -288.108
Base-Backbone interact. energy: 4.780
local terms energy: -302.466642
where:
bonds (distance) C4'-P energy: -54.431
bonds (distance) P-C4' energy: -62.737
flat angles C4'-P-C4' energy: -61.457
flat angles P-C4'-P energy: -48.377
tors. eta vs tors. theta energy: -75.465
Dist. restrs. and SS energy: 1.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -957.579210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.579210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.426363 (E_RNA)
where:
Base-Base interactions energy: -696.364
where: short stacking energy: -281.232
Base-Backbone interact. energy: 4.187
local terms energy: -266.249828
where:
bonds (distance) C4'-P energy: -48.114
bonds (distance) P-C4' energy: -53.268
flat angles C4'-P-C4' energy: -57.001
flat angles P-C4'-P energy: -38.926
tors. eta vs tors. theta energy: -68.940
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: 10, replica: 2
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -955.773670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.773670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.258380 (E_RNA)
where:
Base-Base interactions energy: -669.234
where: short stacking energy: -271.625
Base-Backbone interact. energy: -3.147
local terms energy: -288.877292
where:
bonds (distance) C4'-P energy: -66.366
bonds (distance) P-C4' energy: -50.684
flat angles C4'-P-C4' energy: -62.279
flat angles P-C4'-P energy: -45.419
tors. eta vs tors. theta energy: -64.129
Dist. restrs. and SS energy: 5.485 (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: 10
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1355.554342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.554342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.756491 (E_RNA)
where:
Base-Base interactions energy: -972.949
where: short stacking energy: -379.379
Base-Backbone interact. energy: -4.171
local terms energy: -379.636872
where:
bonds (distance) C4'-P energy: -73.304
bonds (distance) P-C4' energy: -67.548
flat angles C4'-P-C4' energy: -71.060
flat angles P-C4'-P energy: -55.994
tors. eta vs tors. theta energy: -111.730
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: 2, replica: 9
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -1320.918361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.918361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.161189 (E_RNA)
where:
Base-Base interactions energy: -946.648
where: short stacking energy: -378.164
Base-Backbone interact. energy: -0.327
local terms energy: -375.186600
where:
bonds (distance) C4'-P energy: -58.114
bonds (distance) P-C4' energy: -64.864
flat angles C4'-P-C4' energy: -81.313
flat angles P-C4'-P energy: -59.939
tors. eta vs tors. theta energy: -110.958
Dist. restrs. and SS energy: 1.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -1271.170687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.170687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.830697 (E_RNA)
where:
Base-Base interactions energy: -892.711
where: short stacking energy: -364.164
Base-Backbone interact. energy: -1.147
local terms energy: -377.972594
where:
bonds (distance) C4'-P energy: -64.217
bonds (distance) P-C4' energy: -73.180
flat angles C4'-P-C4' energy: -80.482
flat angles P-C4'-P energy: -53.855
tors. eta vs tors. theta energy: -106.238
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -1189.647885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.647885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.339603 (E_RNA)
where:
Base-Base interactions energy: -832.332
where: short stacking energy: -347.947
Base-Backbone interact. energy: -1.411
local terms energy: -356.596713
where:
bonds (distance) C4'-P energy: -66.011
bonds (distance) P-C4' energy: -63.590
flat angles C4'-P-C4' energy: -75.356
flat angles P-C4'-P energy: -51.827
tors. eta vs tors. theta energy: -99.814
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: 5, replica: 5
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -1104.601452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.601452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.606597 (E_RNA)
where:
Base-Base interactions energy: -792.121
where: short stacking energy: -339.205
Base-Backbone interact. energy: 0.866
local terms energy: -314.351296
where:
bonds (distance) C4'-P energy: -47.991
bonds (distance) P-C4' energy: -60.328
flat angles C4'-P-C4' energy: -69.684
flat angles P-C4'-P energy: -37.786
tors. eta vs tors. theta energy: -98.563
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: 6, replica: 6
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -1090.130365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.130365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.751341 (E_RNA)
where:
Base-Base interactions energy: -757.384
where: short stacking energy: -315.450
Base-Backbone interact. energy: -1.006
local terms energy: -332.361111
where:
bonds (distance) C4'-P energy: -64.916
bonds (distance) P-C4' energy: -61.489
flat angles C4'-P-C4' energy: -70.221
flat angles P-C4'-P energy: -48.822
tors. eta vs tors. theta energy: -86.912
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -1066.137715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.137715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.582505 (E_RNA)
where:
Base-Base interactions energy: -797.411
where: short stacking energy: -328.534
Base-Backbone interact. energy: 3.142
local terms energy: -272.313910
where:
bonds (distance) C4'-P energy: -38.385
bonds (distance) P-C4' energy: -44.482
flat angles C4'-P-C4' energy: -62.523
flat angles P-C4'-P energy: -45.420
tors. eta vs tors. theta energy: -81.504
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -997.311644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.311644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.542488 (E_RNA)
where:
Base-Base interactions energy: -717.156
where: short stacking energy: -290.955
Base-Backbone interact. energy: 1.464
local terms energy: -282.850422
where:
bonds (distance) C4'-P energy: -58.007
bonds (distance) P-C4' energy: -50.166
flat angles C4'-P-C4' energy: -67.101
flat angles P-C4'-P energy: -45.304
tors. eta vs tors. theta energy: -62.272
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: 9, replica: 2
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -996.360759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.360759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.407858 (E_RNA)
where:
Base-Base interactions energy: -693.070
where: short stacking energy: -280.077
Base-Backbone interact. energy: 0.455
local terms energy: -305.792332
where:
bonds (distance) C4'-P energy: -59.881
bonds (distance) P-C4' energy: -59.465
flat angles C4'-P-C4' energy: -62.353
flat angles P-C4'-P energy: -47.618
tors. eta vs tors. theta energy: -76.476
Dist. restrs. and SS energy: 2.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -962.222537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.222537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.696347 (E_RNA)
where:
Base-Base interactions energy: -663.633
where: short stacking energy: -283.967
Base-Backbone interact. energy: -2.397
local terms energy: -299.667036
where:
bonds (distance) C4'-P energy: -61.070
bonds (distance) P-C4' energy: -55.250
flat angles C4'-P-C4' energy: -60.814
flat angles P-C4'-P energy: -45.142
tors. eta vs tors. theta energy: -77.391
Dist. restrs. and SS energy: 3.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -1350.852368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.852368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.380469 (E_RNA)
where:
Base-Base interactions energy: -976.572
where: short stacking energy: -374.670
Base-Backbone interact. energy: -2.957
local terms energy: -371.851752
where:
bonds (distance) C4'-P energy: -68.043
bonds (distance) P-C4' energy: -67.405
flat angles C4'-P-C4' energy: -73.985
flat angles P-C4'-P energy: -54.332
tors. eta vs tors. theta energy: -108.087
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: 2, replica: 9
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -1321.336307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1321.336307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.035914 (E_RNA)
where:
Base-Base interactions energy: -952.393
where: short stacking energy: -389.626
Base-Backbone interact. energy: -2.097
local terms energy: -367.546021
where:
bonds (distance) C4'-P energy: -65.981
bonds (distance) P-C4' energy: -60.714
flat angles C4'-P-C4' energy: -79.831
flat angles P-C4'-P energy: -47.620
tors. eta vs tors. theta energy: -113.400
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: 3, replica: 7
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -1259.356119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.356119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.488526 (E_RNA)
where:
Base-Base interactions energy: -895.117
where: short stacking energy: -376.817
Base-Backbone interact. energy: 0.795
local terms energy: -366.166577
where:
bonds (distance) C4'-P energy: -62.835
bonds (distance) P-C4' energy: -66.576
flat angles C4'-P-C4' energy: -72.452
flat angles P-C4'-P energy: -57.425
tors. eta vs tors. theta energy: -106.878
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: 4, replica: 8
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -1198.853239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.853239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.866632 (E_RNA)
where:
Base-Base interactions energy: -841.777
where: short stacking energy: -361.768
Base-Backbone interact. energy: -0.756
local terms energy: -357.333670
where:
bonds (distance) C4'-P energy: -55.779
bonds (distance) P-C4' energy: -69.790
flat angles C4'-P-C4' energy: -75.513
flat angles P-C4'-P energy: -51.269
tors. eta vs tors. theta energy: -104.981
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: 5, replica: 5
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -1135.497717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.497717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.277161 (E_RNA)
where:
Base-Base interactions energy: -790.916
where: short stacking energy: -329.593
Base-Backbone interact. energy: 1.643
local terms energy: -347.004945
where:
bonds (distance) C4'-P energy: -60.015
bonds (distance) P-C4' energy: -63.672
flat angles C4'-P-C4' energy: -78.109
flat angles P-C4'-P energy: -48.211
tors. eta vs tors. theta energy: -96.998
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: 6, replica: 1
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -1085.147671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.147671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.949625 (E_RNA)
where:
Base-Base interactions energy: -768.022
where: short stacking energy: -312.115
Base-Backbone interact. energy: -1.491
local terms energy: -316.436597
where:
bonds (distance) C4'-P energy: -52.621
bonds (distance) P-C4' energy: -59.723
flat angles C4'-P-C4' energy: -68.214
flat angles P-C4'-P energy: -50.062
tors. eta vs tors. theta energy: -85.817
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: 7, replica: 6
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -1080.756231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.756231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.181815 (E_RNA)
where:
Base-Base interactions energy: -744.601
where: short stacking energy: -311.285
Base-Backbone interact. energy: -0.923
local terms energy: -336.657067
where:
bonds (distance) C4'-P energy: -64.751
bonds (distance) P-C4' energy: -78.637
flat angles C4'-P-C4' energy: -60.807
flat angles P-C4'-P energy: -47.552
tors. eta vs tors. theta energy: -84.910
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: 8, replica: 2
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -996.248590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.248590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.925984 (E_RNA)
where:
Base-Base interactions energy: -697.734
where: short stacking energy: -283.312
Base-Backbone interact. energy: 0.585
local terms energy: -300.777735
where:
bonds (distance) C4'-P energy: -61.712
bonds (distance) P-C4' energy: -49.936
flat angles C4'-P-C4' energy: -73.587
flat angles P-C4'-P energy: -41.005
tors. eta vs tors. theta energy: -74.538
Dist. restrs. and SS energy: 1.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -981.543824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.543824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.028932 (E_RNA)
where:
Base-Base interactions energy: -718.192
where: short stacking energy: -292.994
Base-Backbone interact. energy: 7.934
local terms energy: -272.771356
where:
bonds (distance) C4'-P energy: -48.331
bonds (distance) P-C4' energy: -57.940
flat angles C4'-P-C4' energy: -52.001
flat angles P-C4'-P energy: -42.173
tors. eta vs tors. theta energy: -72.326
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: 10, replica: 4
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -927.875588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.875588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.021508 (E_RNA)
where:
Base-Base interactions energy: -650.822
where: short stacking energy: -264.390
Base-Backbone interact. energy: 0.382
local terms energy: -278.582013
where:
bonds (distance) C4'-P energy: -46.172
bonds (distance) P-C4' energy: -54.397
flat angles C4'-P-C4' energy: -64.227
flat angles P-C4'-P energy: -43.859
tors. eta vs tors. theta energy: -69.927
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: 1, replica: 9
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -1329.176507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1329.176507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.553103 (E_RNA)
where:
Base-Base interactions energy: -964.093
where: short stacking energy: -388.496
Base-Backbone interact. energy: -1.601
local terms energy: -363.859303
where:
bonds (distance) C4'-P energy: -74.634
bonds (distance) P-C4' energy: -57.254
flat angles C4'-P-C4' energy: -74.284
flat angles P-C4'-P energy: -51.289
tors. eta vs tors. theta energy: -106.399
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: 2, replica: 10
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -1316.761005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1316.761005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1317.899394 (E_RNA)
where:
Base-Base interactions energy: -944.423
where: short stacking energy: -375.429
Base-Backbone interact. energy: -3.920
local terms energy: -369.556243
where:
bonds (distance) C4'-P energy: -59.090
bonds (distance) P-C4' energy: -71.556
flat angles C4'-P-C4' energy: -71.457
flat angles P-C4'-P energy: -57.931
tors. eta vs tors. theta energy: -109.522
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: 3, replica: 7
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -1268.526594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.526594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.223986 (E_RNA)
where:
Base-Base interactions energy: -903.511
where: short stacking energy: -374.933
Base-Backbone interact. energy: -0.843
local terms energy: -364.870539
where:
bonds (distance) C4'-P energy: -65.663
bonds (distance) P-C4' energy: -59.628
flat angles C4'-P-C4' energy: -74.086
flat angles P-C4'-P energy: -48.344
tors. eta vs tors. theta energy: -117.150
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: 4, replica: 8
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -1216.978497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.978497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.521158 (E_RNA)
where:
Base-Base interactions energy: -839.523
where: short stacking energy: -353.864
Base-Backbone interact. energy: 0.902
local terms energy: -379.899550
where:
bonds (distance) C4'-P energy: -67.547
bonds (distance) P-C4' energy: -75.249
flat angles C4'-P-C4' energy: -75.018
flat angles P-C4'-P energy: -63.411
tors. eta vs tors. theta energy: -98.675
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -1121.390329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.390329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.285667 (E_RNA)
where:
Base-Base interactions energy: -791.704
where: short stacking energy: -331.564
Base-Backbone interact. energy: 0.067
local terms energy: -330.649235
where:
bonds (distance) C4'-P energy: -51.203
bonds (distance) P-C4' energy: -72.368
flat angles C4'-P-C4' energy: -73.476
flat angles P-C4'-P energy: -40.393
tors. eta vs tors. theta energy: -93.210
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: 6, replica: 1
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -1110.109923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.109923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.990794 (E_RNA)
where:
Base-Base interactions energy: -790.903
where: short stacking energy: -329.463
Base-Backbone interact. energy: 0.498
local terms energy: -320.585993
where:
bonds (distance) C4'-P energy: -61.259
bonds (distance) P-C4' energy: -49.785
flat angles C4'-P-C4' energy: -69.102
flat angles P-C4'-P energy: -51.402
tors. eta vs tors. theta energy: -89.039
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: 7, replica: 6
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -1080.386951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.386951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.595797 (E_RNA)
where:
Base-Base interactions energy: -778.840
where: short stacking energy: -318.639
Base-Backbone interact. energy: -1.355
local terms energy: -301.401115
where:
bonds (distance) C4'-P energy: -51.218
bonds (distance) P-C4' energy: -53.587
flat angles C4'-P-C4' energy: -63.067
flat angles P-C4'-P energy: -45.503
tors. eta vs tors. theta energy: -88.026
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: 8, replica: 2
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -1004.368376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.368376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.014388 (E_RNA)
where:
Base-Base interactions energy: -692.875
where: short stacking energy: -277.864
Base-Backbone interact. energy: 0.275
local terms energy: -313.413985
where:
bonds (distance) C4'-P energy: -62.641
bonds (distance) P-C4' energy: -70.153
flat angles C4'-P-C4' energy: -64.703
flat angles P-C4'-P energy: -46.187
tors. eta vs tors. theta energy: -69.730
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -932.639125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.639125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.056806 (E_RNA)
where:
Base-Base interactions energy: -651.480
where: short stacking energy: -263.009
Base-Backbone interact. energy: -0.109
local terms energy: -282.467694
where:
bonds (distance) C4'-P energy: -56.649
bonds (distance) P-C4' energy: -58.636
flat angles C4'-P-C4' energy: -59.672
flat angles P-C4'-P energy: -42.436
tors. eta vs tors. theta energy: -65.074
Dist. restrs. and SS energy: 1.418 (S_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: 304
Temperature: 1.350000
Total energy: -999.437604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.437604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.234714 (E_RNA)
where:
Base-Base interactions energy: -714.377
where: short stacking energy: -295.974
Base-Backbone interact. energy: 0.623
local terms energy: -287.480720
where:
bonds (distance) C4'-P energy: -60.664
bonds (distance) P-C4' energy: -60.187
flat angles C4'-P-C4' energy: -55.107
flat angles P-C4'-P energy: -28.528
tors. eta vs tors. theta energy: -82.995
Dist. restrs. and SS energy: 1.797 (S_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: 305
Temperature: 0.900000
Total energy: -1350.815355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.815355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.310221 (E_RNA)
where:
Base-Base interactions energy: -972.893
where: short stacking energy: -393.930
Base-Backbone interact. energy: -0.594
local terms energy: -377.822644
where:
bonds (distance) C4'-P energy: -64.444
bonds (distance) P-C4' energy: -74.144
flat angles C4'-P-C4' energy: -76.564
flat angles P-C4'-P energy: -54.407
tors. eta vs tors. theta energy: -108.263
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: 2, replica: 7
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -1289.595513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.595513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.174244 (E_RNA)
where:
Base-Base interactions energy: -899.721
where: short stacking energy: -368.316
Base-Backbone interact. energy: -0.861
local terms energy: -389.593097
where:
bonds (distance) C4'-P energy: -69.493
bonds (distance) P-C4' energy: -73.743
flat angles C4'-P-C4' energy: -81.468
flat angles P-C4'-P energy: -53.737
tors. eta vs tors. theta energy: -111.153
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: 3, replica: 10
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -1279.639505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.639505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.334944 (E_RNA)
where:
Base-Base interactions energy: -904.511
where: short stacking energy: -351.854
Base-Backbone interact. energy: -4.623
local terms energy: -371.200760
where:
bonds (distance) C4'-P energy: -68.964
bonds (distance) P-C4' energy: -73.477
flat angles C4'-P-C4' energy: -75.139
flat angles P-C4'-P energy: -48.618
tors. eta vs tors. theta energy: -105.003
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: 8
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -1197.695507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.695507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.523526 (E_RNA)
where:
Base-Base interactions energy: -844.466
where: short stacking energy: -355.870
Base-Backbone interact. energy: -1.763
local terms energy: -352.294580
where:
bonds (distance) C4'-P energy: -68.130
bonds (distance) P-C4' energy: -61.943
flat angles C4'-P-C4' energy: -68.460
flat angles P-C4'-P energy: -52.224
tors. eta vs tors. theta energy: -101.537
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: 5, replica: 5
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -1121.440081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.440081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.980999 (E_RNA)
where:
Base-Base interactions energy: -779.617
where: short stacking energy: -325.877
Base-Backbone interact. energy: -1.702
local terms energy: -341.662303
where:
bonds (distance) C4'-P energy: -63.077
bonds (distance) P-C4' energy: -68.679
flat angles C4'-P-C4' energy: -64.984
flat angles P-C4'-P energy: -42.919
tors. eta vs tors. theta energy: -102.004
Dist. restrs. and SS energy: 1.541 (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: 1
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -1106.158508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.158508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.149992 (E_RNA)
where:
Base-Base interactions energy: -789.674
where: short stacking energy: -338.722
Base-Backbone interact. energy: 1.051
local terms energy: -318.527407
where:
bonds (distance) C4'-P energy: -60.959
bonds (distance) P-C4' energy: -59.215
flat angles C4'-P-C4' energy: -71.583
flat angles P-C4'-P energy: -38.016
tors. eta vs tors. theta energy: -88.754
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -1070.821361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.821361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.208415 (E_RNA)
where:
Base-Base interactions energy: -778.866
where: short stacking energy: -306.357
Base-Backbone interact. energy: 0.125
local terms energy: -293.466641
where:
bonds (distance) C4'-P energy: -40.608
bonds (distance) P-C4' energy: -60.754
flat angles C4'-P-C4' energy: -69.160
flat angles P-C4'-P energy: -45.117
tors. eta vs tors. theta energy: -77.827
Dist. restrs. and SS energy: 1.387 (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: 4
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -957.518940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.518940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.651928 (E_RNA)
where:
Base-Base interactions energy: -668.193
where: short stacking energy: -271.866
Base-Backbone interact. energy: 5.207
local terms energy: -296.666380
where:
bonds (distance) C4'-P energy: -55.005
bonds (distance) P-C4' energy: -63.572
flat angles C4'-P-C4' energy: -61.285
flat angles P-C4'-P energy: -38.632
tors. eta vs tors. theta energy: -78.173
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: 2
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -958.784474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.784474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.722596 (E_RNA)
where:
Base-Base interactions energy: -679.886
where: short stacking energy: -283.293
Base-Backbone interact. energy: -2.492
local terms energy: -278.344760
where:
bonds (distance) C4'-P energy: -55.257
bonds (distance) P-C4' energy: -54.596
flat angles C4'-P-C4' energy: -57.254
flat angles P-C4'-P energy: -40.063
tors. eta vs tors. theta energy: -71.175
Dist. restrs. and SS energy: 1.938 (S_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: 305
Temperature: 1.350000
Total energy: -921.659972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.659972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.573203 (E_RNA)
where:
Base-Base interactions energy: -646.990
where: short stacking energy: -264.479
Base-Backbone interact. energy: -0.527
local terms energy: -277.056175
where:
bonds (distance) C4'-P energy: -43.674
bonds (distance) P-C4' energy: -57.697
flat angles C4'-P-C4' energy: -70.318
flat angles P-C4'-P energy: -42.357
tors. eta vs tors. theta energy: -63.011
Dist. restrs. and SS energy: 2.913 (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: 306
Temperature: 0.900000
Total energy: -1339.482254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.482254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.442868 (E_RNA)
where:
Base-Base interactions energy: -958.802
where: short stacking energy: -389.949
Base-Backbone interact. energy: -1.553
local terms energy: -380.088020
where:
bonds (distance) C4'-P energy: -66.640
bonds (distance) P-C4' energy: -66.286
flat angles C4'-P-C4' energy: -80.933
flat angles P-C4'-P energy: -55.161
tors. eta vs tors. theta energy: -111.068
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: 2, replica: 7
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -1270.227289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.227289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.897822 (E_RNA)
where:
Base-Base interactions energy: -877.117
where: short stacking energy: -381.865
Base-Backbone interact. energy: -1.987
local terms energy: -391.793256
where:
bonds (distance) C4'-P energy: -75.600
bonds (distance) P-C4' energy: -74.516
flat angles C4'-P-C4' energy: -79.401
flat angles P-C4'-P energy: -53.566
tors. eta vs tors. theta energy: -108.710
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: 3, replica: 10
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -1296.975442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.975442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.365932 (E_RNA)
where:
Base-Base interactions energy: -938.852
where: short stacking energy: -360.444
Base-Backbone interact. energy: -2.118
local terms energy: -356.395573
where:
bonds (distance) C4'-P energy: -61.859
bonds (distance) P-C4' energy: -72.781
flat angles C4'-P-C4' energy: -70.983
flat angles P-C4'-P energy: -47.605
tors. eta vs tors. theta energy: -103.168
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -1190.145763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.145763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.683168 (E_RNA)
where:
Base-Base interactions energy: -834.014
where: short stacking energy: -355.274
Base-Backbone interact. energy: -1.696
local terms energy: -355.973713
where:
bonds (distance) C4'-P energy: -63.564
bonds (distance) P-C4' energy: -53.174
flat angles C4'-P-C4' energy: -80.508
flat angles P-C4'-P energy: -54.775
tors. eta vs tors. theta energy: -103.952
Dist. restrs. and SS energy: 1.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -1132.336863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.336863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.086196 (E_RNA)
where:
Base-Base interactions energy: -801.613
where: short stacking energy: -342.840
Base-Backbone interact. energy: 0.830
local terms energy: -332.533279
where:
bonds (distance) C4'-P energy: -58.915
bonds (distance) P-C4' energy: -56.216
flat angles C4'-P-C4' energy: -63.895
flat angles P-C4'-P energy: -47.788
tors. eta vs tors. theta energy: -105.720
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -1080.551133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.551133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.998839 (E_RNA)
where:
Base-Base interactions energy: -760.758
where: short stacking energy: -309.534
Base-Backbone interact. energy: -0.345
local terms energy: -319.895957
where:
bonds (distance) C4'-P energy: -57.606
bonds (distance) P-C4' energy: -64.311
flat angles C4'-P-C4' energy: -66.372
flat angles P-C4'-P energy: -49.654
tors. eta vs tors. theta energy: -81.953
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: 6
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -1080.612002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.612002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.570971 (E_RNA)
where:
Base-Base interactions energy: -754.243
where: short stacking energy: -305.780
Base-Backbone interact. energy: -0.537
local terms energy: -326.791075
where:
bonds (distance) C4'-P energy: -56.318
bonds (distance) P-C4' energy: -62.698
flat angles C4'-P-C4' energy: -67.335
flat angles P-C4'-P energy: -50.417
tors. eta vs tors. theta energy: -90.023
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: 4
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -968.265971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.265971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.477282 (E_RNA)
where:
Base-Base interactions energy: -688.267
where: short stacking energy: -271.106
Base-Backbone interact. energy: 0.145
local terms energy: -281.354507
where:
bonds (distance) C4'-P energy: -57.700
bonds (distance) P-C4' energy: -47.975
flat angles C4'-P-C4' energy: -73.090
flat angles P-C4'-P energy: -37.226
tors. eta vs tors. theta energy: -65.364
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -989.174841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.174841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.165588 (E_RNA)
where:
Base-Base interactions energy: -735.527
where: short stacking energy: -303.140
Base-Backbone interact. energy: -0.703
local terms energy: -257.935684
where:
bonds (distance) C4'-P energy: -45.793
bonds (distance) P-C4' energy: -43.602
flat angles C4'-P-C4' energy: -54.333
flat angles P-C4'-P energy: -41.117
tors. eta vs tors. theta energy: -73.092
Dist. restrs. and SS energy: 4.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -947.891309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.891309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.602593 (E_RNA)
where:
Base-Base interactions energy: -673.037
where: short stacking energy: -269.630
Base-Backbone interact. energy: -1.061
local terms energy: -275.504489
where:
bonds (distance) C4'-P energy: -49.781
bonds (distance) P-C4' energy: -57.603
flat angles C4'-P-C4' energy: -67.350
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -75.533
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: 1, replica: 9
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -1333.958226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.958226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.627814 (E_RNA)
where:
Base-Base interactions energy: -935.968
where: short stacking energy: -378.344
Base-Backbone interact. energy: -2.291
local terms energy: -396.368480
where:
bonds (distance) C4'-P energy: -67.237
bonds (distance) P-C4' energy: -74.880
flat angles C4'-P-C4' energy: -85.689
flat angles P-C4'-P energy: -57.785
tors. eta vs tors. theta energy: -110.778
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: 2, replica: 10
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -1319.200898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.200898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.698016 (E_RNA)
where:
Base-Base interactions energy: -947.339
where: short stacking energy: -363.260
Base-Backbone interact. energy: -2.475
local terms energy: -369.884298
where:
bonds (distance) C4'-P energy: -61.101
bonds (distance) P-C4' energy: -73.778
flat angles C4'-P-C4' energy: -76.561
flat angles P-C4'-P energy: -50.207
tors. eta vs tors. theta energy: -108.238
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -1249.023040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.023040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.783260 (E_RNA)
where:
Base-Base interactions energy: -886.827
where: short stacking energy: -374.277
Base-Backbone interact. energy: -0.723
local terms energy: -362.233594
where:
bonds (distance) C4'-P energy: -61.068
bonds (distance) P-C4' energy: -68.607
flat angles C4'-P-C4' energy: -74.508
flat angles P-C4'-P energy: -56.702
tors. eta vs tors. theta energy: -101.348
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: 4, replica: 5
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -1156.306384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.306384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.080975 (E_RNA)
where:
Base-Base interactions energy: -805.383
where: short stacking energy: -346.060
Base-Backbone interact. energy: -0.817
local terms energy: -350.881424
where:
bonds (distance) C4'-P energy: -66.783
bonds (distance) P-C4' energy: -60.404
flat angles C4'-P-C4' energy: -67.822
flat angles P-C4'-P energy: -48.539
tors. eta vs tors. theta energy: -107.332
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: 5, replica: 8
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -1188.927437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.927437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.375404 (E_RNA)
where:
Base-Base interactions energy: -837.029
where: short stacking energy: -350.316
Base-Backbone interact. energy: -0.516
local terms energy: -351.831079
where:
bonds (distance) C4'-P energy: -62.519
bonds (distance) P-C4' energy: -54.744
flat angles C4'-P-C4' energy: -77.536
flat angles P-C4'-P energy: -55.930
tors. eta vs tors. theta energy: -101.102
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -1070.409409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.409409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.859842 (E_RNA)
where:
Base-Base interactions energy: -768.424
where: short stacking energy: -318.311
Base-Backbone interact. energy: -0.849
local terms energy: -301.586609
where:
bonds (distance) C4'-P energy: -58.953
bonds (distance) P-C4' energy: -59.677
flat angles C4'-P-C4' energy: -63.221
flat angles P-C4'-P energy: -36.239
tors. eta vs tors. theta energy: -83.497
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -1056.917793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.917793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.554615 (E_RNA)
where:
Base-Base interactions energy: -739.851
where: short stacking energy: -304.884
Base-Backbone interact. energy: -0.443
local terms energy: -317.260252
where:
bonds (distance) C4'-P energy: -62.058
bonds (distance) P-C4' energy: -65.859
flat angles C4'-P-C4' energy: -65.186
flat angles P-C4'-P energy: -46.943
tors. eta vs tors. theta energy: -77.215
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: 3
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -976.909328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.909328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.084469 (E_RNA)
where:
Base-Base interactions energy: -692.826
where: short stacking energy: -277.243
Base-Backbone interact. energy: -0.709
local terms energy: -286.549873
where:
bonds (distance) C4'-P energy: -58.121
bonds (distance) P-C4' energy: -49.949
flat angles C4'-P-C4' energy: -68.678
flat angles P-C4'-P energy: -43.844
tors. eta vs tors. theta energy: -65.958
Dist. restrs. and SS energy: 3.175 (S_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: 307
Temperature: 1.300000
Total energy: -990.207820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.207820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.534456 (E_RNA)
where:
Base-Base interactions energy: -695.452
where: short stacking energy: -287.308
Base-Backbone interact. energy: -0.645
local terms energy: -295.436569
where:
bonds (distance) C4'-P energy: -43.159
bonds (distance) P-C4' energy: -53.550
flat angles C4'-P-C4' energy: -70.426
flat angles P-C4'-P energy: -42.907
tors. eta vs tors. theta energy: -85.395
Dist. restrs. and SS energy: 1.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -945.409442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.409442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.715474 (E_RNA)
where:
Base-Base interactions energy: -669.028
where: short stacking energy: -270.255
Base-Backbone interact. energy: -0.210
local terms energy: -277.477806
where:
bonds (distance) C4'-P energy: -55.234
bonds (distance) P-C4' energy: -55.591
flat angles C4'-P-C4' energy: -67.005
flat angles P-C4'-P energy: -31.522
tors. eta vs tors. theta energy: -68.126
Dist. restrs. and SS energy: 1.306 (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: 10
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1376.267173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1376.267173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1376.860144 (E_RNA)
where:
Base-Base interactions energy: -975.508
where: short stacking energy: -388.789
Base-Backbone interact. energy: -1.759
local terms energy: -399.593612
where:
bonds (distance) C4'-P energy: -77.257
bonds (distance) P-C4' energy: -69.232
flat angles C4'-P-C4' energy: -81.805
flat angles P-C4'-P energy: -55.543
tors. eta vs tors. theta energy: -115.757
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: 2, replica: 9
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -1310.705977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.705977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.107443 (E_RNA)
where:
Base-Base interactions energy: -937.023
where: short stacking energy: -381.629
Base-Backbone interact. energy: -0.962
local terms energy: -373.122206
where:
bonds (distance) C4'-P energy: -67.815
bonds (distance) P-C4' energy: -75.940
flat angles C4'-P-C4' energy: -76.228
flat angles P-C4'-P energy: -45.907
tors. eta vs tors. theta energy: -107.232
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -1232.551912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.551912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.890833 (E_RNA)
where:
Base-Base interactions energy: -882.133
where: short stacking energy: -370.787
Base-Backbone interact. energy: 2.168
local terms energy: -352.926586
where:
bonds (distance) C4'-P energy: -61.860
bonds (distance) P-C4' energy: -58.100
flat angles C4'-P-C4' energy: -73.364
flat angles P-C4'-P energy: -49.020
tors. eta vs tors. theta energy: -110.582
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -1157.067887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.067887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.363063 (E_RNA)
where:
Base-Base interactions energy: -816.759
where: short stacking energy: -347.928
Base-Backbone interact. energy: -0.664
local terms energy: -339.940478
where:
bonds (distance) C4'-P energy: -51.627
bonds (distance) P-C4' energy: -65.777
flat angles C4'-P-C4' energy: -69.462
flat angles P-C4'-P energy: -55.981
tors. eta vs tors. theta energy: -97.093
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: 5, replica: 8
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -1146.210524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.210524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.833752 (E_RNA)
where:
Base-Base interactions energy: -798.830
where: short stacking energy: -350.805
Base-Backbone interact. energy: -0.317
local terms energy: -348.686536
where:
bonds (distance) C4'-P energy: -61.126
bonds (distance) P-C4' energy: -57.678
flat angles C4'-P-C4' energy: -64.962
flat angles P-C4'-P energy: -58.455
tors. eta vs tors. theta energy: -106.465
Dist. restrs. and SS energy: 1.623 (S_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: 308
Temperature: 1.150000
Total energy: -1060.876111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.876111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.690638 (E_RNA)
where:
Base-Base interactions energy: -752.325
where: short stacking energy: -305.047
Base-Backbone interact. energy: -0.313
local terms energy: -309.053251
where:
bonds (distance) C4'-P energy: -56.383
bonds (distance) P-C4' energy: -47.827
flat angles C4'-P-C4' energy: -74.271
flat angles P-C4'-P energy: -46.385
tors. eta vs tors. theta energy: -84.187
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: 1
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -1062.606374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.606374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.332101 (E_RNA)
where:
Base-Base interactions energy: -757.948
where: short stacking energy: -316.396
Base-Backbone interact. energy: -0.686
local terms energy: -305.697684
where:
bonds (distance) C4'-P energy: -52.513
bonds (distance) P-C4' energy: -53.421
flat angles C4'-P-C4' energy: -62.122
flat angles P-C4'-P energy: -50.464
tors. eta vs tors. theta energy: -87.179
Dist. restrs. and SS energy: 1.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -995.641673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.641673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.357902 (E_RNA)
where:
Base-Base interactions energy: -709.216
where: short stacking energy: -293.361
Base-Backbone interact. energy: 3.783
local terms energy: -296.924742
where:
bonds (distance) C4'-P energy: -55.875
bonds (distance) P-C4' energy: -59.850
flat angles C4'-P-C4' energy: -58.968
flat angles P-C4'-P energy: -48.973
tors. eta vs tors. theta energy: -73.258
Dist. restrs. and SS energy: 6.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -1020.454500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.454500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.927278 (E_RNA)
where:
Base-Base interactions energy: -724.146
where: short stacking energy: -305.912
Base-Backbone interact. energy: 3.755
local terms energy: -301.536119
where:
bonds (distance) C4'-P energy: -59.777
bonds (distance) P-C4' energy: -50.906
flat angles C4'-P-C4' energy: -75.496
flat angles P-C4'-P energy: -31.576
tors. eta vs tors. theta energy: -83.782
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: 10, replica: 2
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -917.158285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.158285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.510942 (E_RNA)
where:
Base-Base interactions energy: -649.988
where: short stacking energy: -264.132
Base-Backbone interact. energy: 0.130
local terms energy: -269.653542
where:
bonds (distance) C4'-P energy: -50.391
bonds (distance) P-C4' energy: -60.144
flat angles C4'-P-C4' energy: -60.325
flat angles P-C4'-P energy: -41.364
tors. eta vs tors. theta energy: -57.431
Dist. restrs. and SS energy: 2.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -1345.618029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.618029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.283664 (E_RNA)
where:
Base-Base interactions energy: -974.725
where: short stacking energy: -386.372
Base-Backbone interact. energy: 0.140
local terms energy: -372.698943
where:
bonds (distance) C4'-P energy: -65.422
bonds (distance) P-C4' energy: -66.248
flat angles C4'-P-C4' energy: -81.590
flat angles P-C4'-P energy: -46.672
tors. eta vs tors. theta energy: -112.768
Dist. restrs. and SS energy: 1.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -1309.711028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.711028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.005290 (E_RNA)
where:
Base-Base interactions energy: -926.067
where: short stacking energy: -373.602
Base-Backbone interact. energy: -0.932
local terms energy: -384.006200
where:
bonds (distance) C4'-P energy: -73.104
bonds (distance) P-C4' energy: -71.879
flat angles C4'-P-C4' energy: -76.562
flat angles P-C4'-P energy: -54.694
tors. eta vs tors. theta energy: -107.767
Dist. restrs. and SS energy: 1.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -1253.518773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.518773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.546543 (E_RNA)
where:
Base-Base interactions energy: -901.849
where: short stacking energy: -368.111
Base-Backbone interact. energy: -0.277
local terms energy: -352.421205
where:
bonds (distance) C4'-P energy: -46.398
bonds (distance) P-C4' energy: -61.032
flat angles C4'-P-C4' energy: -79.424
flat angles P-C4'-P energy: -55.469
tors. eta vs tors. theta energy: -110.099
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: 4, replica: 8
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -1180.035376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.035376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.084889 (E_RNA)
where:
Base-Base interactions energy: -821.076
where: short stacking energy: -349.729
Base-Backbone interact. energy: -0.206
local terms energy: -359.803153
where:
bonds (distance) C4'-P energy: -64.435
bonds (distance) P-C4' energy: -69.295
flat angles C4'-P-C4' energy: -71.470
flat angles P-C4'-P energy: -48.642
tors. eta vs tors. theta energy: -105.962
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: 5, replica: 5
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -1116.452872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.452872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.439186 (E_RNA)
where:
Base-Base interactions energy: -797.519
where: short stacking energy: -334.037
Base-Backbone interact. energy: 0.885
local terms energy: -320.805708
where:
bonds (distance) C4'-P energy: -61.968
bonds (distance) P-C4' energy: -61.173
flat angles C4'-P-C4' energy: -62.810
flat angles P-C4'-P energy: -43.070
tors. eta vs tors. theta energy: -91.784
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: 6, replica: 6
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -1075.651830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.651830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.720994 (E_RNA)
where:
Base-Base interactions energy: -760.526
where: short stacking energy: -311.217
Base-Backbone interact. energy: -0.869
local terms energy: -315.326587
where:
bonds (distance) C4'-P energy: -50.149
bonds (distance) P-C4' energy: -55.787
flat angles C4'-P-C4' energy: -69.068
flat angles P-C4'-P energy: -51.270
tors. eta vs tors. theta energy: -89.051
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: 7, replica: 1
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -1094.665328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.665328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.965218 (E_RNA)
where:
Base-Base interactions energy: -797.843
where: short stacking energy: -329.560
Base-Backbone interact. energy: 0.615
local terms energy: -297.737170
where:
bonds (distance) C4'-P energy: -52.773
bonds (distance) P-C4' energy: -42.860
flat angles C4'-P-C4' energy: -65.336
flat angles P-C4'-P energy: -46.704
tors. eta vs tors. theta energy: -90.063
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -988.684893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.684893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.802722 (E_RNA)
where:
Base-Base interactions energy: -689.799
where: short stacking energy: -289.146
Base-Backbone interact. energy: -0.647
local terms energy: -299.357330
where:
bonds (distance) C4'-P energy: -59.158
bonds (distance) P-C4' energy: -63.655
flat angles C4'-P-C4' energy: -60.529
flat angles P-C4'-P energy: -35.199
tors. eta vs tors. theta energy: -80.817
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -966.372185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.372185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.954756 (E_RNA)
where:
Base-Base interactions energy: -696.943
where: short stacking energy: -289.075
Base-Backbone interact. energy: -1.396
local terms energy: -268.615113
where:
bonds (distance) C4'-P energy: -55.695
bonds (distance) P-C4' energy: -62.404
flat angles C4'-P-C4' energy: -53.686
flat angles P-C4'-P energy: -25.471
tors. eta vs tors. theta energy: -71.359
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: 2
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -921.756958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.756958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.233677 (E_RNA)
where:
Base-Base interactions energy: -675.882
where: short stacking energy: -257.926
Base-Backbone interact. energy: 2.735
local terms energy: -249.086596
where:
bonds (distance) C4'-P energy: -39.004
bonds (distance) P-C4' energy: -55.386
flat angles C4'-P-C4' energy: -55.836
flat angles P-C4'-P energy: -39.603
tors. eta vs tors. theta energy: -59.258
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: 1, replica: 9
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1322.260736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.260736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.480341 (E_RNA)
where:
Base-Base interactions energy: -943.015
where: short stacking energy: -385.451
Base-Backbone interact. energy: -0.219
local terms energy: -381.246091
where:
bonds (distance) C4'-P energy: -63.679
bonds (distance) P-C4' energy: -67.351
flat angles C4'-P-C4' energy: -85.932
flat angles P-C4'-P energy: -57.566
tors. eta vs tors. theta energy: -106.718
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -1344.966171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.966171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.044538 (E_RNA)
where:
Base-Base interactions energy: -966.636
where: short stacking energy: -383.496
Base-Backbone interact. energy: -2.203
local terms energy: -377.205572
where:
bonds (distance) C4'-P energy: -64.552
bonds (distance) P-C4' energy: -71.443
flat angles C4'-P-C4' energy: -84.092
flat angles P-C4'-P energy: -55.538
tors. eta vs tors. theta energy: -101.580
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: 3, replica: 7
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -1266.566993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.566993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.079732 (E_RNA)
where:
Base-Base interactions energy: -893.536
where: short stacking energy: -381.596
Base-Backbone interact. energy: -0.798
local terms energy: -372.745702
where:
bonds (distance) C4'-P energy: -65.599
bonds (distance) P-C4' energy: -61.301
flat angles C4'-P-C4' energy: -80.373
flat angles P-C4'-P energy: -56.152
tors. eta vs tors. theta energy: -109.321
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: 310
Temperature: 1.050000
Total energy: -1206.311766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.311766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.355046 (E_RNA)
where:
Base-Base interactions energy: -853.910
where: short stacking energy: -369.874
Base-Backbone interact. energy: -0.220
local terms energy: -353.225428
where:
bonds (distance) C4'-P energy: -66.334
bonds (distance) P-C4' energy: -49.490
flat angles C4'-P-C4' energy: -79.731
flat angles P-C4'-P energy: -48.715
tors. eta vs tors. theta energy: -108.956
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -1096.133731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.133731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.490657 (E_RNA)
where:
Base-Base interactions energy: -773.956
where: short stacking energy: -316.931
Base-Backbone interact. energy: -0.019
local terms energy: -323.515398
where:
bonds (distance) C4'-P energy: -64.725
bonds (distance) P-C4' energy: -54.522
flat angles C4'-P-C4' energy: -64.754
flat angles P-C4'-P energy: -48.215
tors. eta vs tors. theta energy: -91.299
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -1095.345259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.345259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.088438 (E_RNA)
where:
Base-Base interactions energy: -764.663
where: short stacking energy: -326.720
Base-Backbone interact. energy: -3.800
local terms energy: -328.625432
where:
bonds (distance) C4'-P energy: -67.606
bonds (distance) P-C4' energy: -67.230
flat angles C4'-P-C4' energy: -66.548
flat angles P-C4'-P energy: -44.236
tors. eta vs tors. theta energy: -83.005
Dist. restrs. and SS energy: 1.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -1084.348395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.348395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.199569 (E_RNA)
where:
Base-Base interactions energy: -753.772
where: short stacking energy: -298.488
Base-Backbone interact. energy: -1.530
local terms energy: -329.897857
where:
bonds (distance) C4'-P energy: -59.776
bonds (distance) P-C4' energy: -70.127
flat angles C4'-P-C4' energy: -67.010
flat angles P-C4'-P energy: -52.620
tors. eta vs tors. theta energy: -80.366
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -1006.203954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.203954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.771720 (E_RNA)
where:
Base-Base interactions energy: -715.751
where: short stacking energy: -297.491
Base-Backbone interact. energy: 4.303
local terms energy: -296.323616
where:
bonds (distance) C4'-P energy: -64.161
bonds (distance) P-C4' energy: -63.136
flat angles C4'-P-C4' energy: -57.944
flat angles P-C4'-P energy: -35.730
tors. eta vs tors. theta energy: -75.353
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -972.663344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.663344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.570613 (E_RNA)
where:
Base-Base interactions energy: -682.804
where: short stacking energy: -289.347
Base-Backbone interact. energy: -1.459
local terms energy: -295.307454
where:
bonds (distance) C4'-P energy: -56.341
bonds (distance) P-C4' energy: -51.870
flat angles C4'-P-C4' energy: -61.934
flat angles P-C4'-P energy: -38.873
tors. eta vs tors. theta energy: -86.289
Dist. restrs. and SS energy: 6.907 (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: 2
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -943.819103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.819103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.213089 (E_RNA)
where:
Base-Base interactions energy: -672.233
where: short stacking energy: -273.222
Base-Backbone interact. energy: -0.570
local terms energy: -274.409484
where:
bonds (distance) C4'-P energy: -52.402
bonds (distance) P-C4' energy: -61.130
flat angles C4'-P-C4' energy: -53.301
flat angles P-C4'-P energy: -43.758
tors. eta vs tors. theta energy: -63.818
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1319.749062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1319.749062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.311935 (E_RNA)
where:
Base-Base interactions energy: -941.001
where: short stacking energy: -383.581
Base-Backbone interact. energy: -0.878
local terms energy: -378.432898
where:
bonds (distance) C4'-P energy: -67.763
bonds (distance) P-C4' energy: -58.048
flat angles C4'-P-C4' energy: -76.398
flat angles P-C4'-P energy: -58.203
tors. eta vs tors. theta energy: -118.021
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: 2, replica: 10
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -1330.128748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1330.128748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.630004 (E_RNA)
where:
Base-Base interactions energy: -949.528
where: short stacking energy: -379.739
Base-Backbone interact. energy: -2.600
local terms energy: -379.502318
where:
bonds (distance) C4'-P energy: -70.455
bonds (distance) P-C4' energy: -60.253
flat angles C4'-P-C4' energy: -78.982
flat angles P-C4'-P energy: -57.492
tors. eta vs tors. theta energy: -112.320
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: 3, replica: 7
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -1246.886321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.886321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.231137 (E_RNA)
where:
Base-Base interactions energy: -881.067
where: short stacking energy: -377.939
Base-Backbone interact. energy: -0.980
local terms energy: -366.183556
where:
bonds (distance) C4'-P energy: -65.946
bonds (distance) P-C4' energy: -63.203
flat angles C4'-P-C4' energy: -72.321
flat angles P-C4'-P energy: -54.992
tors. eta vs tors. theta energy: -109.721
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: 4, replica: 6
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -1164.775440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.775440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.321898 (E_RNA)
where:
Base-Base interactions energy: -814.131
where: short stacking energy: -337.011
Base-Backbone interact. energy: -0.161
local terms energy: -352.029811
where:
bonds (distance) C4'-P energy: -64.622
bonds (distance) P-C4' energy: -68.049
flat angles C4'-P-C4' energy: -69.428
flat angles P-C4'-P energy: -48.991
tors. eta vs tors. theta energy: -100.940
Dist. restrs. and SS energy: 1.546 (S_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: -1174.579262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.579262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.594286 (E_RNA)
where:
Base-Base interactions energy: -811.989
where: short stacking energy: -351.957
Base-Backbone interact. energy: -0.976
local terms energy: -362.630004
where:
bonds (distance) C4'-P energy: -65.043
bonds (distance) P-C4' energy: -68.684
flat angles C4'-P-C4' energy: -67.852
flat angles P-C4'-P energy: -57.628
tors. eta vs tors. theta energy: -103.424
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -1108.443604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.443604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.364567 (E_RNA)
where:
Base-Base interactions energy: -795.962
where: short stacking energy: -314.009
Base-Backbone interact. energy: 1.454
local terms energy: -315.855865
where:
bonds (distance) C4'-P energy: -55.441
bonds (distance) P-C4' energy: -60.706
flat angles C4'-P-C4' energy: -68.002
flat angles P-C4'-P energy: -43.563
tors. eta vs tors. theta energy: -88.144
Dist. restrs. and SS energy: 1.921 (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: 1
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -1071.752760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.752760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.124788 (E_RNA)
where:
Base-Base interactions energy: -757.885
where: short stacking energy: -306.373
Base-Backbone interact. energy: 4.197
local terms energy: -319.437070
where:
bonds (distance) C4'-P energy: -56.997
bonds (distance) P-C4' energy: -61.585
flat angles C4'-P-C4' energy: -66.091
flat angles P-C4'-P energy: -52.745
tors. eta vs tors. theta energy: -82.019
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: 3
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -994.830428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.830428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.542604 (E_RNA)
where:
Base-Base interactions energy: -720.216
where: short stacking energy: -303.951
Base-Backbone interact. energy: 0.127
local terms energy: -280.453747
where:
bonds (distance) C4'-P energy: -43.150
bonds (distance) P-C4' energy: -54.247
flat angles C4'-P-C4' energy: -65.891
flat angles P-C4'-P energy: -34.835
tors. eta vs tors. theta energy: -82.330
Dist. restrs. and SS energy: 5.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -978.777839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.777839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.621439 (E_RNA)
where:
Base-Base interactions energy: -702.473
where: short stacking energy: -288.645
Base-Backbone interact. energy: 4.561
local terms energy: -282.709663
where:
bonds (distance) C4'-P energy: -51.509
bonds (distance) P-C4' energy: -63.555
flat angles C4'-P-C4' energy: -55.121
flat angles P-C4'-P energy: -43.447
tors. eta vs tors. theta energy: -69.079
Dist. restrs. and SS energy: 1.844 (S_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: 311
Temperature: 1.350000
Total energy: -918.855774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.855774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.308819 (E_RNA)
where:
Base-Base interactions energy: -646.267
where: short stacking energy: -260.420
Base-Backbone interact. energy: -1.019
local terms energy: -275.022639
where:
bonds (distance) C4'-P energy: -44.855
bonds (distance) P-C4' energy: -65.658
flat angles C4'-P-C4' energy: -67.346
flat angles P-C4'-P energy: -29.342
tors. eta vs tors. theta energy: -67.822
Dist. restrs. and SS energy: 3.453 (S_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: -1347.107135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.107135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.261238 (E_RNA)
where:
Base-Base interactions energy: -966.565
where: short stacking energy: -381.752
Base-Backbone interact. energy: -3.164
local terms energy: -377.532222
where:
bonds (distance) C4'-P energy: -71.401
bonds (distance) P-C4' energy: -70.554
flat angles C4'-P-C4' energy: -76.784
flat angles P-C4'-P energy: -49.367
tors. eta vs tors. theta energy: -109.427
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: 9
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -1309.734109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.734109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.589192 (E_RNA)
where:
Base-Base interactions energy: -935.733
where: short stacking energy: -384.465
Base-Backbone interact. energy: -0.565
local terms energy: -374.290881
where:
bonds (distance) C4'-P energy: -68.868
bonds (distance) P-C4' energy: -60.188
flat angles C4'-P-C4' energy: -77.848
flat angles P-C4'-P energy: -54.965
tors. eta vs tors. theta energy: -112.422
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: 3, replica: 7
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -1264.232710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.232710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.738733 (E_RNA)
where:
Base-Base interactions energy: -882.184
where: short stacking energy: -365.993
Base-Backbone interact. energy: -0.227
local terms energy: -382.328137
where:
bonds (distance) C4'-P energy: -69.356
bonds (distance) P-C4' energy: -75.833
flat angles C4'-P-C4' energy: -75.127
flat angles P-C4'-P energy: -49.043
tors. eta vs tors. theta energy: -112.969
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: 4, replica: 6
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -1177.228456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.228456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.978741 (E_RNA)
where:
Base-Base interactions energy: -829.563
where: short stacking energy: -351.538
Base-Backbone interact. energy: -0.936
local terms energy: -348.479408
where:
bonds (distance) C4'-P energy: -53.515
bonds (distance) P-C4' energy: -62.612
flat angles C4'-P-C4' energy: -78.815
flat angles P-C4'-P energy: -50.537
tors. eta vs tors. theta energy: -103.000
Dist. restrs. and SS energy: 1.750 (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: 5
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -1110.970761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.970761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.873084 (E_RNA)
where:
Base-Base interactions energy: -787.572
where: short stacking energy: -328.520
Base-Backbone interact. energy: -1.007
local terms energy: -323.294581
where:
bonds (distance) C4'-P energy: -51.691
bonds (distance) P-C4' energy: -55.823
flat angles C4'-P-C4' energy: -70.601
flat angles P-C4'-P energy: -52.408
tors. eta vs tors. theta energy: -92.771
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: 6, replica: 8
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -1098.140185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.140185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.886926 (E_RNA)
where:
Base-Base interactions energy: -765.520
where: short stacking energy: -320.798
Base-Backbone interact. energy: -0.482
local terms energy: -332.884404
where:
bonds (distance) C4'-P energy: -61.264
bonds (distance) P-C4' energy: -56.647
flat angles C4'-P-C4' energy: -77.274
flat angles P-C4'-P energy: -49.447
tors. eta vs tors. theta energy: -88.253
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: 3
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -1027.411208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.411208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.434824 (E_RNA)
where:
Base-Base interactions energy: -736.907
where: short stacking energy: -299.305
Base-Backbone interact. energy: -0.090
local terms energy: -291.437639
where:
bonds (distance) C4'-P energy: -57.761
bonds (distance) P-C4' energy: -55.694
flat angles C4'-P-C4' energy: -65.124
flat angles P-C4'-P energy: -37.505
tors. eta vs tors. theta energy: -75.354
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: 8, replica: 1
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -1059.295221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.295221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.701193 (E_RNA)
where:
Base-Base interactions energy: -753.461
where: short stacking energy: -310.104
Base-Backbone interact. energy: -1.204
local terms energy: -307.035835
where:
bonds (distance) C4'-P energy: -49.229
bonds (distance) P-C4' energy: -53.501
flat angles C4'-P-C4' energy: -72.414
flat angles P-C4'-P energy: -47.829
tors. eta vs tors. theta energy: -84.064
Dist. restrs. and SS energy: 2.406 (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: 2
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -930.595028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.595028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.891639 (E_RNA)
where:
Base-Base interactions energy: -679.293
where: short stacking energy: -288.740
Base-Backbone interact. energy: -0.746
local terms energy: -251.852176
where:
bonds (distance) C4'-P energy: -50.972
bonds (distance) P-C4' energy: -47.426
flat angles C4'-P-C4' energy: -52.228
flat angles P-C4'-P energy: -40.818
tors. eta vs tors. theta energy: -60.408
Dist. restrs. and SS energy: 1.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -942.238230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.238230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.224398 (E_RNA)
where:
Base-Base interactions energy: -663.713
where: short stacking energy: -269.283
Base-Backbone interact. energy: 3.285
local terms energy: -284.796425
where:
bonds (distance) C4'-P energy: -57.911
bonds (distance) P-C4' energy: -50.748
flat angles C4'-P-C4' energy: -66.598
flat angles P-C4'-P energy: -39.464
tors. eta vs tors. theta energy: -70.075
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: 1, replica: 10
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -1350.788037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.788037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.530299 (E_RNA)
where:
Base-Base interactions energy: -971.700
where: short stacking energy: -379.566
Base-Backbone interact. energy: 0.487
local terms energy: -380.317733
where:
bonds (distance) C4'-P energy: -63.419
bonds (distance) P-C4' energy: -66.131
flat angles C4'-P-C4' energy: -83.187
flat angles P-C4'-P energy: -55.445
tors. eta vs tors. theta energy: -112.136
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: 2, replica: 9
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -1328.836260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1328.836260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1329.894596 (E_RNA)
where:
Base-Base interactions energy: -956.655
where: short stacking energy: -381.346
Base-Backbone interact. energy: -1.533
local terms energy: -371.706486
where:
bonds (distance) C4'-P energy: -64.717
bonds (distance) P-C4' energy: -65.577
flat angles C4'-P-C4' energy: -80.988
flat angles P-C4'-P energy: -50.864
tors. eta vs tors. theta energy: -109.561
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: 3, replica: 7
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -1246.782119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.782119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.959784 (E_RNA)
where:
Base-Base interactions energy: -889.875
where: short stacking energy: -357.858
Base-Backbone interact. energy: 0.230
local terms energy: -358.314850
where:
bonds (distance) C4'-P energy: -58.555
bonds (distance) P-C4' energy: -69.355
flat angles C4'-P-C4' energy: -74.525
flat angles P-C4'-P energy: -52.119
tors. eta vs tors. theta energy: -103.760
Dist. restrs. and SS energy: 1.178 (S_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: 313
Temperature: 1.050000
Total energy: -1157.192290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.192290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.798679 (E_RNA)
where:
Base-Base interactions energy: -825.531
where: short stacking energy: -338.667
Base-Backbone interact. energy: 0.445
local terms energy: -332.712976
where:
bonds (distance) C4'-P energy: -56.940
bonds (distance) P-C4' energy: -56.079
flat angles C4'-P-C4' energy: -69.837
flat angles P-C4'-P energy: -53.248
tors. eta vs tors. theta energy: -96.608
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: 5
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -1124.841269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.841269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.106311 (E_RNA)
where:
Base-Base interactions energy: -792.258
where: short stacking energy: -335.319
Base-Backbone interact. energy: -1.477
local terms energy: -332.371489
where:
bonds (distance) C4'-P energy: -56.209
bonds (distance) P-C4' energy: -64.835
flat angles C4'-P-C4' energy: -70.754
flat angles P-C4'-P energy: -44.167
tors. eta vs tors. theta energy: -96.407
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: 6, replica: 8
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -1097.698001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.698001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.065276 (E_RNA)
where:
Base-Base interactions energy: -773.234
where: short stacking energy: -329.252
Base-Backbone interact. energy: -0.070
local terms energy: -325.761482
where:
bonds (distance) C4'-P energy: -60.092
bonds (distance) P-C4' energy: -61.777
flat angles C4'-P-C4' energy: -63.168
flat angles P-C4'-P energy: -44.497
tors. eta vs tors. theta energy: -96.228
Dist. restrs. and SS energy: 1.367 (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: 3
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -1020.576397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.576397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.916265 (E_RNA)
where:
Base-Base interactions energy: -701.636
where: short stacking energy: -285.696
Base-Backbone interact. energy: 1.566
local terms energy: -326.845815
where:
bonds (distance) C4'-P energy: -61.211
bonds (distance) P-C4' energy: -61.118
flat angles C4'-P-C4' energy: -68.454
flat angles P-C4'-P energy: -51.957
tors. eta vs tors. theta energy: -84.107
Dist. restrs. and SS energy: 6.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -1039.783186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.783186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.511428 (E_RNA)
where:
Base-Base interactions energy: -727.692
where: short stacking energy: -292.189
Base-Backbone interact. energy: -1.026
local terms energy: -311.793536
where:
bonds (distance) C4'-P energy: -56.923
bonds (distance) P-C4' energy: -58.294
flat angles C4'-P-C4' energy: -58.665
flat angles P-C4'-P energy: -52.749
tors. eta vs tors. theta energy: -85.163
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: 9, replica: 2
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -944.706949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.706949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.193457 (E_RNA)
where:
Base-Base interactions energy: -677.749
where: short stacking energy: -283.145
Base-Backbone interact. energy: -0.892
local terms energy: -268.552439
where:
bonds (distance) C4'-P energy: -48.738
bonds (distance) P-C4' energy: -56.651
flat angles C4'-P-C4' energy: -59.627
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -79.005
Dist. restrs. and SS energy: 2.487 (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: 4
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -939.817860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.817860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.889118 (E_RNA)
where:
Base-Base interactions energy: -667.718
where: short stacking energy: -273.413
Base-Backbone interact. energy: 0.968
local terms energy: -274.139676
where:
bonds (distance) C4'-P energy: -46.012
bonds (distance) P-C4' energy: -58.659
flat angles C4'-P-C4' energy: -52.197
flat angles P-C4'-P energy: -35.780
tors. eta vs tors. theta energy: -81.492
Dist. restrs. and SS energy: 1.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -1355.083096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.083096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.746861 (E_RNA)
where:
Base-Base interactions energy: -975.041
where: short stacking energy: -378.930
Base-Backbone interact. energy: -1.515
local terms energy: -379.190142
where:
bonds (distance) C4'-P energy: -62.440
bonds (distance) P-C4' energy: -74.244
flat angles C4'-P-C4' energy: -82.632
flat angles P-C4'-P energy: -54.374
tors. eta vs tors. theta energy: -105.500
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: 2, replica: 9
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -1314.262570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.262570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.585209 (E_RNA)
where:
Base-Base interactions energy: -922.908
where: short stacking energy: -373.877
Base-Backbone interact. energy: -1.315
local terms energy: -390.361321
where:
bonds (distance) C4'-P energy: -72.286
bonds (distance) P-C4' energy: -66.530
flat angles C4'-P-C4' energy: -78.656
flat angles P-C4'-P energy: -60.817
tors. eta vs tors. theta energy: -112.073
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: 7
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -1271.710796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.710796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.686231 (E_RNA)
where:
Base-Base interactions energy: -905.488
where: short stacking energy: -377.627
Base-Backbone interact. energy: 1.479
local terms energy: -368.677028
where:
bonds (distance) C4'-P energy: -60.132
bonds (distance) P-C4' energy: -71.054
flat angles C4'-P-C4' energy: -72.562
flat angles P-C4'-P energy: -58.861
tors. eta vs tors. theta energy: -106.069
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: 4, replica: 6
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -1164.604964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.604964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.826159 (E_RNA)
where:
Base-Base interactions energy: -800.733
where: short stacking energy: -344.301
Base-Backbone interact. energy: -0.675
local terms energy: -363.418454
where:
bonds (distance) C4'-P energy: -57.069
bonds (distance) P-C4' energy: -77.911
flat angles C4'-P-C4' energy: -69.683
flat angles P-C4'-P energy: -60.670
tors. eta vs tors. theta energy: -98.086
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: 314
Temperature: 1.100000
Total energy: -1139.960755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.960755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.834783 (E_RNA)
where:
Base-Base interactions energy: -819.224
where: short stacking energy: -349.383
Base-Backbone interact. energy: 1.816
local terms energy: -323.426315
where:
bonds (distance) C4'-P energy: -53.280
bonds (distance) P-C4' energy: -52.190
flat angles C4'-P-C4' energy: -77.836
flat angles P-C4'-P energy: -36.720
tors. eta vs tors. theta energy: -103.400
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: 6, replica: 8
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -1116.148304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.148304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.127235 (E_RNA)
where:
Base-Base interactions energy: -778.037
where: short stacking energy: -321.092
Base-Backbone interact. energy: -0.284
local terms energy: -338.805768
where:
bonds (distance) C4'-P energy: -47.574
bonds (distance) P-C4' energy: -69.534
flat angles C4'-P-C4' energy: -69.400
flat angles P-C4'-P energy: -55.324
tors. eta vs tors. theta energy: -96.973
Dist. restrs. and SS energy: 0.979 (S_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: 314
Temperature: 1.200000
Total energy: -1103.758606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.758606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.662713 (E_RNA)
where:
Base-Base interactions energy: -786.156
where: short stacking energy: -332.984
Base-Backbone interact. energy: -0.586
local terms energy: -319.417206
where:
bonds (distance) C4'-P energy: -51.214
bonds (distance) P-C4' energy: -57.750
flat angles C4'-P-C4' energy: -70.782
flat angles P-C4'-P energy: -47.586
tors. eta vs tors. theta energy: -92.084
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -1010.556862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.556862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.542776 (E_RNA)
where:
Base-Base interactions energy: -729.383
where: short stacking energy: -294.795
Base-Backbone interact. energy: -0.324
local terms energy: -281.835498
where:
bonds (distance) C4'-P energy: -61.029
bonds (distance) P-C4' energy: -47.410
flat angles C4'-P-C4' energy: -60.089
flat angles P-C4'-P energy: -41.854
tors. eta vs tors. theta energy: -71.454
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: 9, replica: 4
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -986.788208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.788208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.590836 (E_RNA)
where:
Base-Base interactions energy: -702.455
where: short stacking energy: -299.736
Base-Backbone interact. energy: 6.918
local terms energy: -293.053415
where:
bonds (distance) C4'-P energy: -58.989
bonds (distance) P-C4' energy: -60.544
flat angles C4'-P-C4' energy: -68.846
flat angles P-C4'-P energy: -32.943
tors. eta vs tors. theta energy: -71.732
Dist. restrs. and SS energy: 1.803 (S_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: -919.237287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.237287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.318551 (E_RNA)
where:
Base-Base interactions energy: -648.348
where: short stacking energy: -247.674
Base-Backbone interact. energy: 3.418
local terms energy: -279.388700
where:
bonds (distance) C4'-P energy: -55.286
bonds (distance) P-C4' energy: -62.232
flat angles C4'-P-C4' energy: -58.154
flat angles P-C4'-P energy: -37.913
tors. eta vs tors. theta energy: -65.804
Dist. restrs. and SS energy: 5.081 (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: 10
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1364.220658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.220658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.499452 (E_RNA)
where:
Base-Base interactions energy: -975.566
where: short stacking energy: -388.091
Base-Backbone interact. energy: -4.606
local terms energy: -385.327820
where:
bonds (distance) C4'-P energy: -69.686
bonds (distance) P-C4' energy: -63.250
flat angles C4'-P-C4' energy: -77.303
flat angles P-C4'-P energy: -59.444
tors. eta vs tors. theta energy: -115.645
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: 2, replica: 9
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -1293.870640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.870640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.026147 (E_RNA)
where:
Base-Base interactions energy: -919.527
where: short stacking energy: -371.207
Base-Backbone interact. energy: 0.276
local terms energy: -374.775424
where:
bonds (distance) C4'-P energy: -57.633
bonds (distance) P-C4' energy: -69.864
flat angles C4'-P-C4' energy: -82.707
flat angles P-C4'-P energy: -54.064
tors. eta vs tors. theta energy: -110.507
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -1240.465605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.465605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.040114 (E_RNA)
where:
Base-Base interactions energy: -889.222
where: short stacking energy: -366.958
Base-Backbone interact. energy: -1.603
local terms energy: -350.214697
where:
bonds (distance) C4'-P energy: -59.243
bonds (distance) P-C4' energy: -62.024
flat angles C4'-P-C4' energy: -73.599
flat angles P-C4'-P energy: -53.434
tors. eta vs tors. theta energy: -101.914
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -1174.720991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.720991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.868389 (E_RNA)
where:
Base-Base interactions energy: -826.678
where: short stacking energy: -346.312
Base-Backbone interact. energy: -1.098
local terms energy: -348.092307
where:
bonds (distance) C4'-P energy: -57.912
bonds (distance) P-C4' energy: -58.104
flat angles C4'-P-C4' energy: -78.345
flat angles P-C4'-P energy: -48.660
tors. eta vs tors. theta energy: -105.071
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -1118.872891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.872891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.701637 (E_RNA)
where:
Base-Base interactions energy: -787.482
where: short stacking energy: -330.716
Base-Backbone interact. energy: 1.605
local terms energy: -333.825380
where:
bonds (distance) C4'-P energy: -67.760
bonds (distance) P-C4' energy: -59.140
flat angles C4'-P-C4' energy: -64.782
flat angles P-C4'-P energy: -48.284
tors. eta vs tors. theta energy: -93.860
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: 6, replica: 1
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -1094.782072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.782072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.018279 (E_RNA)
where:
Base-Base interactions energy: -770.673
where: short stacking energy: -319.856
Base-Backbone interact. energy: -0.978
local terms energy: -324.367167
where:
bonds (distance) C4'-P energy: -53.671
bonds (distance) P-C4' energy: -61.683
flat angles C4'-P-C4' energy: -70.708
flat angles P-C4'-P energy: -53.565
tors. eta vs tors. theta energy: -84.739
Dist. restrs. and SS energy: 1.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -1051.404983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.404983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.435163 (E_RNA)
where:
Base-Base interactions energy: -747.834
where: short stacking energy: -312.385
Base-Backbone interact. energy: 0.302
local terms energy: -304.903429
where:
bonds (distance) C4'-P energy: -57.567
bonds (distance) P-C4' energy: -62.284
flat angles C4'-P-C4' energy: -71.086
flat angles P-C4'-P energy: -36.256
tors. eta vs tors. theta energy: -77.711
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: 8, replica: 4
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -998.236599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.236599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.185829 (E_RNA)
where:
Base-Base interactions energy: -721.744
where: short stacking energy: -302.178
Base-Backbone interact. energy: 3.561
local terms energy: -283.002360
where:
bonds (distance) C4'-P energy: -48.894
bonds (distance) P-C4' energy: -42.329
flat angles C4'-P-C4' energy: -65.825
flat angles P-C4'-P energy: -53.345
tors. eta vs tors. theta energy: -72.610
Dist. restrs. and SS energy: 2.949 (S_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: 315
Temperature: 1.300000
Total energy: -993.232681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.232681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.705276 (E_RNA)
where:
Base-Base interactions energy: -716.987
where: short stacking energy: -274.245
Base-Backbone interact. energy: -0.220
local terms energy: -281.497969
where:
bonds (distance) C4'-P energy: -57.798
bonds (distance) P-C4' energy: -50.077
flat angles C4'-P-C4' energy: -58.588
flat angles P-C4'-P energy: -46.474
tors. eta vs tors. theta energy: -68.561
Dist. restrs. and SS energy: 5.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -916.331942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.331942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.133892 (E_RNA)
where:
Base-Base interactions energy: -645.196
where: short stacking energy: -255.608
Base-Backbone interact. energy: -1.928
local terms energy: -272.009915
where:
bonds (distance) C4'-P energy: -42.358
bonds (distance) P-C4' energy: -56.794
flat angles C4'-P-C4' energy: -61.789
flat angles P-C4'-P energy: -46.644
tors. eta vs tors. theta energy: -64.424
Dist. restrs. and SS energy: 2.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1292.345974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.345974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.004970 (E_RNA)
where:
Base-Base interactions energy: -922.404
where: short stacking energy: -362.772
Base-Backbone interact. energy: -0.878
local terms energy: -369.723323
where:
bonds (distance) C4'-P energy: -72.860
bonds (distance) P-C4' energy: -59.263
flat angles C4'-P-C4' energy: -81.883
flat angles P-C4'-P energy: -59.991
tors. eta vs tors. theta energy: -95.727
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: 10
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -1352.210001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.210001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.941471 (E_RNA)
where:
Base-Base interactions energy: -954.300
where: short stacking energy: -388.524
Base-Backbone interact. energy: -0.256
local terms energy: -398.385601
where:
bonds (distance) C4'-P energy: -66.185
bonds (distance) P-C4' energy: -76.044
flat angles C4'-P-C4' energy: -80.409
flat angles P-C4'-P energy: -61.877
tors. eta vs tors. theta energy: -113.870
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -1235.135567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.135567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.538341 (E_RNA)
where:
Base-Base interactions energy: -868.601
where: short stacking energy: -359.745
Base-Backbone interact. energy: -1.051
local terms energy: -366.886594
where:
bonds (distance) C4'-P energy: -70.697
bonds (distance) P-C4' energy: -61.663
flat angles C4'-P-C4' energy: -80.689
flat angles P-C4'-P energy: -49.429
tors. eta vs tors. theta energy: -104.410
Dist. restrs. and SS energy: 1.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -1162.231884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.231884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.909680 (E_RNA)
where:
Base-Base interactions energy: -820.498
where: short stacking energy: -359.455
Base-Backbone interact. energy: -0.041
local terms energy: -342.370715
where:
bonds (distance) C4'-P energy: -59.679
bonds (distance) P-C4' energy: -55.424
flat angles C4'-P-C4' energy: -75.717
flat angles P-C4'-P energy: -47.163
tors. eta vs tors. theta energy: -104.387
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: 5, replica: 5
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -1163.822643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.822643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.836867 (E_RNA)
where:
Base-Base interactions energy: -813.293
where: short stacking energy: -342.082
Base-Backbone interact. energy: -1.496
local terms energy: -350.048321
where:
bonds (distance) C4'-P energy: -59.777
bonds (distance) P-C4' energy: -71.231
flat angles C4'-P-C4' energy: -63.898
flat angles P-C4'-P energy: -51.069
tors. eta vs tors. theta energy: -104.073
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -1096.156937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.156937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.193819 (E_RNA)
where:
Base-Base interactions energy: -771.706
where: short stacking energy: -329.509
Base-Backbone interact. energy: -0.286
local terms energy: -326.260333
where:
bonds (distance) C4'-P energy: -55.509
bonds (distance) P-C4' energy: -62.298
flat angles C4'-P-C4' energy: -72.279
flat angles P-C4'-P energy: -46.544
tors. eta vs tors. theta energy: -89.631
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -1064.730934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.730934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.192250 (E_RNA)
where:
Base-Base interactions energy: -751.297
where: short stacking energy: -322.716
Base-Backbone interact. energy: 0.786
local terms energy: -316.126292
where:
bonds (distance) C4'-P energy: -60.908
bonds (distance) P-C4' energy: -58.334
flat angles C4'-P-C4' energy: -66.445
flat angles P-C4'-P energy: -41.733
tors. eta vs tors. theta energy: -88.706
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -1002.966990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.966990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.787987 (E_RNA)
where:
Base-Base interactions energy: -719.840
where: short stacking energy: -277.993
Base-Backbone interact. energy: 0.647
local terms energy: -285.594830
where:
bonds (distance) C4'-P energy: -41.915
bonds (distance) P-C4' energy: -53.703
flat angles C4'-P-C4' energy: -72.823
flat angles P-C4'-P energy: -38.234
tors. eta vs tors. theta energy: -78.919
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -960.594191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.594191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.113462 (E_RNA)
where:
Base-Base interactions energy: -699.886
where: short stacking energy: -274.728
Base-Backbone interact. energy: 1.606
local terms energy: -268.834076
where:
bonds (distance) C4'-P energy: -53.498
bonds (distance) P-C4' energy: -57.567
flat angles C4'-P-C4' energy: -50.828
flat angles P-C4'-P energy: -32.574
tors. eta vs tors. theta energy: -74.367
Dist. restrs. and SS energy: 6.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -943.021594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.021594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.415104 (E_RNA)
where:
Base-Base interactions energy: -677.663
where: short stacking energy: -273.364
Base-Backbone interact. energy: -1.434
local terms energy: -270.318777
where:
bonds (distance) C4'-P energy: -48.141
bonds (distance) P-C4' energy: -45.677
flat angles C4'-P-C4' energy: -59.616
flat angles P-C4'-P energy: -42.092
tors. eta vs tors. theta energy: -74.793
Dist. restrs. and SS energy: 6.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1322.046438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1322.046438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.591172 (E_RNA)
where:
Base-Base interactions energy: -957.036
where: short stacking energy: -384.760
Base-Backbone interact. energy: -0.441
local terms energy: -365.114824
where:
bonds (distance) C4'-P energy: -59.098
bonds (distance) P-C4' energy: -61.303
flat angles C4'-P-C4' energy: -78.243
flat angles P-C4'-P energy: -58.394
tors. eta vs tors. theta energy: -108.077
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: 2, replica: 10
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -1353.306551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.306551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.170825 (E_RNA)
where:
Base-Base interactions energy: -973.871
where: short stacking energy: -388.279
Base-Backbone interact. energy: -4.259
local terms energy: -376.040551
where:
bonds (distance) C4'-P energy: -65.093
bonds (distance) P-C4' energy: -66.232
flat angles C4'-P-C4' energy: -78.256
flat angles P-C4'-P energy: -52.933
tors. eta vs tors. theta energy: -113.527
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: 3, replica: 7
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -1250.336761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.336761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.912966 (E_RNA)
where:
Base-Base interactions energy: -884.831
where: short stacking energy: -380.144
Base-Backbone interact. energy: -3.013
local terms energy: -364.068933
where:
bonds (distance) C4'-P energy: -67.844
bonds (distance) P-C4' energy: -69.475
flat angles C4'-P-C4' energy: -76.734
flat angles P-C4'-P energy: -50.203
tors. eta vs tors. theta energy: -99.813
Dist. restrs. and SS energy: 1.576 (S_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: 317
Temperature: 1.050000
Total energy: -1172.301130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.301130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.242917 (E_RNA)
where:
Base-Base interactions energy: -826.160
where: short stacking energy: -358.469
Base-Backbone interact. energy: -0.861
local terms energy: -346.221878
where:
bonds (distance) C4'-P energy: -55.839
bonds (distance) P-C4' energy: -73.131
flat angles C4'-P-C4' energy: -73.178
flat angles P-C4'-P energy: -42.746
tors. eta vs tors. theta energy: -101.327
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -1127.702743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.702743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.551470 (E_RNA)
where:
Base-Base interactions energy: -786.467
where: short stacking energy: -323.813
Base-Backbone interact. energy: -1.436
local terms energy: -340.648518
where:
bonds (distance) C4'-P energy: -58.153
bonds (distance) P-C4' energy: -54.442
flat angles C4'-P-C4' energy: -71.458
flat angles P-C4'-P energy: -53.195
tors. eta vs tors. theta energy: -103.401
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: 1
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -1103.168636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.168636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.430858 (E_RNA)
where:
Base-Base interactions energy: -775.780
where: short stacking energy: -304.609
Base-Backbone interact. energy: -1.512
local terms energy: -327.138727
where:
bonds (distance) C4'-P energy: -51.199
bonds (distance) P-C4' energy: -62.517
flat angles C4'-P-C4' energy: -76.056
flat angles P-C4'-P energy: -56.234
tors. eta vs tors. theta energy: -81.132
Dist. restrs. and SS energy: 1.262 (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: 8
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -1055.529069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.529069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.778684 (E_RNA)
where:
Base-Base interactions energy: -750.666
where: short stacking energy: -320.072
Base-Backbone interact. energy: -0.408
local terms energy: -305.703873
where:
bonds (distance) C4'-P energy: -58.803
bonds (distance) P-C4' energy: -57.520
flat angles C4'-P-C4' energy: -68.839
flat angles P-C4'-P energy: -37.587
tors. eta vs tors. theta energy: -82.956
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: 8, replica: 4
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -1024.036878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.036878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.315712 (E_RNA)
where:
Base-Base interactions energy: -730.231
where: short stacking energy: -300.859
Base-Backbone interact. energy: 3.100
local terms energy: -301.185276
where:
bonds (distance) C4'-P energy: -57.439
bonds (distance) P-C4' energy: -55.367
flat angles C4'-P-C4' energy: -68.691
flat angles P-C4'-P energy: -42.695
tors. eta vs tors. theta energy: -76.993
Dist. restrs. and SS energy: 4.279 (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: 2
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -954.750011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.750011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.222706 (E_RNA)
where:
Base-Base interactions energy: -686.862
where: short stacking energy: -276.593
Base-Backbone interact. energy: -2.029
local terms energy: -272.331808
where:
bonds (distance) C4'-P energy: -45.024
bonds (distance) P-C4' energy: -49.632
flat angles C4'-P-C4' energy: -71.480
flat angles P-C4'-P energy: -35.743
tors. eta vs tors. theta energy: -70.452
Dist. restrs. and SS energy: 6.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -927.913238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.913238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.145467 (E_RNA)
where:
Base-Base interactions energy: -678.620
where: short stacking energy: -263.240
Base-Backbone interact. energy: 4.520
local terms energy: -256.045796
where:
bonds (distance) C4'-P energy: -39.282
bonds (distance) P-C4' energy: -50.079
flat angles C4'-P-C4' energy: -60.459
flat angles P-C4'-P energy: -38.594
tors. eta vs tors. theta energy: -67.632
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1366.711857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.711857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.665426 (E_RNA)
where:
Base-Base interactions energy: -986.215
where: short stacking energy: -401.107
Base-Backbone interact. energy: -3.949
local terms energy: -377.500686
where:
bonds (distance) C4'-P energy: -62.334
bonds (distance) P-C4' energy: -65.051
flat angles C4'-P-C4' energy: -80.716
flat angles P-C4'-P energy: -52.234
tors. eta vs tors. theta energy: -117.166
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: 2, replica: 9
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -1306.363122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.363122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1307.250530 (E_RNA)
where:
Base-Base interactions energy: -927.094
where: short stacking energy: -373.578
Base-Backbone interact. energy: -0.389
local terms energy: -379.766970
where:
bonds (distance) C4'-P energy: -66.618
bonds (distance) P-C4' energy: -77.985
flat angles C4'-P-C4' energy: -73.800
flat angles P-C4'-P energy: -57.324
tors. eta vs tors. theta energy: -104.039
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: 7
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -1260.040468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.040468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.399855 (E_RNA)
where:
Base-Base interactions energy: -888.243
where: short stacking energy: -380.672
Base-Backbone interact. energy: -1.649
local terms energy: -371.508167
where:
bonds (distance) C4'-P energy: -66.869
bonds (distance) P-C4' energy: -63.102
flat angles C4'-P-C4' energy: -74.082
flat angles P-C4'-P energy: -54.223
tors. eta vs tors. theta energy: -113.233
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: 4, replica: 6
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -1172.833940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.833940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.597493 (E_RNA)
where:
Base-Base interactions energy: -830.490
where: short stacking energy: -352.229
Base-Backbone interact. energy: 0.803
local terms energy: -344.909993
where:
bonds (distance) C4'-P energy: -53.848
bonds (distance) P-C4' energy: -59.939
flat angles C4'-P-C4' energy: -75.971
flat angles P-C4'-P energy: -52.013
tors. eta vs tors. theta energy: -103.139
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: 5, replica: 1
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -1116.903056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.903056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.292525 (E_RNA)
where:
Base-Base interactions energy: -770.405
where: short stacking energy: -333.728
Base-Backbone interact. energy: -1.960
local terms energy: -345.927614
where:
bonds (distance) C4'-P energy: -73.028
bonds (distance) P-C4' energy: -63.158
flat angles C4'-P-C4' energy: -72.302
flat angles P-C4'-P energy: -48.137
tors. eta vs tors. theta energy: -89.303
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: 6, replica: 5
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -1094.298333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.298333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.839453 (E_RNA)
where:
Base-Base interactions energy: -764.085
where: short stacking energy: -327.054
Base-Backbone interact. energy: 1.128
local terms energy: -331.883044
where:
bonds (distance) C4'-P energy: -56.539
bonds (distance) P-C4' energy: -70.593
flat angles C4'-P-C4' energy: -71.194
flat angles P-C4'-P energy: -45.252
tors. eta vs tors. theta energy: -88.304
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -1018.775763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.775763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.881793 (E_RNA)
where:
Base-Base interactions energy: -718.001
where: short stacking energy: -289.292
Base-Backbone interact. energy: 5.279
local terms energy: -308.159973
where:
bonds (distance) C4'-P energy: -60.538
bonds (distance) P-C4' energy: -72.725
flat angles C4'-P-C4' energy: -59.170
flat angles P-C4'-P energy: -36.306
tors. eta vs tors. theta energy: -79.421
Dist. restrs. and SS energy: 2.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -1037.630837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.630837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.392060 (E_RNA)
where:
Base-Base interactions energy: -722.523
where: short stacking energy: -282.579
Base-Backbone interact. energy: -1.850
local terms energy: -314.019223
where:
bonds (distance) C4'-P energy: -64.112
bonds (distance) P-C4' energy: -57.057
flat angles C4'-P-C4' energy: -69.940
flat angles P-C4'-P energy: -42.631
tors. eta vs tors. theta energy: -80.280
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -970.512503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.512503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.162286 (E_RNA)
where:
Base-Base interactions energy: -683.086
where: short stacking energy: -285.951
Base-Backbone interact. energy: -0.076
local terms energy: -290.000369
where:
bonds (distance) C4'-P energy: -55.460
bonds (distance) P-C4' energy: -58.585
flat angles C4'-P-C4' energy: -63.011
flat angles P-C4'-P energy: -37.526
tors. eta vs tors. theta energy: -75.419
Dist. restrs. and SS energy: 2.650 (S_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: 318
Temperature: 1.350000
Total energy: -941.594394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.594394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.352974 (E_RNA)
where:
Base-Base interactions energy: -660.297
where: short stacking energy: -258.693
Base-Backbone interact. energy: -2.506
local terms energy: -280.550111
where:
bonds (distance) C4'-P energy: -54.088
bonds (distance) P-C4' energy: -56.330
flat angles C4'-P-C4' energy: -60.586
flat angles P-C4'-P energy: -44.249
tors. eta vs tors. theta energy: -65.298
Dist. restrs. and SS energy: 1.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1363.325246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.325246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.584547 (E_RNA)
where:
Base-Base interactions energy: -973.682
where: short stacking energy: -387.849
Base-Backbone interact. energy: -3.228
local terms energy: -386.674299
where:
bonds (distance) C4'-P energy: -64.232
bonds (distance) P-C4' energy: -72.360
flat angles C4'-P-C4' energy: -81.254
flat angles P-C4'-P energy: -54.143
tors. eta vs tors. theta energy: -114.685
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: 9
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -1308.473498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.473498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.842336 (E_RNA)
where:
Base-Base interactions energy: -950.430
where: short stacking energy: -387.725
Base-Backbone interact. energy: -0.148
local terms energy: -358.264448
where:
bonds (distance) C4'-P energy: -57.434
bonds (distance) P-C4' energy: -56.680
flat angles C4'-P-C4' energy: -76.626
flat angles P-C4'-P energy: -55.562
tors. eta vs tors. theta energy: -111.964
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -1233.996165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.996165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.055884 (E_RNA)
where:
Base-Base interactions energy: -867.713
where: short stacking energy: -361.170
Base-Backbone interact. energy: 0.744
local terms energy: -368.087038
where:
bonds (distance) C4'-P energy: -67.135
bonds (distance) P-C4' energy: -73.410
flat angles C4'-P-C4' energy: -75.773
flat angles P-C4'-P energy: -42.857
tors. eta vs tors. theta energy: -108.913
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: 6
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -1166.643584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.643584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.238658 (E_RNA)
where:
Base-Base interactions energy: -818.842
where: short stacking energy: -334.951
Base-Backbone interact. energy: 0.207
local terms energy: -349.603139
where:
bonds (distance) C4'-P energy: -60.740
bonds (distance) P-C4' energy: -67.903
flat angles C4'-P-C4' energy: -72.266
flat angles P-C4'-P energy: -50.848
tors. eta vs tors. theta energy: -97.846
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: 5, replica: 1
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -1103.568228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.568228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.853633 (E_RNA)
where:
Base-Base interactions energy: -767.723
where: short stacking energy: -326.202
Base-Backbone interact. energy: 3.115
local terms energy: -340.245392
where:
bonds (distance) C4'-P energy: -56.729
bonds (distance) P-C4' energy: -67.523
flat angles C4'-P-C4' energy: -74.686
flat angles P-C4'-P energy: -47.418
tors. eta vs tors. theta energy: -93.890
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -1108.322275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.322275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.691626 (E_RNA)
where:
Base-Base interactions energy: -778.821
where: short stacking energy: -325.557
Base-Backbone interact. energy: -0.895
local terms energy: -328.975076
where:
bonds (distance) C4'-P energy: -60.615
bonds (distance) P-C4' energy: -55.144
flat angles C4'-P-C4' energy: -74.817
flat angles P-C4'-P energy: -44.352
tors. eta vs tors. theta energy: -94.048
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: 7, replica: 4
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -1080.820780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.820780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.574321 (E_RNA)
where:
Base-Base interactions energy: -761.358
where: short stacking energy: -294.485
Base-Backbone interact. energy: -0.638
local terms energy: -319.577791
where:
bonds (distance) C4'-P energy: -63.731
bonds (distance) P-C4' energy: -60.808
flat angles C4'-P-C4' energy: -66.248
flat angles P-C4'-P energy: -46.931
tors. eta vs tors. theta energy: -81.861
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: 8, replica: 8
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -1044.679465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.679465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.320048 (E_RNA)
where:
Base-Base interactions energy: -747.542
where: short stacking energy: -310.892
Base-Backbone interact. energy: -0.457
local terms energy: -299.321279
where:
bonds (distance) C4'-P energy: -56.725
bonds (distance) P-C4' energy: -62.325
flat angles C4'-P-C4' energy: -58.541
flat angles P-C4'-P energy: -38.851
tors. eta vs tors. theta energy: -82.880
Dist. restrs. and SS energy: 2.641 (S_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: 319
Temperature: 1.300000
Total energy: -963.027090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.027090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.517705 (E_RNA)
where:
Base-Base interactions energy: -677.189
where: short stacking energy: -266.876
Base-Backbone interact. energy: 0.465
local terms energy: -287.793207
where:
bonds (distance) C4'-P energy: -49.645
bonds (distance) P-C4' energy: -56.983
flat angles C4'-P-C4' energy: -62.875
flat angles P-C4'-P energy: -45.729
tors. eta vs tors. theta energy: -72.561
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: 2
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -944.015591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.015591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.630634 (E_RNA)
where:
Base-Base interactions energy: -681.067
where: short stacking energy: -268.772
Base-Backbone interact. energy: 0.014
local terms energy: -269.578449
where:
bonds (distance) C4'-P energy: -49.231
bonds (distance) P-C4' energy: -52.118
flat angles C4'-P-C4' energy: -65.718
flat angles P-C4'-P energy: -42.939
tors. eta vs tors. theta energy: -59.572
Dist. restrs. and SS energy: 6.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1349.202087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.202087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.883017 (E_RNA)
where:
Base-Base interactions energy: -969.554
where: short stacking energy: -385.572
Base-Backbone interact. energy: -4.140
local terms energy: -376.189131
where:
bonds (distance) C4'-P energy: -69.108
bonds (distance) P-C4' energy: -69.830
flat angles C4'-P-C4' energy: -79.403
flat angles P-C4'-P energy: -48.429
tors. eta vs tors. theta energy: -109.419
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: 2, replica: 9
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -1313.719319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.719319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1314.537993 (E_RNA)
where:
Base-Base interactions energy: -931.335
where: short stacking energy: -379.606
Base-Backbone interact. energy: -1.104
local terms energy: -382.099246
where:
bonds (distance) C4'-P energy: -61.640
bonds (distance) P-C4' energy: -79.856
flat angles C4'-P-C4' energy: -74.310
flat angles P-C4'-P energy: -54.910
tors. eta vs tors. theta energy: -111.383
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: 3, replica: 7
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -1250.362633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.362633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.925429 (E_RNA)
where:
Base-Base interactions energy: -893.142
where: short stacking energy: -377.838
Base-Backbone interact. energy: -0.136
local terms energy: -357.647298
where:
bonds (distance) C4'-P energy: -68.447
bonds (distance) P-C4' energy: -52.690
flat angles C4'-P-C4' energy: -74.630
flat angles P-C4'-P energy: -55.990
tors. eta vs tors. theta energy: -105.890
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: 6
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -1156.698403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.698403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.883792 (E_RNA)
where:
Base-Base interactions energy: -806.078
where: short stacking energy: -345.906
Base-Backbone interact. energy: -0.679
local terms energy: -350.127258
where:
bonds (distance) C4'-P energy: -59.095
bonds (distance) P-C4' energy: -72.194
flat angles C4'-P-C4' energy: -71.219
flat angles P-C4'-P energy: -56.062
tors. eta vs tors. theta energy: -91.556
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -1150.536906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.536906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.122265 (E_RNA)
where:
Base-Base interactions energy: -801.487
where: short stacking energy: -344.844
Base-Backbone interact. energy: -0.546
local terms energy: -350.089111
where:
bonds (distance) C4'-P energy: -53.187
bonds (distance) P-C4' energy: -64.616
flat angles C4'-P-C4' energy: -72.633
flat angles P-C4'-P energy: -55.402
tors. eta vs tors. theta energy: -104.250
Dist. restrs. and SS energy: 1.585 (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: 1
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -1081.716445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.716445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.703101 (E_RNA)
where:
Base-Base interactions energy: -754.257
where: short stacking energy: -314.439
Base-Backbone interact. energy: -0.720
local terms energy: -327.726720
where:
bonds (distance) C4'-P energy: -59.012
bonds (distance) P-C4' energy: -60.680
flat angles C4'-P-C4' energy: -75.806
flat angles P-C4'-P energy: -45.818
tors. eta vs tors. theta energy: -86.411
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: 7, replica: 8
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -1047.623376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.623376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.786102 (E_RNA)
where:
Base-Base interactions energy: -753.278
where: short stacking energy: -306.167
Base-Backbone interact. energy: -1.070
local terms energy: -294.438663
where:
bonds (distance) C4'-P energy: -56.208
bonds (distance) P-C4' energy: -45.493
flat angles C4'-P-C4' energy: -65.779
flat angles P-C4'-P energy: -38.914
tors. eta vs tors. theta energy: -88.044
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: 8, replica: 4
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -1068.764330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.764330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.108419 (E_RNA)
where:
Base-Base interactions energy: -782.191
where: short stacking energy: -307.886
Base-Backbone interact. energy: 1.531
local terms energy: -289.448411
where:
bonds (distance) C4'-P energy: -40.158
bonds (distance) P-C4' energy: -56.699
flat angles C4'-P-C4' energy: -63.781
flat angles P-C4'-P energy: -49.352
tors. eta vs tors. theta energy: -79.459
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: 9, replica: 2
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -953.894372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.894372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.952744 (E_RNA)
where:
Base-Base interactions energy: -688.359
where: short stacking energy: -268.988
Base-Backbone interact. energy: -1.295
local terms energy: -272.297878
where:
bonds (distance) C4'-P energy: -54.906
bonds (distance) P-C4' energy: -46.630
flat angles C4'-P-C4' energy: -69.019
flat angles P-C4'-P energy: -34.701
tors. eta vs tors. theta energy: -67.041
Dist. restrs. and SS energy: 8.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -925.080601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.080601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.816916 (E_RNA)
where:
Base-Base interactions energy: -667.699
where: short stacking energy: -264.047
Base-Backbone interact. energy: 1.450
local terms energy: -260.567779
where:
bonds (distance) C4'-P energy: -53.723
bonds (distance) P-C4' energy: -48.858
flat angles C4'-P-C4' energy: -62.613
flat angles P-C4'-P energy: -38.333
tors. eta vs tors. theta energy: -57.041
Dist. restrs. and SS energy: 1.736 (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: 10
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -1353.911393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.911393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.129076 (E_RNA)
where:
Base-Base interactions energy: -975.781
where: short stacking energy: -383.617
Base-Backbone interact. energy: -0.667
local terms energy: -378.680637
where:
bonds (distance) C4'-P energy: -64.589
bonds (distance) P-C4' energy: -72.039
flat angles C4'-P-C4' energy: -75.924
flat angles P-C4'-P energy: -56.719
tors. eta vs tors. theta energy: -109.409
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -1297.670957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.670957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.160610 (E_RNA)
where:
Base-Base interactions energy: -929.464
where: short stacking energy: -372.046
Base-Backbone interact. energy: -1.511
local terms energy: -367.185852
where:
bonds (distance) C4'-P energy: -61.882
bonds (distance) P-C4' energy: -66.657
flat angles C4'-P-C4' energy: -80.392
flat angles P-C4'-P energy: -51.505
tors. eta vs tors. theta energy: -106.750
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -1259.149125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.149125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.902279 (E_RNA)
where:
Base-Base interactions energy: -895.702
where: short stacking energy: -382.744
Base-Backbone interact. energy: 0.175
local terms energy: -364.374997
where:
bonds (distance) C4'-P energy: -63.391
bonds (distance) P-C4' energy: -63.506
flat angles C4'-P-C4' energy: -82.446
flat angles P-C4'-P energy: -42.100
tors. eta vs tors. theta energy: -112.931
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: 4, replica: 5
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -1163.675784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.675784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.224633 (E_RNA)
where:
Base-Base interactions energy: -807.790
where: short stacking energy: -336.750
Base-Backbone interact. energy: -0.508
local terms energy: -355.927097
where:
bonds (distance) C4'-P energy: -58.543
bonds (distance) P-C4' energy: -71.207
flat angles C4'-P-C4' energy: -74.069
flat angles P-C4'-P energy: -54.972
tors. eta vs tors. theta energy: -97.136
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: 6
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -1122.637804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.637804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.962668 (E_RNA)
where:
Base-Base interactions energy: -786.075
where: short stacking energy: -319.309
Base-Backbone interact. energy: -0.408
local terms energy: -338.121338
where:
bonds (distance) C4'-P energy: -61.559
bonds (distance) P-C4' energy: -63.087
flat angles C4'-P-C4' energy: -74.494
flat angles P-C4'-P energy: -50.008
tors. eta vs tors. theta energy: -88.974
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -1068.241986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.241986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.586022 (E_RNA)
where:
Base-Base interactions energy: -735.509
where: short stacking energy: -311.602
Base-Backbone interact. energy: 1.488
local terms energy: -335.564211
where:
bonds (distance) C4'-P energy: -60.550
bonds (distance) P-C4' energy: -64.223
flat angles C4'-P-C4' energy: -66.965
flat angles P-C4'-P energy: -49.558
tors. eta vs tors. theta energy: -94.268
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: 7, replica: 1
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -1059.735979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.735979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.029013 (E_RNA)
where:
Base-Base interactions energy: -753.598
where: short stacking energy: -314.498
Base-Backbone interact. energy: 0.291
local terms energy: -307.721847
where:
bonds (distance) C4'-P energy: -45.015
bonds (distance) P-C4' energy: -59.653
flat angles C4'-P-C4' energy: -63.347
flat angles P-C4'-P energy: -55.346
tors. eta vs tors. theta energy: -84.361
Dist. restrs. and SS energy: 1.293 (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: 4
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -1053.544280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.544280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.750655 (E_RNA)
where:
Base-Base interactions energy: -751.361
where: short stacking energy: -315.512
Base-Backbone interact. energy: 4.845
local terms energy: -308.235276
where:
bonds (distance) C4'-P energy: -54.813
bonds (distance) P-C4' energy: -63.194
flat angles C4'-P-C4' energy: -65.263
flat angles P-C4'-P energy: -37.688
tors. eta vs tors. theta energy: -87.278
Dist. restrs. and SS energy: 1.206 (S_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: 321
Temperature: 1.300000
Total energy: -956.435966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.435966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.259060 (E_RNA)
where:
Base-Base interactions energy: -657.650
where: short stacking energy: -266.519
Base-Backbone interact. energy: -0.562
local terms energy: -304.047067
where:
bonds (distance) C4'-P energy: -59.552
bonds (distance) P-C4' energy: -64.811
flat angles C4'-P-C4' energy: -60.355
flat angles P-C4'-P energy: -51.098
tors. eta vs tors. theta energy: -68.231
Dist. restrs. and SS energy: 5.823 (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: 3
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -912.887996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.887996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.140938 (E_RNA)
where:
Base-Base interactions energy: -645.389
where: short stacking energy: -253.504
Base-Backbone interact. energy: -0.600
local terms energy: -268.152452
where:
bonds (distance) C4'-P energy: -44.663
bonds (distance) P-C4' energy: -50.247
flat angles C4'-P-C4' energy: -66.992
flat angles P-C4'-P energy: -48.823
tors. eta vs tors. theta energy: -57.427
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: 1, replica: 10
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1362.699768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.699768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.713867 (E_RNA)
where:
Base-Base interactions energy: -984.950
where: short stacking energy: -389.009
Base-Backbone interact. energy: -1.927
local terms energy: -376.836949
where:
bonds (distance) C4'-P energy: -59.098
bonds (distance) P-C4' energy: -66.534
flat angles C4'-P-C4' energy: -81.357
flat angles P-C4'-P energy: -57.478
tors. eta vs tors. theta energy: -112.370
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -1292.265403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.265403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.354120 (E_RNA)
where:
Base-Base interactions energy: -924.886
where: short stacking energy: -368.102
Base-Backbone interact. energy: -2.550
local terms energy: -365.918139
where:
bonds (distance) C4'-P energy: -57.602
bonds (distance) P-C4' energy: -67.141
flat angles C4'-P-C4' energy: -80.837
flat angles P-C4'-P energy: -53.503
tors. eta vs tors. theta energy: -106.835
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -1266.510912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.510912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.213769 (E_RNA)
where:
Base-Base interactions energy: -886.198
where: short stacking energy: -375.220
Base-Backbone interact. energy: -1.167
local terms energy: -379.849408
where:
bonds (distance) C4'-P energy: -64.653
bonds (distance) P-C4' energy: -66.267
flat angles C4'-P-C4' energy: -82.724
flat angles P-C4'-P energy: -52.956
tors. eta vs tors. theta energy: -113.249
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: 5
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -1157.774865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.774865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.739024 (E_RNA)
where:
Base-Base interactions energy: -805.761
where: short stacking energy: -350.940
Base-Backbone interact. energy: -0.342
local terms energy: -352.636584
where:
bonds (distance) C4'-P energy: -56.376
bonds (distance) P-C4' energy: -71.601
flat angles C4'-P-C4' energy: -72.679
flat angles P-C4'-P energy: -48.076
tors. eta vs tors. theta energy: -103.904
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -1128.066464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.066464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.292130 (E_RNA)
where:
Base-Base interactions energy: -813.692
where: short stacking energy: -342.514
Base-Backbone interact. energy: -0.524
local terms energy: -315.076058
where:
bonds (distance) C4'-P energy: -53.592
bonds (distance) P-C4' energy: -56.404
flat angles C4'-P-C4' energy: -67.280
flat angles P-C4'-P energy: -42.180
tors. eta vs tors. theta energy: -95.620
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: 6, replica: 8
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -1084.710526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.710526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.426045 (E_RNA)
where:
Base-Base interactions energy: -762.252
where: short stacking energy: -327.544
Base-Backbone interact. energy: -1.063
local terms energy: -322.111228
where:
bonds (distance) C4'-P energy: -54.771
bonds (distance) P-C4' energy: -54.489
flat angles C4'-P-C4' energy: -68.772
flat angles P-C4'-P energy: -52.814
tors. eta vs tors. theta energy: -91.264
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: 7, replica: 4
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -1068.271747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.271747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.451681 (E_RNA)
where:
Base-Base interactions energy: -763.798
where: short stacking energy: -329.960
Base-Backbone interact. energy: 1.725
local terms energy: -307.379373
where:
bonds (distance) C4'-P energy: -57.588
bonds (distance) P-C4' energy: -58.106
flat angles C4'-P-C4' energy: -65.130
flat angles P-C4'-P energy: -40.721
tors. eta vs tors. theta energy: -85.834
Dist. restrs. and SS energy: 1.180 (S_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: 322
Temperature: 1.250000
Total energy: -1018.440225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.440225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.485571 (E_RNA)
where:
Base-Base interactions energy: -734.254
where: short stacking energy: -284.473
Base-Backbone interact. energy: -0.718
local terms energy: -285.940982
where:
bonds (distance) C4'-P energy: -59.578
bonds (distance) P-C4' energy: -51.492
flat angles C4'-P-C4' energy: -58.110
flat angles P-C4'-P energy: -47.801
tors. eta vs tors. theta energy: -68.960
Dist. restrs. and SS energy: 1.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -984.047439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.047439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.986228 (E_RNA)
where:
Base-Base interactions energy: -690.764
where: short stacking energy: -280.140
Base-Backbone interact. energy: 1.072
local terms energy: -295.294212
where:
bonds (distance) C4'-P energy: -55.457
bonds (distance) P-C4' energy: -57.809
flat angles C4'-P-C4' energy: -64.639
flat angles P-C4'-P energy: -48.643
tors. eta vs tors. theta energy: -68.747
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: 10, replica: 3
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -947.086561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.086561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.283057 (E_RNA)
where:
Base-Base interactions energy: -691.441
where: short stacking energy: -268.632
Base-Backbone interact. energy: 5.563
local terms energy: -262.405186
where:
bonds (distance) C4'-P energy: -54.805
bonds (distance) P-C4' energy: -44.436
flat angles C4'-P-C4' energy: -49.862
flat angles P-C4'-P energy: -45.341
tors. eta vs tors. theta energy: -67.962
Dist. restrs. and SS energy: 1.196 (S_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: 323
Temperature: 0.900000
Total energy: -1363.622532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.622532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.071206 (E_RNA)
where:
Base-Base interactions energy: -989.931
where: short stacking energy: -386.240
Base-Backbone interact. energy: -2.555
local terms energy: -371.586186
where:
bonds (distance) C4'-P energy: -61.558
bonds (distance) P-C4' energy: -62.549
flat angles C4'-P-C4' energy: -78.288
flat angles P-C4'-P energy: -58.029
tors. eta vs tors. theta energy: -111.163
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: 7
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -1273.966034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.966034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.721661 (E_RNA)
where:
Base-Base interactions energy: -898.401
where: short stacking energy: -381.296
Base-Backbone interact. energy: -1.803
local terms energy: -374.517649
where:
bonds (distance) C4'-P energy: -66.458
bonds (distance) P-C4' energy: -62.998
flat angles C4'-P-C4' energy: -77.320
flat angles P-C4'-P energy: -52.452
tors. eta vs tors. theta energy: -115.291
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: 3, replica: 9
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -1278.575378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.575378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.166546 (E_RNA)
where:
Base-Base interactions energy: -920.147
where: short stacking energy: -362.795
Base-Backbone interact. energy: -0.343
local terms energy: -359.675911
where:
bonds (distance) C4'-P energy: -65.482
bonds (distance) P-C4' energy: -64.150
flat angles C4'-P-C4' energy: -71.515
flat angles P-C4'-P energy: -55.062
tors. eta vs tors. theta energy: -103.467
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -1146.391517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.391517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.634967 (E_RNA)
where:
Base-Base interactions energy: -809.237
where: short stacking energy: -343.095
Base-Backbone interact. energy: 1.029
local terms energy: -340.427224
where:
bonds (distance) C4'-P energy: -55.325
bonds (distance) P-C4' energy: -62.574
flat angles C4'-P-C4' energy: -77.180
flat angles P-C4'-P energy: -53.757
tors. eta vs tors. theta energy: -91.591
Dist. restrs. and SS energy: 2.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -1138.178474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.178474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.262525 (E_RNA)
where:
Base-Base interactions energy: -794.102
where: short stacking energy: -334.678
Base-Backbone interact. energy: 0.253
local terms energy: -345.413785
where:
bonds (distance) C4'-P energy: -60.255
bonds (distance) P-C4' energy: -62.857
flat angles C4'-P-C4' energy: -75.873
flat angles P-C4'-P energy: -47.844
tors. eta vs tors. theta energy: -98.584
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -1106.512699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.512699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.932044 (E_RNA)
where:
Base-Base interactions energy: -789.984
where: short stacking energy: -326.871
Base-Backbone interact. energy: 2.781
local terms energy: -320.728996
where:
bonds (distance) C4'-P energy: -55.064
bonds (distance) P-C4' energy: -62.497
flat angles C4'-P-C4' energy: -64.180
flat angles P-C4'-P energy: -53.516
tors. eta vs tors. theta energy: -85.472
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: 7, replica: 8
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -1061.391675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.391675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.957462 (E_RNA)
where:
Base-Base interactions energy: -751.991
where: short stacking energy: -320.343
Base-Backbone interact. energy: 1.102
local terms energy: -311.068500
where:
bonds (distance) C4'-P energy: -54.814
bonds (distance) P-C4' energy: -50.634
flat angles C4'-P-C4' energy: -68.188
flat angles P-C4'-P energy: -45.191
tors. eta vs tors. theta energy: -92.242
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: 1
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -1005.722184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.722184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.556418 (E_RNA)
where:
Base-Base interactions energy: -708.178
where: short stacking energy: -288.055
Base-Backbone interact. energy: -1.086
local terms energy: -297.292587
where:
bonds (distance) C4'-P energy: -55.725
bonds (distance) P-C4' energy: -56.299
flat angles C4'-P-C4' energy: -64.631
flat angles P-C4'-P energy: -43.494
tors. eta vs tors. theta energy: -77.144
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: 9, replica: 2
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -973.217024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.217024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.639486 (E_RNA)
where:
Base-Base interactions energy: -707.287
where: short stacking energy: -285.113
Base-Backbone interact. energy: -0.617
local terms energy: -266.735321
where:
bonds (distance) C4'-P energy: -51.106
bonds (distance) P-C4' energy: -39.474
flat angles C4'-P-C4' energy: -58.604
flat angles P-C4'-P energy: -44.572
tors. eta vs tors. theta energy: -72.979
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: 10, replica: 3
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -933.446861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.446861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.458660 (E_RNA)
where:
Base-Base interactions energy: -654.236
where: short stacking energy: -262.498
Base-Backbone interact. energy: 0.549
local terms energy: -281.771067
where:
bonds (distance) C4'-P energy: -49.820
bonds (distance) P-C4' energy: -62.810
flat angles C4'-P-C4' energy: -60.521
flat angles P-C4'-P energy: -42.857
tors. eta vs tors. theta energy: -65.764
Dist. restrs. and SS energy: 2.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1353.774014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.774014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.197411 (E_RNA)
where:
Base-Base interactions energy: -987.612
where: short stacking energy: -395.255
Base-Backbone interact. energy: -3.071
local terms energy: -363.514219
where:
bonds (distance) C4'-P energy: -61.407
bonds (distance) P-C4' energy: -68.315
flat angles C4'-P-C4' energy: -72.642
flat angles P-C4'-P energy: -48.185
tors. eta vs tors. theta energy: -112.964
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: 2, replica: 7
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -1280.303084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.303084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.398564 (E_RNA)
where:
Base-Base interactions energy: -913.390
where: short stacking energy: -375.494
Base-Backbone interact. energy: -2.478
local terms energy: -365.530097
where:
bonds (distance) C4'-P energy: -65.361
bonds (distance) P-C4' energy: -60.042
flat angles C4'-P-C4' energy: -73.269
flat angles P-C4'-P energy: -57.541
tors. eta vs tors. theta energy: -109.317
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: 3, replica: 9
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -1267.960901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.960901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.335132 (E_RNA)
where:
Base-Base interactions energy: -910.560
where: short stacking energy: -370.867
Base-Backbone interact. energy: -1.725
local terms energy: -356.050325
where:
bonds (distance) C4'-P energy: -60.779
bonds (distance) P-C4' energy: -68.140
flat angles C4'-P-C4' energy: -78.049
flat angles P-C4'-P energy: -46.259
tors. eta vs tors. theta energy: -102.823
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: 4, replica: 6
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -1161.739781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.739781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.147631 (E_RNA)
where:
Base-Base interactions energy: -817.521
where: short stacking energy: -353.397
Base-Backbone interact. energy: -0.847
local terms energy: -343.780127
where:
bonds (distance) C4'-P energy: -57.625
bonds (distance) P-C4' energy: -71.787
flat angles C4'-P-C4' energy: -68.774
flat angles P-C4'-P energy: -43.365
tors. eta vs tors. theta energy: -102.230
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -1127.498264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.498264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.287224 (E_RNA)
where:
Base-Base interactions energy: -791.503
where: short stacking energy: -335.131
Base-Backbone interact. energy: 2.198
local terms energy: -339.982253
where:
bonds (distance) C4'-P energy: -65.966
bonds (distance) P-C4' energy: -64.080
flat angles C4'-P-C4' energy: -74.921
flat angles P-C4'-P energy: -43.383
tors. eta vs tors. theta energy: -91.632
Dist. restrs. and SS energy: 1.789 (S_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: 324
Temperature: 1.150000
Total energy: -1120.373476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.373476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.873413 (E_RNA)
where:
Base-Base interactions energy: -788.128
where: short stacking energy: -329.752
Base-Backbone interact. energy: -0.131
local terms energy: -332.614245
where:
bonds (distance) C4'-P energy: -62.020
bonds (distance) P-C4' energy: -56.730
flat angles C4'-P-C4' energy: -78.474
flat angles P-C4'-P energy: -48.373
tors. eta vs tors. theta energy: -87.018
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -1052.940062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.940062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.916404 (E_RNA)
where:
Base-Base interactions energy: -741.886
where: short stacking energy: -301.832
Base-Backbone interact. energy: -0.574
local terms energy: -311.456174
where:
bonds (distance) C4'-P energy: -52.927
bonds (distance) P-C4' energy: -59.318
flat angles C4'-P-C4' energy: -62.614
flat angles P-C4'-P energy: -51.893
tors. eta vs tors. theta energy: -84.703
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: 8, replica: 1
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -1024.454811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.454811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.086585 (E_RNA)
where:
Base-Base interactions energy: -733.405
where: short stacking energy: -297.351
Base-Backbone interact. energy: -0.870
local terms energy: -291.811729
where:
bonds (distance) C4'-P energy: -52.238
bonds (distance) P-C4' energy: -47.578
flat angles C4'-P-C4' energy: -70.055
flat angles P-C4'-P energy: -40.240
tors. eta vs tors. theta energy: -81.701
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -990.480736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.480736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.685254 (E_RNA)
where:
Base-Base interactions energy: -714.605
where: short stacking energy: -287.465
Base-Backbone interact. energy: 3.344
local terms energy: -280.424422
where:
bonds (distance) C4'-P energy: -56.169
bonds (distance) P-C4' energy: -43.556
flat angles C4'-P-C4' energy: -68.484
flat angles P-C4'-P energy: -49.226
tors. eta vs tors. theta energy: -62.989
Dist. restrs. and SS energy: 1.205 (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: 3
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -921.659350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.659350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.004528 (E_RNA)
where:
Base-Base interactions energy: -678.425
where: short stacking energy: -272.609
Base-Backbone interact. energy: 1.221
local terms energy: -245.800492
where:
bonds (distance) C4'-P energy: -44.358
bonds (distance) P-C4' energy: -40.113
flat angles C4'-P-C4' energy: -61.385
flat angles P-C4'-P energy: -33.500
tors. eta vs tors. theta energy: -66.446
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: 1, replica: 10
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1355.363665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.363665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.794210 (E_RNA)
where:
Base-Base interactions energy: -983.311
where: short stacking energy: -390.042
Base-Backbone interact. energy: -3.484
local terms energy: -368.999445
where:
bonds (distance) C4'-P energy: -61.434
bonds (distance) P-C4' energy: -71.128
flat angles C4'-P-C4' energy: -78.709
flat angles P-C4'-P energy: -48.292
tors. eta vs tors. theta energy: -109.436
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -1303.306588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.306588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.581615 (E_RNA)
where:
Base-Base interactions energy: -933.149
where: short stacking energy: -382.004
Base-Backbone interact. energy: -1.458
local terms energy: -368.974367
where:
bonds (distance) C4'-P energy: -63.366
bonds (distance) P-C4' energy: -66.915
flat angles C4'-P-C4' energy: -79.464
flat angles P-C4'-P energy: -52.264
tors. eta vs tors. theta energy: -106.965
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: 7
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -1267.069127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.069127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.208541 (E_RNA)
where:
Base-Base interactions energy: -904.065
where: short stacking energy: -386.329
Base-Backbone interact. energy: -1.598
local terms energy: -362.546246
where:
bonds (distance) C4'-P energy: -58.477
bonds (distance) P-C4' energy: -69.574
flat angles C4'-P-C4' energy: -75.400
flat angles P-C4'-P energy: -48.147
tors. eta vs tors. theta energy: -110.948
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -1131.179275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.179275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.425711 (E_RNA)
where:
Base-Base interactions energy: -782.445
where: short stacking energy: -344.704
Base-Backbone interact. energy: -0.318
local terms energy: -349.663305
where:
bonds (distance) C4'-P energy: -61.350
bonds (distance) P-C4' energy: -69.365
flat angles C4'-P-C4' energy: -66.552
flat angles P-C4'-P energy: -57.598
tors. eta vs tors. theta energy: -94.799
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: 5, replica: 4
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -1113.589299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.589299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.489223 (E_RNA)
where:
Base-Base interactions energy: -788.191
where: short stacking energy: -334.746
Base-Backbone interact. energy: 5.228
local terms energy: -331.527070
where:
bonds (distance) C4'-P energy: -62.121
bonds (distance) P-C4' energy: -58.856
flat angles C4'-P-C4' energy: -71.314
flat angles P-C4'-P energy: -45.159
tors. eta vs tors. theta energy: -94.077
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -1103.123925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.123925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.948491 (E_RNA)
where:
Base-Base interactions energy: -778.355
where: short stacking energy: -334.084
Base-Backbone interact. energy: -0.929
local terms energy: -325.664342
where:
bonds (distance) C4'-P energy: -54.834
bonds (distance) P-C4' energy: -64.945
flat angles C4'-P-C4' energy: -67.542
flat angles P-C4'-P energy: -44.409
tors. eta vs tors. theta energy: -93.935
Dist. restrs. and SS energy: 1.825 (S_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: 325
Temperature: 1.200000
Total energy: -1059.617005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.617005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.930217 (E_RNA)
where:
Base-Base interactions energy: -725.546
where: short stacking energy: -305.162
Base-Backbone interact. energy: -0.851
local terms energy: -334.533268
where:
bonds (distance) C4'-P energy: -61.732
bonds (distance) P-C4' energy: -67.134
flat angles C4'-P-C4' energy: -77.097
flat angles P-C4'-P energy: -46.541
tors. eta vs tors. theta energy: -82.029
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -1098.072768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.072768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.601791 (E_RNA)
where:
Base-Base interactions energy: -790.968
where: short stacking energy: -331.130
Base-Backbone interact. energy: 1.322
local terms energy: -308.955827
where:
bonds (distance) C4'-P energy: -56.692
bonds (distance) P-C4' energy: -63.150
flat angles C4'-P-C4' energy: -66.596
flat angles P-C4'-P energy: -34.188
tors. eta vs tors. theta energy: -88.329
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: 9, replica: 2
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -944.764537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.764537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.175997 (E_RNA)
where:
Base-Base interactions energy: -669.645
where: short stacking energy: -267.717
Base-Backbone interact. energy: 1.548
local terms energy: -279.079022
where:
bonds (distance) C4'-P energy: -62.369
bonds (distance) P-C4' energy: -41.949
flat angles C4'-P-C4' energy: -69.203
flat angles P-C4'-P energy: -38.220
tors. eta vs tors. theta energy: -67.338
Dist. restrs. and SS energy: 2.411 (S_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: 325
Temperature: 1.350000
Total energy: -940.045573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.045573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.448774 (E_RNA)
where:
Base-Base interactions energy: -655.797
where: short stacking energy: -264.489
Base-Backbone interact. energy: 3.331
local terms energy: -289.982130
where:
bonds (distance) C4'-P energy: -48.890
bonds (distance) P-C4' energy: -57.470
flat angles C4'-P-C4' energy: -69.533
flat angles P-C4'-P energy: -48.848
tors. eta vs tors. theta energy: -65.241
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: 1, replica: 10
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1338.079814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.079814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.793310 (E_RNA)
where:
Base-Base interactions energy: -957.990
where: short stacking energy: -374.682
Base-Backbone interact. energy: -3.626
local terms energy: -377.177015
where:
bonds (distance) C4'-P energy: -72.541
bonds (distance) P-C4' energy: -65.116
flat angles C4'-P-C4' energy: -78.337
flat angles P-C4'-P energy: -53.503
tors. eta vs tors. theta energy: -107.680
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: 2, replica: 9
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -1305.961184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.961184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.525943 (E_RNA)
where:
Base-Base interactions energy: -925.039
where: short stacking energy: -371.771
Base-Backbone interact. energy: -0.081
local terms energy: -381.406018
where:
bonds (distance) C4'-P energy: -65.878
bonds (distance) P-C4' energy: -69.729
flat angles C4'-P-C4' energy: -75.144
flat angles P-C4'-P energy: -60.373
tors. eta vs tors. theta energy: -110.282
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: 3, replica: 7
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -1229.623546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.623546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.750843 (E_RNA)
where:
Base-Base interactions energy: -867.930
where: short stacking energy: -360.371
Base-Backbone interact. energy: -1.286
local terms energy: -361.535045
where:
bonds (distance) C4'-P energy: -67.148
bonds (distance) P-C4' energy: -64.374
flat angles C4'-P-C4' energy: -75.984
flat angles P-C4'-P energy: -48.904
tors. eta vs tors. theta energy: -105.124
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -1145.089833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.089833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.070656 (E_RNA)
where:
Base-Base interactions energy: -794.731
where: short stacking energy: -323.010
Base-Backbone interact. energy: -0.852
local terms energy: -350.487232
where:
bonds (distance) C4'-P energy: -62.591
bonds (distance) P-C4' energy: -70.160
flat angles C4'-P-C4' energy: -70.200
flat angles P-C4'-P energy: -53.215
tors. eta vs tors. theta energy: -94.322
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: 5, replica: 4
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -1139.346803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.346803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.358273 (E_RNA)
where:
Base-Base interactions energy: -803.589
where: short stacking energy: -325.051
Base-Backbone interact. energy: 1.165
local terms energy: -337.935038
where:
bonds (distance) C4'-P energy: -54.280
bonds (distance) P-C4' energy: -71.534
flat angles C4'-P-C4' energy: -76.251
flat angles P-C4'-P energy: -52.841
tors. eta vs tors. theta energy: -83.029
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -1064.590352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.590352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.472406 (E_RNA)
where:
Base-Base interactions energy: -741.327
where: short stacking energy: -311.739
Base-Backbone interact. energy: -1.043
local terms energy: -323.102436
where:
bonds (distance) C4'-P energy: -63.376
bonds (distance) P-C4' energy: -57.739
flat angles C4'-P-C4' energy: -69.900
flat angles P-C4'-P energy: -48.041
tors. eta vs tors. theta energy: -84.046
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: 7, replica: 8
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -1049.755094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.755094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.571629 (E_RNA)
where:
Base-Base interactions energy: -729.265
where: short stacking energy: -299.497
Base-Backbone interact. energy: -0.292
local terms energy: -322.014488
where:
bonds (distance) C4'-P energy: -57.302
bonds (distance) P-C4' energy: -59.630
flat angles C4'-P-C4' energy: -67.555
flat angles P-C4'-P energy: -48.988
tors. eta vs tors. theta energy: -88.540
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: 1
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -1040.003070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.003070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.195819 (E_RNA)
where:
Base-Base interactions energy: -744.123
where: short stacking energy: -314.982
Base-Backbone interact. energy: 0.008
local terms energy: -297.080628
where:
bonds (distance) C4'-P energy: -55.731
bonds (distance) P-C4' energy: -54.279
flat angles C4'-P-C4' energy: -67.836
flat angles P-C4'-P energy: -36.240
tors. eta vs tors. theta energy: -82.995
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: 9, replica: 3
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -988.679360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.679360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.018897 (E_RNA)
where:
Base-Base interactions energy: -701.644
where: short stacking energy: -302.357
Base-Backbone interact. energy: -0.562
local terms energy: -287.813504
where:
bonds (distance) C4'-P energy: -48.796
bonds (distance) P-C4' energy: -49.080
flat angles C4'-P-C4' energy: -69.554
flat angles P-C4'-P energy: -40.109
tors. eta vs tors. theta energy: -80.275
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -953.681470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.681470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.824438 (E_RNA)
where:
Base-Base interactions energy: -680.713
where: short stacking energy: -273.926
Base-Backbone interact. energy: 0.488
local terms energy: -274.599561
where:
bonds (distance) C4'-P energy: -50.538
bonds (distance) P-C4' energy: -58.800
flat angles C4'-P-C4' energy: -52.110
flat angles P-C4'-P energy: -40.167
tors. eta vs tors. theta energy: -72.984
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: 1, replica: 10
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -1349.338421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.338421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.499083 (E_RNA)
where:
Base-Base interactions energy: -967.289
where: short stacking energy: -380.337
Base-Backbone interact. energy: -3.572
local terms energy: -379.638321
where:
bonds (distance) C4'-P energy: -73.939
bonds (distance) P-C4' energy: -64.916
flat angles C4'-P-C4' energy: -77.896
flat angles P-C4'-P energy: -55.940
tors. eta vs tors. theta energy: -106.948
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: 2, replica: 9
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -1302.817722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.817722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.145392 (E_RNA)
where:
Base-Base interactions energy: -926.978
where: short stacking energy: -380.323
Base-Backbone interact. energy: -1.378
local terms energy: -375.788701
where:
bonds (distance) C4'-P energy: -66.484
bonds (distance) P-C4' energy: -60.687
flat angles C4'-P-C4' energy: -75.752
flat angles P-C4'-P energy: -57.933
tors. eta vs tors. theta energy: -114.933
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: 3, replica: 7
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -1246.019832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.019832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.864816 (E_RNA)
where:
Base-Base interactions energy: -871.954
where: short stacking energy: -371.262
Base-Backbone interact. energy: -0.440
local terms energy: -374.471016
where:
bonds (distance) C4'-P energy: -70.031
bonds (distance) P-C4' energy: -64.224
flat angles C4'-P-C4' energy: -78.123
flat angles P-C4'-P energy: -58.034
tors. eta vs tors. theta energy: -104.058
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: 4, replica: 6
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -1154.921021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.921021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.969966 (E_RNA)
where:
Base-Base interactions energy: -811.105
where: short stacking energy: -354.405
Base-Backbone interact. energy: 0.232
local terms energy: -345.097095
where:
bonds (distance) C4'-P energy: -51.208
bonds (distance) P-C4' energy: -68.359
flat angles C4'-P-C4' energy: -69.898
flat angles P-C4'-P energy: -47.198
tors. eta vs tors. theta energy: -108.434
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: 5, replica: 4
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -1123.831724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.831724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.347953 (E_RNA)
where:
Base-Base interactions energy: -796.639
where: short stacking energy: -346.349
Base-Backbone interact. energy: 3.279
local terms energy: -331.987053
where:
bonds (distance) C4'-P energy: -57.342
bonds (distance) P-C4' energy: -58.400
flat angles C4'-P-C4' energy: -78.973
flat angles P-C4'-P energy: -48.431
tors. eta vs tors. theta energy: -88.842
Dist. restrs. and SS energy: 1.516 (S_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: 327
Temperature: 1.150000
Total energy: -1083.369165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.369165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.180965 (E_RNA)
where:
Base-Base interactions energy: -759.043
where: short stacking energy: -325.108
Base-Backbone interact. energy: -0.754
local terms energy: -325.383470
where:
bonds (distance) C4'-P energy: -54.475
bonds (distance) P-C4' energy: -51.002
flat angles C4'-P-C4' energy: -71.559
flat angles P-C4'-P energy: -53.734
tors. eta vs tors. theta energy: -94.614
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: 7, replica: 5
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -1052.949181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.949181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.694967 (E_RNA)
where:
Base-Base interactions energy: -732.531
where: short stacking energy: -306.685
Base-Backbone interact. energy: -0.550
local terms energy: -321.613448
where:
bonds (distance) C4'-P energy: -50.917
bonds (distance) P-C4' energy: -64.665
flat angles C4'-P-C4' energy: -71.555
flat angles P-C4'-P energy: -49.003
tors. eta vs tors. theta energy: -85.474
Dist. restrs. and SS energy: 1.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -1069.197599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.197599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.714695 (E_RNA)
where:
Base-Base interactions energy: -751.581
where: short stacking energy: -318.847
Base-Backbone interact. energy: -1.552
local terms energy: -316.581628
where:
bonds (distance) C4'-P energy: -68.425
bonds (distance) P-C4' energy: -41.445
flat angles C4'-P-C4' energy: -69.837
flat angles P-C4'-P energy: -44.796
tors. eta vs tors. theta energy: -92.078
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -984.061231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.061231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.269538 (E_RNA)
where:
Base-Base interactions energy: -693.905
where: short stacking energy: -290.431
Base-Backbone interact. energy: 1.251
local terms energy: -293.616043
where:
bonds (distance) C4'-P energy: -51.505
bonds (distance) P-C4' energy: -53.337
flat angles C4'-P-C4' energy: -65.711
flat angles P-C4'-P energy: -48.132
tors. eta vs tors. theta energy: -74.931
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -957.247695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.247695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.604294 (E_RNA)
where:
Base-Base interactions energy: -700.298
where: short stacking energy: -297.646
Base-Backbone interact. energy: 3.095
local terms energy: -266.402102
where:
bonds (distance) C4'-P energy: -41.404
bonds (distance) P-C4' energy: -52.639
flat angles C4'-P-C4' energy: -58.227
flat angles P-C4'-P energy: -37.936
tors. eta vs tors. theta energy: -76.196
Dist. restrs. and SS energy: 6.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1358.379222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.379222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.106708 (E_RNA)
where:
Base-Base interactions energy: -971.098
where: short stacking energy: -376.936
Base-Backbone interact. energy: -2.221
local terms energy: -385.788178
where:
bonds (distance) C4'-P energy: -64.256
bonds (distance) P-C4' energy: -72.640
flat angles C4'-P-C4' energy: -80.527
flat angles P-C4'-P energy: -55.014
tors. eta vs tors. theta energy: -113.351
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: 2, replica: 9
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -1332.432067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.432067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.146284 (E_RNA)
where:
Base-Base interactions energy: -950.936
where: short stacking energy: -370.712
Base-Backbone interact. energy: -1.919
local terms energy: -380.291069
where:
bonds (distance) C4'-P energy: -63.466
bonds (distance) P-C4' energy: -72.531
flat angles C4'-P-C4' energy: -83.174
flat angles P-C4'-P energy: -54.991
tors. eta vs tors. theta energy: -106.128
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: 3, replica: 7
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -1231.843474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.843474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.452243 (E_RNA)
where:
Base-Base interactions energy: -860.505
where: short stacking energy: -350.433
Base-Backbone interact. energy: -0.196
local terms energy: -371.750622
where:
bonds (distance) C4'-P energy: -69.169
bonds (distance) P-C4' energy: -62.505
flat angles C4'-P-C4' energy: -78.174
flat angles P-C4'-P energy: -54.629
tors. eta vs tors. theta energy: -107.273
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -1144.441302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.441302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.037536 (E_RNA)
where:
Base-Base interactions energy: -805.148
where: short stacking energy: -339.017
Base-Backbone interact. energy: -0.284
local terms energy: -339.606345
where:
bonds (distance) C4'-P energy: -59.146
bonds (distance) P-C4' energy: -71.668
flat angles C4'-P-C4' energy: -65.490
flat angles P-C4'-P energy: -45.455
tors. eta vs tors. theta energy: -97.847
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: 5, replica: 4
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -1115.927999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.927999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.835352 (E_RNA)
where:
Base-Base interactions energy: -789.758
where: short stacking energy: -320.661
Base-Backbone interact. energy: 2.311
local terms energy: -329.388787
where:
bonds (distance) C4'-P energy: -59.565
bonds (distance) P-C4' energy: -64.413
flat angles C4'-P-C4' energy: -73.858
flat angles P-C4'-P energy: -40.859
tors. eta vs tors. theta energy: -90.694
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: 6, replica: 8
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -1075.332240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.332240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.434588 (E_RNA)
where:
Base-Base interactions energy: -771.139
where: short stacking energy: -332.666
Base-Backbone interact. energy: -0.169
local terms energy: -305.127459
where:
bonds (distance) C4'-P energy: -51.356
bonds (distance) P-C4' energy: -62.821
flat angles C4'-P-C4' energy: -56.403
flat angles P-C4'-P energy: -42.490
tors. eta vs tors. theta energy: -92.059
Dist. restrs. and SS energy: 1.102 (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: 5
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -1029.882533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.882533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.124285 (E_RNA)
where:
Base-Base interactions energy: -732.789
where: short stacking energy: -304.473
Base-Backbone interact. energy: -0.639
local terms energy: -297.696324
where:
bonds (distance) C4'-P energy: -45.714
bonds (distance) P-C4' energy: -55.141
flat angles C4'-P-C4' energy: -69.185
flat angles P-C4'-P energy: -45.518
tors. eta vs tors. theta energy: -82.139
Dist. restrs. and SS energy: 1.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -1075.720371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.720371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.844274 (E_RNA)
where:
Base-Base interactions energy: -754.767
where: short stacking energy: -322.677
Base-Backbone interact. energy: -0.440
local terms energy: -321.637301
where:
bonds (distance) C4'-P energy: -64.823
bonds (distance) P-C4' energy: -61.848
flat angles C4'-P-C4' energy: -67.876
flat angles P-C4'-P energy: -43.291
tors. eta vs tors. theta energy: -83.799
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: 9, replica: 2
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -994.040316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.040316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.177756 (E_RNA)
where:
Base-Base interactions energy: -697.161
where: short stacking energy: -282.057
Base-Backbone interact. energy: -2.086
local terms energy: -295.930846
where:
bonds (distance) C4'-P energy: -47.641
bonds (distance) P-C4' energy: -61.294
flat angles C4'-P-C4' energy: -67.289
flat angles P-C4'-P energy: -38.946
tors. eta vs tors. theta energy: -80.761
Dist. restrs. and SS energy: 1.137 (S_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: 328
Temperature: 1.350000
Total energy: -936.976953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.976953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.437232 (E_RNA)
where:
Base-Base interactions energy: -670.203
where: short stacking energy: -272.918
Base-Backbone interact. energy: 1.629
local terms energy: -269.863146
where:
bonds (distance) C4'-P energy: -55.293
bonds (distance) P-C4' energy: -45.436
flat angles C4'-P-C4' energy: -59.518
flat angles P-C4'-P energy: -41.300
tors. eta vs tors. theta energy: -68.316
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -1358.627125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.627125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.336551 (E_RNA)
where:
Base-Base interactions energy: -974.387
where: short stacking energy: -386.797
Base-Backbone interact. energy: -3.347
local terms energy: -381.601903
where:
bonds (distance) C4'-P energy: -59.194
bonds (distance) P-C4' energy: -70.130
flat angles C4'-P-C4' energy: -82.830
flat angles P-C4'-P energy: -54.388
tors. eta vs tors. theta energy: -115.060
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: 2, replica: 9
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -1310.723843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.723843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.285485 (E_RNA)
where:
Base-Base interactions energy: -933.060
where: short stacking energy: -369.572
Base-Backbone interact. energy: 0.856
local terms energy: -379.082216
where:
bonds (distance) C4'-P energy: -58.904
bonds (distance) P-C4' energy: -62.748
flat angles C4'-P-C4' energy: -83.000
flat angles P-C4'-P energy: -63.767
tors. eta vs tors. theta energy: -110.664
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: 3, replica: 7
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -1226.795834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.795834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.064117 (E_RNA)
where:
Base-Base interactions energy: -857.325
where: short stacking energy: -363.326
Base-Backbone interact. energy: 0.948
local terms energy: -371.686875
where:
bonds (distance) C4'-P energy: -74.652
bonds (distance) P-C4' energy: -71.341
flat angles C4'-P-C4' energy: -74.805
flat angles P-C4'-P energy: -47.154
tors. eta vs tors. theta energy: -103.735
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: 4, replica: 4
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -1167.390142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.390142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.990181 (E_RNA)
where:
Base-Base interactions energy: -830.282
where: short stacking energy: -338.289
Base-Backbone interact. energy: 5.183
local terms energy: -344.891686
where:
bonds (distance) C4'-P energy: -69.888
bonds (distance) P-C4' energy: -62.342
flat angles C4'-P-C4' energy: -66.049
flat angles P-C4'-P energy: -52.813
tors. eta vs tors. theta energy: -93.800
Dist. restrs. and SS energy: 2.600 (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: 6
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -1130.775411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.775411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.371006 (E_RNA)
where:
Base-Base interactions energy: -803.274
where: short stacking energy: -359.633
Base-Backbone interact. energy: -0.744
local terms energy: -328.352839
where:
bonds (distance) C4'-P energy: -44.050
bonds (distance) P-C4' energy: -55.505
flat angles C4'-P-C4' energy: -75.869
flat angles P-C4'-P energy: -51.958
tors. eta vs tors. theta energy: -100.971
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: 6, replica: 5
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -1082.676023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.676023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.167928 (E_RNA)
where:
Base-Base interactions energy: -737.851
where: short stacking energy: -314.285
Base-Backbone interact. energy: 0.195
local terms energy: -345.511570
where:
bonds (distance) C4'-P energy: -63.699
bonds (distance) P-C4' energy: -65.454
flat angles C4'-P-C4' energy: -70.398
flat angles P-C4'-P energy: -56.073
tors. eta vs tors. theta energy: -89.888
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: 7, replica: 8
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -1071.579202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.579202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.651653 (E_RNA)
where:
Base-Base interactions energy: -738.803
where: short stacking energy: -306.459
Base-Backbone interact. energy: -0.211
local terms energy: -333.637342
where:
bonds (distance) C4'-P energy: -53.009
bonds (distance) P-C4' energy: -71.719
flat angles C4'-P-C4' energy: -75.479
flat angles P-C4'-P energy: -52.446
tors. eta vs tors. theta energy: -80.984
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -1009.257474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.257474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.719565 (E_RNA)
where:
Base-Base interactions energy: -698.417
where: short stacking energy: -282.115
Base-Backbone interact. energy: 3.038
local terms energy: -315.340567
where:
bonds (distance) C4'-P energy: -59.667
bonds (distance) P-C4' energy: -65.185
flat angles C4'-P-C4' energy: -57.429
flat angles P-C4'-P energy: -46.236
tors. eta vs tors. theta energy: -86.825
Dist. restrs. and SS energy: 1.462 (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: 1
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -1045.711381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.711381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.150613 (E_RNA)
where:
Base-Base interactions energy: -743.561
where: short stacking energy: -296.613
Base-Backbone interact. energy: -0.268
local terms energy: -303.321689
where:
bonds (distance) C4'-P energy: -52.083
bonds (distance) P-C4' energy: -57.374
flat angles C4'-P-C4' energy: -61.897
flat angles P-C4'-P energy: -50.945
tors. eta vs tors. theta energy: -81.023
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: 10, replica: 3
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -972.141978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.141978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.616565 (E_RNA)
where:
Base-Base interactions energy: -687.015
where: short stacking energy: -281.466
Base-Backbone interact. energy: -1.898
local terms energy: -284.703535
where:
bonds (distance) C4'-P energy: -58.130
bonds (distance) P-C4' energy: -59.153
flat angles C4'-P-C4' energy: -65.144
flat angles P-C4'-P energy: -37.924
tors. eta vs tors. theta energy: -64.352
Dist. restrs. and SS energy: 1.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1352.518357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.518357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.963680 (E_RNA)
where:
Base-Base interactions energy: -973.334
where: short stacking energy: -388.374
Base-Backbone interact. energy: -1.249
local terms energy: -378.380554
where:
bonds (distance) C4'-P energy: -66.794
bonds (distance) P-C4' energy: -71.056
flat angles C4'-P-C4' energy: -76.175
flat angles P-C4'-P energy: -51.650
tors. eta vs tors. theta energy: -112.705
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: 9
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -1305.819883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.819883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1306.875058 (E_RNA)
where:
Base-Base interactions energy: -928.450
where: short stacking energy: -372.778
Base-Backbone interact. energy: 0.360
local terms energy: -378.784666
where:
bonds (distance) C4'-P energy: -68.695
bonds (distance) P-C4' energy: -70.698
flat angles C4'-P-C4' energy: -76.140
flat angles P-C4'-P energy: -55.534
tors. eta vs tors. theta energy: -107.717
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: 3, replica: 7
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -1233.323476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.323476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.490142 (E_RNA)
where:
Base-Base interactions energy: -878.649
where: short stacking energy: -372.103
Base-Backbone interact. energy: 1.771
local terms energy: -357.612477
where:
bonds (distance) C4'-P energy: -69.139
bonds (distance) P-C4' energy: -55.758
flat angles C4'-P-C4' energy: -78.332
flat angles P-C4'-P energy: -49.561
tors. eta vs tors. theta energy: -104.822
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: 4, replica: 4
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -1153.362110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.362110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.305592 (E_RNA)
where:
Base-Base interactions energy: -811.814
where: short stacking energy: -338.213
Base-Backbone interact. energy: 5.575
local terms energy: -348.066176
where:
bonds (distance) C4'-P energy: -60.688
bonds (distance) P-C4' energy: -62.429
flat angles C4'-P-C4' energy: -76.007
flat angles P-C4'-P energy: -57.344
tors. eta vs tors. theta energy: -91.597
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -1128.238185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.238185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.602336 (E_RNA)
where:
Base-Base interactions energy: -782.640
where: short stacking energy: -329.068
Base-Backbone interact. energy: 0.094
local terms energy: -346.055719
where:
bonds (distance) C4'-P energy: -64.715
bonds (distance) P-C4' energy: -74.567
flat angles C4'-P-C4' energy: -70.816
flat angles P-C4'-P energy: -46.640
tors. eta vs tors. theta energy: -89.318
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: 5
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -1098.134420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.134420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.780320 (E_RNA)
where:
Base-Base interactions energy: -766.167
where: short stacking energy: -328.556
Base-Backbone interact. energy: -0.491
local terms energy: -332.122256
where:
bonds (distance) C4'-P energy: -67.338
bonds (distance) P-C4' energy: -69.102
flat angles C4'-P-C4' energy: -61.780
flat angles P-C4'-P energy: -38.305
tors. eta vs tors. theta energy: -95.597
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: 7, replica: 8
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -1067.729097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.729097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.030616 (E_RNA)
where:
Base-Base interactions energy: -739.778
where: short stacking energy: -306.846
Base-Backbone interact. energy: -0.656
local terms energy: -329.597571
where:
bonds (distance) C4'-P energy: -61.907
bonds (distance) P-C4' energy: -58.362
flat angles C4'-P-C4' energy: -65.746
flat angles P-C4'-P energy: -56.222
tors. eta vs tors. theta energy: -87.361
Dist. restrs. and SS energy: 2.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -992.830240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.830240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.496749 (E_RNA)
where:
Base-Base interactions energy: -720.785
where: short stacking energy: -301.004
Base-Backbone interact. energy: 4.267
local terms energy: -277.978576
where:
bonds (distance) C4'-P energy: -34.408
bonds (distance) P-C4' energy: -61.399
flat angles C4'-P-C4' energy: -61.205
flat angles P-C4'-P energy: -43.875
tors. eta vs tors. theta energy: -77.092
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: 9, replica: 1
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -1001.409438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.409438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.432282 (E_RNA)
where:
Base-Base interactions energy: -711.794
where: short stacking energy: -307.363
Base-Backbone interact. energy: -0.082
local terms energy: -292.727668
where:
bonds (distance) C4'-P energy: -54.792
bonds (distance) P-C4' energy: -60.267
flat angles C4'-P-C4' energy: -53.990
flat angles P-C4'-P energy: -45.600
tors. eta vs tors. theta energy: -78.078
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -951.763107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.763107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.116334 (E_RNA)
where:
Base-Base interactions energy: -656.446
where: short stacking energy: -250.508
Base-Backbone interact. energy: -2.183
local terms energy: -294.487752
where:
bonds (distance) C4'-P energy: -60.686
bonds (distance) P-C4' energy: -51.351
flat angles C4'-P-C4' energy: -63.252
flat angles P-C4'-P energy: -52.858
tors. eta vs tors. theta energy: -66.340
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -1367.770293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.770293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.134283 (E_RNA)
where:
Base-Base interactions energy: -990.277
where: short stacking energy: -390.651
Base-Backbone interact. energy: -1.240
local terms energy: -376.617439
where:
bonds (distance) C4'-P energy: -63.151
bonds (distance) P-C4' energy: -65.281
flat angles C4'-P-C4' energy: -80.009
flat angles P-C4'-P energy: -54.272
tors. eta vs tors. theta energy: -113.903
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: 9
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -1308.829068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.829068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.427697 (E_RNA)
where:
Base-Base interactions energy: -945.036
where: short stacking energy: -376.511
Base-Backbone interact. energy: -1.453
local terms energy: -363.938219
where:
bonds (distance) C4'-P energy: -61.603
bonds (distance) P-C4' energy: -63.500
flat angles C4'-P-C4' energy: -79.057
flat angles P-C4'-P energy: -52.464
tors. eta vs tors. theta energy: -107.315
Dist. restrs. and SS energy: 1.599 (S_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: -1211.530513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.530513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.244699 (E_RNA)
where:
Base-Base interactions energy: -854.853
where: short stacking energy: -359.840
Base-Backbone interact. energy: -0.179
local terms energy: -357.212502
where:
bonds (distance) C4'-P energy: -67.019
bonds (distance) P-C4' energy: -58.920
flat angles C4'-P-C4' energy: -75.700
flat angles P-C4'-P energy: -51.939
tors. eta vs tors. theta energy: -103.635
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: 4, replica: 6
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -1132.410046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.410046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.053966 (E_RNA)
where:
Base-Base interactions energy: -798.229
where: short stacking energy: -329.966
Base-Backbone interact. energy: -0.853
local terms energy: -333.972261
where:
bonds (distance) C4'-P energy: -64.979
bonds (distance) P-C4' energy: -58.490
flat angles C4'-P-C4' energy: -72.552
flat angles P-C4'-P energy: -49.210
tors. eta vs tors. theta energy: -88.742
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -1126.061485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.061485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.420061 (E_RNA)
where:
Base-Base interactions energy: -797.359
where: short stacking energy: -340.855
Base-Backbone interact. energy: 1.155
local terms energy: -331.216184
where:
bonds (distance) C4'-P energy: -58.985
bonds (distance) P-C4' energy: -55.630
flat angles C4'-P-C4' energy: -72.262
flat angles P-C4'-P energy: -42.494
tors. eta vs tors. theta energy: -101.846
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: 6, replica: 5
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -1080.101549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.101549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.852717 (E_RNA)
where:
Base-Base interactions energy: -750.388
where: short stacking energy: -306.948
Base-Backbone interact. energy: -0.463
local terms energy: -331.000823
where:
bonds (distance) C4'-P energy: -57.946
bonds (distance) P-C4' energy: -69.647
flat angles C4'-P-C4' energy: -73.691
flat angles P-C4'-P energy: -35.919
tors. eta vs tors. theta energy: -93.797
Dist. restrs. and SS energy: 1.751 (S_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: 331
Temperature: 1.200000
Total energy: -1100.169193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.169193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.858337 (E_RNA)
where:
Base-Base interactions energy: -784.973
where: short stacking energy: -333.672
Base-Backbone interact. energy: -0.223
local terms energy: -315.663121
where:
bonds (distance) C4'-P energy: -56.148
bonds (distance) P-C4' energy: -59.253
flat angles C4'-P-C4' energy: -73.220
flat angles P-C4'-P energy: -40.727
tors. eta vs tors. theta energy: -86.315
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: 8, replica: 1
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -1030.023622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.023622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.879048 (E_RNA)
where:
Base-Base interactions energy: -736.859
where: short stacking energy: -302.484
Base-Backbone interact. energy: 0.503
local terms energy: -294.523624
where:
bonds (distance) C4'-P energy: -43.865
bonds (distance) P-C4' energy: -61.176
flat angles C4'-P-C4' energy: -66.082
flat angles P-C4'-P energy: -45.492
tors. eta vs tors. theta energy: -77.908
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: 9, replica: 2
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -971.005350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.005350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.868310 (E_RNA)
where:
Base-Base interactions energy: -711.027
where: short stacking energy: -281.369
Base-Backbone interact. energy: 2.550
local terms energy: -264.391333
where:
bonds (distance) C4'-P energy: -46.477
bonds (distance) P-C4' energy: -59.717
flat angles C4'-P-C4' energy: -55.955
flat angles P-C4'-P energy: -42.650
tors. eta vs tors. theta energy: -59.592
Dist. restrs. and SS energy: 1.863 (S_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: 331
Temperature: 1.350000
Total energy: -948.618936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.618936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.269355 (E_RNA)
where:
Base-Base interactions energy: -665.383
where: short stacking energy: -256.591
Base-Backbone interact. energy: 0.265
local terms energy: -285.150629
where:
bonds (distance) C4'-P energy: -53.262
bonds (distance) P-C4' energy: -59.629
flat angles C4'-P-C4' energy: -65.050
flat angles P-C4'-P energy: -40.725
tors. eta vs tors. theta energy: -66.484
Dist. restrs. and SS energy: 1.650 (S_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: 332
Temperature: 0.900000
Total energy: -1360.913331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.913331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.649695 (E_RNA)
where:
Base-Base interactions energy: -969.701
where: short stacking energy: -390.262
Base-Backbone interact. energy: -1.433
local terms energy: -391.515814
where:
bonds (distance) C4'-P energy: -69.670
bonds (distance) P-C4' energy: -69.445
flat angles C4'-P-C4' energy: -82.494
flat angles P-C4'-P energy: -57.256
tors. eta vs tors. theta energy: -112.651
Dist. restrs. and SS energy: 1.736 (S_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: -1287.081826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.081826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.724526 (E_RNA)
where:
Base-Base interactions energy: -920.397
where: short stacking energy: -379.079
Base-Backbone interact. energy: 1.173
local terms energy: -370.081094
where:
bonds (distance) C4'-P energy: -58.918
bonds (distance) P-C4' energy: -67.067
flat angles C4'-P-C4' energy: -82.267
flat angles P-C4'-P energy: -53.714
tors. eta vs tors. theta energy: -108.115
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -1235.004627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.004627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.795212 (E_RNA)
where:
Base-Base interactions energy: -884.085
where: short stacking energy: -375.433
Base-Backbone interact. energy: -1.798
local terms energy: -349.912151
where:
bonds (distance) C4'-P energy: -58.276
bonds (distance) P-C4' energy: -64.035
flat angles C4'-P-C4' energy: -73.811
flat angles P-C4'-P energy: -47.546
tors. eta vs tors. theta energy: -106.245
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: 332
Temperature: 1.050000
Total energy: -1137.701971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.701971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.229315 (E_RNA)
where:
Base-Base interactions energy: -796.793
where: short stacking energy: -340.429
Base-Backbone interact. energy: 0.359
local terms energy: -342.795054
where:
bonds (distance) C4'-P energy: -55.777
bonds (distance) P-C4' energy: -63.572
flat angles C4'-P-C4' energy: -75.815
flat angles P-C4'-P energy: -46.231
tors. eta vs tors. theta energy: -101.401
Dist. restrs. and SS energy: 1.527 (S_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: 332
Temperature: 1.100000
Total energy: -1109.611837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.611837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.167023 (E_RNA)
where:
Base-Base interactions energy: -772.407
where: short stacking energy: -307.887
Base-Backbone interact. energy: 3.640
local terms energy: -342.400270
where:
bonds (distance) C4'-P energy: -59.922
bonds (distance) P-C4' energy: -66.550
flat angles C4'-P-C4' energy: -76.495
flat angles P-C4'-P energy: -48.361
tors. eta vs tors. theta energy: -91.073
Dist. restrs. and SS energy: 1.555 (S_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: 332
Temperature: 1.150000
Total energy: -1114.635880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.635880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.310293 (E_RNA)
where:
Base-Base interactions energy: -784.444
where: short stacking energy: -323.882
Base-Backbone interact. energy: -0.521
local terms energy: -331.346056
where:
bonds (distance) C4'-P energy: -53.829
bonds (distance) P-C4' energy: -68.159
flat angles C4'-P-C4' energy: -67.710
flat angles P-C4'-P energy: -48.384
tors. eta vs tors. theta energy: -93.265
Dist. restrs. and SS energy: 1.674 (S_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: 332
Temperature: 1.200000
Total energy: -1102.266196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.266196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.027802 (E_RNA)
where:
Base-Base interactions energy: -782.415
where: short stacking energy: -321.043
Base-Backbone interact. energy: -1.300
local terms energy: -319.313322
where:
bonds (distance) C4'-P energy: -62.512
bonds (distance) P-C4' energy: -56.248
flat angles C4'-P-C4' energy: -64.194
flat angles P-C4'-P energy: -54.911
tors. eta vs tors. theta energy: -81.448
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: 8, replica: 1
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -1063.568874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.568874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.155109 (E_RNA)
where:
Base-Base interactions energy: -761.202
where: short stacking energy: -307.308
Base-Backbone interact. energy: 0.060
local terms energy: -303.013249
where:
bonds (distance) C4'-P energy: -53.851
bonds (distance) P-C4' energy: -67.538
flat angles C4'-P-C4' energy: -58.421
flat angles P-C4'-P energy: -42.112
tors. eta vs tors. theta energy: -81.093
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: 9, replica: 3
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -977.720771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.720771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.154247 (E_RNA)
where:
Base-Base interactions energy: -701.899
where: short stacking energy: -288.444
Base-Backbone interact. energy: 4.105
local terms energy: -281.359999
where:
bonds (distance) C4'-P energy: -49.305
bonds (distance) P-C4' energy: -61.855
flat angles C4'-P-C4' energy: -66.188
flat angles P-C4'-P energy: -37.720
tors. eta vs tors. theta energy: -66.292
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: 2
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -948.217027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.217027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.934463 (E_RNA)
where:
Base-Base interactions energy: -675.149
where: short stacking energy: -272.569
Base-Backbone interact. energy: -1.048
local terms energy: -273.737283
where:
bonds (distance) C4'-P energy: -52.703
bonds (distance) P-C4' energy: -47.301
flat angles C4'-P-C4' energy: -66.058
flat angles P-C4'-P energy: -38.819
tors. eta vs tors. theta energy: -68.856
Dist. restrs. and SS energy: 1.717 (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: 10
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1355.236667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.236667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.819561 (E_RNA)
where:
Base-Base interactions energy: -964.549
where: short stacking energy: -382.406
Base-Backbone interact. energy: -2.540
local terms energy: -388.731052
where:
bonds (distance) C4'-P energy: -68.396
bonds (distance) P-C4' energy: -71.083
flat angles C4'-P-C4' energy: -77.406
flat angles P-C4'-P energy: -59.692
tors. eta vs tors. theta energy: -112.155
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: 9
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -1304.000866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.000866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.416779 (E_RNA)
where:
Base-Base interactions energy: -917.953
where: short stacking energy: -386.606
Base-Backbone interact. energy: 0.993
local terms energy: -388.456543
where:
bonds (distance) C4'-P energy: -74.038
bonds (distance) P-C4' energy: -69.721
flat angles C4'-P-C4' energy: -84.461
flat angles P-C4'-P energy: -51.898
tors. eta vs tors. theta energy: -108.339
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: 3, replica: 7
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -1233.938111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.938111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.748516 (E_RNA)
where:
Base-Base interactions energy: -885.454
where: short stacking energy: -370.969
Base-Backbone interact. energy: 0.943
local terms energy: -350.238076
where:
bonds (distance) C4'-P energy: -70.177
bonds (distance) P-C4' energy: -57.111
flat angles C4'-P-C4' energy: -74.699
flat angles P-C4'-P energy: -49.659
tors. eta vs tors. theta energy: -98.592
Dist. restrs. and SS energy: 0.810 (S_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: 333
Temperature: 1.050000
Total energy: -1180.613896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.613896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.762847 (E_RNA)
where:
Base-Base interactions energy: -828.106
where: short stacking energy: -333.579
Base-Backbone interact. energy: -0.968
local terms energy: -352.688206
where:
bonds (distance) C4'-P energy: -62.929
bonds (distance) P-C4' energy: -68.103
flat angles C4'-P-C4' energy: -72.672
flat angles P-C4'-P energy: -54.577
tors. eta vs tors. theta energy: -94.408
Dist. restrs. and SS energy: 1.149 (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: 4
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -1102.289595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.289595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.610533 (E_RNA)
where:
Base-Base interactions energy: -780.897
where: short stacking energy: -321.039
Base-Backbone interact. energy: 2.005
local terms energy: -324.718894
where:
bonds (distance) C4'-P energy: -68.938
bonds (distance) P-C4' energy: -61.618
flat angles C4'-P-C4' energy: -75.458
flat angles P-C4'-P energy: -35.167
tors. eta vs tors. theta energy: -83.538
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -1117.137437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.137437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.914476 (E_RNA)
where:
Base-Base interactions energy: -806.952
where: short stacking energy: -330.938
Base-Backbone interact. energy: -2.008
local terms energy: -308.954563
where:
bonds (distance) C4'-P energy: -49.957
bonds (distance) P-C4' energy: -49.552
flat angles C4'-P-C4' energy: -66.101
flat angles P-C4'-P energy: -51.135
tors. eta vs tors. theta energy: -92.210
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: 5
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -1075.519233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.519233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.465372 (E_RNA)
where:
Base-Base interactions energy: -753.728
where: short stacking energy: -296.281
Base-Backbone interact. energy: -0.146
local terms energy: -322.591091
where:
bonds (distance) C4'-P energy: -59.038
bonds (distance) P-C4' energy: -54.163
flat angles C4'-P-C4' energy: -70.352
flat angles P-C4'-P energy: -53.442
tors. eta vs tors. theta energy: -85.596
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: 8, replica: 1
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -1013.975822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.975822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.912387 (E_RNA)
where:
Base-Base interactions energy: -723.104
where: short stacking energy: -290.490
Base-Backbone interact. energy: -0.639
local terms energy: -291.169691
where:
bonds (distance) C4'-P energy: -53.428
bonds (distance) P-C4' energy: -63.055
flat angles C4'-P-C4' energy: -52.196
flat angles P-C4'-P energy: -46.218
tors. eta vs tors. theta energy: -76.273
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -975.333529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.333529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.749343 (E_RNA)
where:
Base-Base interactions energy: -686.289
where: short stacking energy: -270.570
Base-Backbone interact. energy: 6.672
local terms energy: -297.132176
where:
bonds (distance) C4'-P energy: -59.488
bonds (distance) P-C4' energy: -51.755
flat angles C4'-P-C4' energy: -62.893
flat angles P-C4'-P energy: -60.589
tors. eta vs tors. theta energy: -62.408
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: 2
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -922.949434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.949434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.052468 (E_RNA)
where:
Base-Base interactions energy: -650.847
where: short stacking energy: -251.479
Base-Backbone interact. energy: 0.991
local terms energy: -274.196693
where:
bonds (distance) C4'-P energy: -70.123
bonds (distance) P-C4' energy: -49.226
flat angles C4'-P-C4' energy: -56.281
flat angles P-C4'-P energy: -40.829
tors. eta vs tors. theta energy: -57.738
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: 1, replica: 10
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -1359.141849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.141849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.828229 (E_RNA)
where:
Base-Base interactions energy: -991.070
where: short stacking energy: -389.922
Base-Backbone interact. energy: -2.559
local terms energy: -366.199054
where:
bonds (distance) C4'-P energy: -56.034
bonds (distance) P-C4' energy: -74.399
flat angles C4'-P-C4' energy: -68.782
flat angles P-C4'-P energy: -53.987
tors. eta vs tors. theta energy: -112.997
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -1298.812072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.812072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.096032 (E_RNA)
where:
Base-Base interactions energy: -922.705
where: short stacking energy: -386.113
Base-Backbone interact. energy: -0.325
local terms energy: -377.065591
where:
bonds (distance) C4'-P energy: -72.184
bonds (distance) P-C4' energy: -57.735
flat angles C4'-P-C4' energy: -81.511
flat angles P-C4'-P energy: -59.896
tors. eta vs tors. theta energy: -105.740
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: 3, replica: 7
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -1222.207378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.207378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.664204 (E_RNA)
where:
Base-Base interactions energy: -854.284
where: short stacking energy: -361.568
Base-Backbone interact. energy: -1.635
local terms energy: -367.745323
where:
bonds (distance) C4'-P energy: -69.196
bonds (distance) P-C4' energy: -68.336
flat angles C4'-P-C4' energy: -72.836
flat angles P-C4'-P energy: -54.496
tors. eta vs tors. theta energy: -102.880
Dist. restrs. and SS energy: 1.457 (S_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: 334
Temperature: 1.050000
Total energy: -1151.494850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.494850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.000618 (E_RNA)
where:
Base-Base interactions energy: -808.745
where: short stacking energy: -332.993
Base-Backbone interact. energy: -0.012
local terms energy: -343.244143
where:
bonds (distance) C4'-P energy: -61.068
bonds (distance) P-C4' energy: -65.146
flat angles C4'-P-C4' energy: -68.773
flat angles P-C4'-P energy: -49.172
tors. eta vs tors. theta energy: -99.085
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -1141.663442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.663442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.314203 (E_RNA)
where:
Base-Base interactions energy: -798.622
where: short stacking energy: -329.337
Base-Backbone interact. energy: -0.400
local terms energy: -343.291902
where:
bonds (distance) C4'-P energy: -61.429
bonds (distance) P-C4' energy: -73.248
flat angles C4'-P-C4' energy: -66.049
flat angles P-C4'-P energy: -54.532
tors. eta vs tors. theta energy: -88.034
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: 6, replica: 4
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -1096.503696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.503696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.435564 (E_RNA)
where:
Base-Base interactions energy: -788.348
where: short stacking energy: -328.756
Base-Backbone interact. energy: 2.955
local terms energy: -312.042240
where:
bonds (distance) C4'-P energy: -46.006
bonds (distance) P-C4' energy: -64.541
flat angles C4'-P-C4' energy: -68.197
flat angles P-C4'-P energy: -39.470
tors. eta vs tors. theta energy: -93.829
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: 1
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -1055.618538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.618538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.583722 (E_RNA)
where:
Base-Base interactions energy: -746.648
where: short stacking energy: -300.769
Base-Backbone interact. energy: -1.724
local terms energy: -309.211360
where:
bonds (distance) C4'-P energy: -54.494
bonds (distance) P-C4' energy: -61.879
flat angles C4'-P-C4' energy: -66.824
flat angles P-C4'-P energy: -44.497
tors. eta vs tors. theta energy: -81.517
Dist. restrs. and SS energy: 1.965 (S_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: 334
Temperature: 1.250000
Total energy: -1062.997992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.997992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.411042 (E_RNA)
where:
Base-Base interactions energy: -761.194
where: short stacking energy: -317.865
Base-Backbone interact. energy: -0.013
local terms energy: -303.203805
where:
bonds (distance) C4'-P energy: -52.795
bonds (distance) P-C4' energy: -48.074
flat angles C4'-P-C4' energy: -67.197
flat angles P-C4'-P energy: -43.600
tors. eta vs tors. theta energy: -91.537
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -979.473484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.473484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.656773 (E_RNA)
where:
Base-Base interactions energy: -697.072
where: short stacking energy: -285.580
Base-Backbone interact. energy: 0.517
local terms energy: -284.102151
where:
bonds (distance) C4'-P energy: -40.996
bonds (distance) P-C4' energy: -66.809
flat angles C4'-P-C4' energy: -66.673
flat angles P-C4'-P energy: -33.886
tors. eta vs tors. theta energy: -75.738
Dist. restrs. and SS energy: 1.183 (S_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: 334
Temperature: 1.350000
Total energy: -924.969784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.969784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.624650 (E_RNA)
where:
Base-Base interactions energy: -655.188
where: short stacking energy: -250.169
Base-Backbone interact. energy: 0.781
local terms energy: -272.217426
where:
bonds (distance) C4'-P energy: -51.304
bonds (distance) P-C4' energy: -61.367
flat angles C4'-P-C4' energy: -60.089
flat angles P-C4'-P energy: -30.666
tors. eta vs tors. theta energy: -68.791
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: 1, replica: 10
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -1352.250256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.250256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.323680 (E_RNA)
where:
Base-Base interactions energy: -975.299
where: short stacking energy: -383.843
Base-Backbone interact. energy: -2.795
local terms energy: -375.229118
where:
bonds (distance) C4'-P energy: -63.568
bonds (distance) P-C4' energy: -70.325
flat angles C4'-P-C4' energy: -78.256
flat angles P-C4'-P energy: -50.810
tors. eta vs tors. theta energy: -112.270
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: 2, replica: 9
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -1293.740336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.740336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.188740 (E_RNA)
where:
Base-Base interactions energy: -935.134
where: short stacking energy: -386.601
Base-Backbone interact. energy: -1.450
local terms energy: -358.605148
where:
bonds (distance) C4'-P energy: -60.431
bonds (distance) P-C4' energy: -56.987
flat angles C4'-P-C4' energy: -74.128
flat angles P-C4'-P energy: -57.626
tors. eta vs tors. theta energy: -109.434
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -1250.592136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.592136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.410966 (E_RNA)
where:
Base-Base interactions energy: -879.861
where: short stacking energy: -363.106
Base-Backbone interact. energy: -1.809
local terms energy: -369.740970
where:
bonds (distance) C4'-P energy: -74.181
bonds (distance) P-C4' energy: -56.668
flat angles C4'-P-C4' energy: -85.769
flat angles P-C4'-P energy: -49.964
tors. eta vs tors. theta energy: -103.159
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: 4, replica: 6
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -1150.322012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.322012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.779482 (E_RNA)
where:
Base-Base interactions energy: -797.082
where: short stacking energy: -335.632
Base-Backbone interact. energy: -0.466
local terms energy: -354.231465
where:
bonds (distance) C4'-P energy: -72.152
bonds (distance) P-C4' energy: -63.878
flat angles C4'-P-C4' energy: -71.005
flat angles P-C4'-P energy: -48.916
tors. eta vs tors. theta energy: -98.281
Dist. restrs. and SS energy: 1.457 (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: 8
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -1142.964601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.964601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.647276 (E_RNA)
where:
Base-Base interactions energy: -817.780
where: short stacking energy: -346.577
Base-Backbone interact. energy: 0.803
local terms energy: -327.670087
where:
bonds (distance) C4'-P energy: -53.013
bonds (distance) P-C4' energy: -64.186
flat angles C4'-P-C4' energy: -69.856
flat angles P-C4'-P energy: -48.037
tors. eta vs tors. theta energy: -92.579
Dist. restrs. and SS energy: 1.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -1112.936903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.936903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.676147 (E_RNA)
where:
Base-Base interactions energy: -769.206
where: short stacking energy: -325.106
Base-Backbone interact. energy: 2.845
local terms energy: -347.314815
where:
bonds (distance) C4'-P energy: -64.871
bonds (distance) P-C4' energy: -68.418
flat angles C4'-P-C4' energy: -80.937
flat angles P-C4'-P energy: -45.250
tors. eta vs tors. theta energy: -87.839
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: 1
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -1063.034352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.034352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.473518 (E_RNA)
where:
Base-Base interactions energy: -747.739
where: short stacking energy: -305.329
Base-Backbone interact. energy: -0.276
local terms energy: -315.459335
where:
bonds (distance) C4'-P energy: -61.694
bonds (distance) P-C4' energy: -55.641
flat angles C4'-P-C4' energy: -74.204
flat angles P-C4'-P energy: -44.553
tors. eta vs tors. theta energy: -79.367
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: 5
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -1049.028220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.028220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.252640 (E_RNA)
where:
Base-Base interactions energy: -738.387
where: short stacking energy: -319.679
Base-Backbone interact. energy: -0.649
local terms energy: -312.217351
where:
bonds (distance) C4'-P energy: -67.387
bonds (distance) P-C4' energy: -46.745
flat angles C4'-P-C4' energy: -64.848
flat angles P-C4'-P energy: -42.141
tors. eta vs tors. theta energy: -91.097
Dist. restrs. and SS energy: 2.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -978.954200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.954200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.043590 (E_RNA)
where:
Base-Base interactions energy: -690.751
where: short stacking energy: -289.522
Base-Backbone interact. energy: 4.214
local terms energy: -293.506750
where:
bonds (distance) C4'-P energy: -48.304
bonds (distance) P-C4' energy: -52.569
flat angles C4'-P-C4' energy: -75.203
flat angles P-C4'-P energy: -43.483
tors. eta vs tors. theta energy: -73.948
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -919.267815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.267815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.359718 (E_RNA)
where:
Base-Base interactions energy: -646.790
where: short stacking energy: -261.379
Base-Backbone interact. energy: 1.724
local terms energy: -276.292949
where:
bonds (distance) C4'-P energy: -53.675
bonds (distance) P-C4' energy: -45.632
flat angles C4'-P-C4' energy: -66.384
flat angles P-C4'-P energy: -42.138
tors. eta vs tors. theta energy: -68.464
Dist. restrs. and SS energy: 2.092 (S_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: 336
Temperature: 0.900000
Total energy: -1364.663275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.663275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.384956 (E_RNA)
where:
Base-Base interactions energy: -988.431
where: short stacking energy: -390.989
Base-Backbone interact. energy: -3.968
local terms energy: -372.986156
where:
bonds (distance) C4'-P energy: -58.593
bonds (distance) P-C4' energy: -71.551
flat angles C4'-P-C4' energy: -81.072
flat angles P-C4'-P energy: -49.515
tors. eta vs tors. theta energy: -112.254
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: 2, replica: 9
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -1298.766186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.766186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.615237 (E_RNA)
where:
Base-Base interactions energy: -925.796
where: short stacking energy: -386.889
Base-Backbone interact. energy: 1.714
local terms energy: -375.533783
where:
bonds (distance) C4'-P energy: -62.583
bonds (distance) P-C4' energy: -63.212
flat angles C4'-P-C4' energy: -82.882
flat angles P-C4'-P energy: -58.940
tors. eta vs tors. theta energy: -107.918
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: 7
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -1250.030169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.030169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.016794 (E_RNA)
where:
Base-Base interactions energy: -873.569
where: short stacking energy: -370.993
Base-Backbone interact. energy: -0.456
local terms energy: -376.992365
where:
bonds (distance) C4'-P energy: -61.097
bonds (distance) P-C4' energy: -72.651
flat angles C4'-P-C4' energy: -73.887
flat angles P-C4'-P energy: -63.149
tors. eta vs tors. theta energy: -106.209
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: 4, replica: 6
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -1169.122089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.122089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.954594 (E_RNA)
where:
Base-Base interactions energy: -821.333
where: short stacking energy: -348.077
Base-Backbone interact. energy: -0.635
local terms energy: -348.987328
where:
bonds (distance) C4'-P energy: -58.942
bonds (distance) P-C4' energy: -63.024
flat angles C4'-P-C4' energy: -72.003
flat angles P-C4'-P energy: -46.184
tors. eta vs tors. theta energy: -108.834
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: 5, replica: 8
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -1151.888643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.888643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.872231 (E_RNA)
where:
Base-Base interactions energy: -824.663
where: short stacking energy: -350.597
Base-Backbone interact. energy: 2.645
local terms energy: -330.853817
where:
bonds (distance) C4'-P energy: -56.156
bonds (distance) P-C4' energy: -62.459
flat angles C4'-P-C4' energy: -68.842
flat angles P-C4'-P energy: -49.590
tors. eta vs tors. theta energy: -93.808
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: 6, replica: 4
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -1078.497149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.497149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.228338 (E_RNA)
where:
Base-Base interactions energy: -778.024
where: short stacking energy: -317.244
Base-Backbone interact. energy: 4.757
local terms energy: -305.961856
where:
bonds (distance) C4'-P energy: -63.624
bonds (distance) P-C4' energy: -52.590
flat angles C4'-P-C4' energy: -63.760
flat angles P-C4'-P energy: -42.660
tors. eta vs tors. theta energy: -83.329
Dist. restrs. and SS energy: 0.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -1092.068438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.068438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.539904 (E_RNA)
where:
Base-Base interactions energy: -778.253
where: short stacking energy: -337.265
Base-Backbone interact. energy: -1.179
local terms energy: -313.108029
where:
bonds (distance) C4'-P energy: -48.215
bonds (distance) P-C4' energy: -56.683
flat angles C4'-P-C4' energy: -64.337
flat angles P-C4'-P energy: -44.341
tors. eta vs tors. theta energy: -99.533
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: 1
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -1069.487788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.487788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.979661 (E_RNA)
where:
Base-Base interactions energy: -732.521
where: short stacking energy: -301.793
Base-Backbone interact. energy: -0.504
local terms energy: -337.954836
where:
bonds (distance) C4'-P energy: -62.011
bonds (distance) P-C4' energy: -64.317
flat angles C4'-P-C4' energy: -67.392
flat angles P-C4'-P energy: -47.956
tors. eta vs tors. theta energy: -96.280
Dist. restrs. and SS energy: 1.492 (S_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: 336
Temperature: 1.300000
Total energy: -949.901014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.901014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.468530 (E_RNA)
where:
Base-Base interactions energy: -677.601
where: short stacking energy: -268.612
Base-Backbone interact. energy: -1.148
local terms energy: -274.719030
where:
bonds (distance) C4'-P energy: -54.140
bonds (distance) P-C4' energy: -48.787
flat angles C4'-P-C4' energy: -60.441
flat angles P-C4'-P energy: -38.902
tors. eta vs tors. theta energy: -72.449
Dist. restrs. and SS energy: 3.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -959.778922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.778922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.614633 (E_RNA)
where:
Base-Base interactions energy: -679.120
where: short stacking energy: -279.873
Base-Backbone interact. energy: 2.746
local terms energy: -286.241027
where:
bonds (distance) C4'-P energy: -58.490
bonds (distance) P-C4' energy: -57.031
flat angles C4'-P-C4' energy: -60.303
flat angles P-C4'-P energy: -39.019
tors. eta vs tors. theta energy: -71.398
Dist. restrs. and SS energy: 2.836 (S_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: 337
Temperature: 0.900000
Total energy: -1351.075406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1351.075406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1352.357260 (E_RNA)
where:
Base-Base interactions energy: -963.538
where: short stacking energy: -383.097
Base-Backbone interact. energy: -3.156
local terms energy: -385.663345
where:
bonds (distance) C4'-P energy: -71.489
bonds (distance) P-C4' energy: -68.063
flat angles C4'-P-C4' energy: -76.064
flat angles P-C4'-P energy: -54.616
tors. eta vs tors. theta energy: -115.431
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: 2, replica: 9
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -1297.114888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.114888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.905050 (E_RNA)
where:
Base-Base interactions energy: -925.911
where: short stacking energy: -381.170
Base-Backbone interact. energy: -0.813
local terms energy: -371.180733
where:
bonds (distance) C4'-P energy: -66.052
bonds (distance) P-C4' energy: -68.163
flat angles C4'-P-C4' energy: -75.521
flat angles P-C4'-P energy: -50.838
tors. eta vs tors. theta energy: -110.607
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: 3, replica: 7
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -1234.101750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.101750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.249419 (E_RNA)
where:
Base-Base interactions energy: -885.116
where: short stacking energy: -368.086
Base-Backbone interact. energy: -0.837
local terms energy: -348.296642
where:
bonds (distance) C4'-P energy: -58.671
bonds (distance) P-C4' energy: -63.559
flat angles C4'-P-C4' energy: -73.825
flat angles P-C4'-P energy: -49.511
tors. eta vs tors. theta energy: -102.730
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -1203.486615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.486615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.326358 (E_RNA)
where:
Base-Base interactions energy: -865.162
where: short stacking energy: -358.841
Base-Backbone interact. energy: -1.102
local terms energy: -338.062370
where:
bonds (distance) C4'-P energy: -63.428
bonds (distance) P-C4' energy: -61.735
flat angles C4'-P-C4' energy: -69.889
flat angles P-C4'-P energy: -42.372
tors. eta vs tors. theta energy: -100.638
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: 5, replica: 8
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -1133.645287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.645287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.854456 (E_RNA)
where:
Base-Base interactions energy: -789.259
where: short stacking energy: -323.557
Base-Backbone interact. energy: -0.493
local terms energy: -345.102585
where:
bonds (distance) C4'-P energy: -60.528
bonds (distance) P-C4' energy: -63.277
flat angles C4'-P-C4' energy: -74.579
flat angles P-C4'-P energy: -54.029
tors. eta vs tors. theta energy: -92.689
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: 6, replica: 4
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -1083.309773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.309773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.409964 (E_RNA)
where:
Base-Base interactions energy: -757.105
where: short stacking energy: -314.401
Base-Backbone interact. energy: 2.591
local terms energy: -329.896105
where:
bonds (distance) C4'-P energy: -58.816
bonds (distance) P-C4' energy: -65.718
flat angles C4'-P-C4' energy: -74.598
flat angles P-C4'-P energy: -48.881
tors. eta vs tors. theta energy: -81.883
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: 7, replica: 5
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -1048.871847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.871847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.212629 (E_RNA)
where:
Base-Base interactions energy: -735.425
where: short stacking energy: -302.341
Base-Backbone interact. energy: -1.734
local terms energy: -313.053867
where:
bonds (distance) C4'-P energy: -53.338
bonds (distance) P-C4' energy: -62.469
flat angles C4'-P-C4' energy: -70.884
flat angles P-C4'-P energy: -43.059
tors. eta vs tors. theta energy: -83.304
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: 8, replica: 1
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -1029.754465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.754465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.654049 (E_RNA)
where:
Base-Base interactions energy: -728.984
where: short stacking energy: -292.948
Base-Backbone interact. energy: -1.013
local terms energy: -300.657442
where:
bonds (distance) C4'-P energy: -56.443
bonds (distance) P-C4' energy: -58.371
flat angles C4'-P-C4' energy: -62.464
flat angles P-C4'-P energy: -41.191
tors. eta vs tors. theta energy: -82.187
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: 9, replica: 2
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -988.350601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.350601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.695436 (E_RNA)
where:
Base-Base interactions energy: -692.122
where: short stacking energy: -278.401
Base-Backbone interact. energy: 1.918
local terms energy: -300.491416
where:
bonds (distance) C4'-P energy: -59.822
bonds (distance) P-C4' energy: -62.558
flat angles C4'-P-C4' energy: -70.504
flat angles P-C4'-P energy: -36.863
tors. eta vs tors. theta energy: -70.744
Dist. restrs. and SS energy: 2.345 (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: 3
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -928.009541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.009541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.797729 (E_RNA)
where:
Base-Base interactions energy: -657.532
where: short stacking energy: -262.446
Base-Backbone interact. energy: -1.770
local terms energy: -270.495682
where:
bonds (distance) C4'-P energy: -56.444
bonds (distance) P-C4' energy: -43.951
flat angles C4'-P-C4' energy: -62.565
flat angles P-C4'-P energy: -48.673
tors. eta vs tors. theta energy: -58.863
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: 338
Temperature: 0.900000
Total energy: -1342.780586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.780586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.280054 (E_RNA)
where:
Base-Base interactions energy: -974.559
where: short stacking energy: -384.223
Base-Backbone interact. energy: -3.063
local terms energy: -365.657768
where:
bonds (distance) C4'-P energy: -67.686
bonds (distance) P-C4' energy: -65.622
flat angles C4'-P-C4' energy: -78.411
flat angles P-C4'-P energy: -47.514
tors. eta vs tors. theta energy: -106.425
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: 2, replica: 9
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -1279.916221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.916221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.144014 (E_RNA)
where:
Base-Base interactions energy: -919.586
where: short stacking energy: -377.152
Base-Backbone interact. energy: 0.424
local terms energy: -361.981788
where:
bonds (distance) C4'-P energy: -59.945
bonds (distance) P-C4' energy: -71.264
flat angles C4'-P-C4' energy: -68.773
flat angles P-C4'-P energy: -52.307
tors. eta vs tors. theta energy: -109.692
Dist. restrs. and SS energy: 1.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -1220.991879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.991879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.595338 (E_RNA)
where:
Base-Base interactions energy: -876.734
where: short stacking energy: -362.041
Base-Backbone interact. energy: -0.863
local terms energy: -344.998200
where:
bonds (distance) C4'-P energy: -59.582
bonds (distance) P-C4' energy: -72.461
flat angles C4'-P-C4' energy: -69.917
flat angles P-C4'-P energy: -49.235
tors. eta vs tors. theta energy: -93.803
Dist. restrs. and SS energy: 1.603 (S_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: 338
Temperature: 1.050000
Total energy: -1172.764371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.764371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.563379 (E_RNA)
where:
Base-Base interactions energy: -832.172
where: short stacking energy: -333.373
Base-Backbone interact. energy: -1.377
local terms energy: -340.014645
where:
bonds (distance) C4'-P energy: -59.944
bonds (distance) P-C4' energy: -65.046
flat angles C4'-P-C4' energy: -67.977
flat angles P-C4'-P energy: -52.145
tors. eta vs tors. theta energy: -94.903
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: 5, replica: 8
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -1138.017427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.017427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.678463 (E_RNA)
where:
Base-Base interactions energy: -807.391
where: short stacking energy: -334.235
Base-Backbone interact. energy: -0.488
local terms energy: -330.798792
where:
bonds (distance) C4'-P energy: -58.809
bonds (distance) P-C4' energy: -53.970
flat angles C4'-P-C4' energy: -71.035
flat angles P-C4'-P energy: -51.478
tors. eta vs tors. theta energy: -95.506
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -1080.843035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.843035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.448926 (E_RNA)
where:
Base-Base interactions energy: -781.562
where: short stacking energy: -325.838
Base-Backbone interact. energy: 2.121
local terms energy: -302.007968
where:
bonds (distance) C4'-P energy: -51.467
bonds (distance) P-C4' energy: -54.679
flat angles C4'-P-C4' energy: -67.987
flat angles P-C4'-P energy: -43.478
tors. eta vs tors. theta energy: -84.396
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: 1
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -1065.638888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.638888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.670107 (E_RNA)
where:
Base-Base interactions energy: -735.763
where: short stacking energy: -309.861
Base-Backbone interact. energy: -0.729
local terms energy: -331.177520
where:
bonds (distance) C4'-P energy: -59.507
bonds (distance) P-C4' energy: -61.566
flat angles C4'-P-C4' energy: -69.446
flat angles P-C4'-P energy: -50.343
tors. eta vs tors. theta energy: -90.314
Dist. restrs. and SS energy: 2.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -1025.831541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.831541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.890814 (E_RNA)
where:
Base-Base interactions energy: -713.715
where: short stacking energy: -289.443
Base-Backbone interact. energy: -0.944
local terms energy: -313.231440
where:
bonds (distance) C4'-P energy: -62.024
bonds (distance) P-C4' energy: -66.444
flat angles C4'-P-C4' energy: -67.125
flat angles P-C4'-P energy: -44.290
tors. eta vs tors. theta energy: -73.348
Dist. restrs. and SS energy: 2.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -972.649177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.649177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.714253 (E_RNA)
where:
Base-Base interactions energy: -691.945
where: short stacking energy: -277.457
Base-Backbone interact. energy: -1.890
local terms energy: -279.879111
where:
bonds (distance) C4'-P energy: -53.137
bonds (distance) P-C4' energy: -53.048
flat angles C4'-P-C4' energy: -61.533
flat angles P-C4'-P energy: -43.004
tors. eta vs tors. theta energy: -69.157
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: 10, replica: 3
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -946.887976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -946.887976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.256138 (E_RNA)
where:
Base-Base interactions energy: -662.143
where: short stacking energy: -260.418
Base-Backbone interact. energy: 1.010
local terms energy: -288.123044
where:
bonds (distance) C4'-P energy: -45.865
bonds (distance) P-C4' energy: -53.493
flat angles C4'-P-C4' energy: -67.596
flat angles P-C4'-P energy: -47.062
tors. eta vs tors. theta energy: -74.106
Dist. restrs. and SS energy: 2.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1339.613046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.613046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.619077 (E_RNA)
where:
Base-Base interactions energy: -962.270
where: short stacking energy: -369.630
Base-Backbone interact. energy: -3.902
local terms energy: -374.447581
where:
bonds (distance) C4'-P energy: -54.942
bonds (distance) P-C4' energy: -71.283
flat angles C4'-P-C4' energy: -85.449
flat angles P-C4'-P energy: -51.348
tors. eta vs tors. theta energy: -111.425
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -1308.486171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.486171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.625370 (E_RNA)
where:
Base-Base interactions energy: -929.424
where: short stacking energy: -394.908
Base-Backbone interact. energy: 0.478
local terms energy: -381.002070
where:
bonds (distance) C4'-P energy: -67.363
bonds (distance) P-C4' energy: -63.432
flat angles C4'-P-C4' energy: -80.619
flat angles P-C4'-P energy: -50.668
tors. eta vs tors. theta energy: -118.921
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -1256.277047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.277047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.879848 (E_RNA)
where:
Base-Base interactions energy: -885.800
where: short stacking energy: -352.156
Base-Backbone interact. energy: -1.800
local terms energy: -369.280286
where:
bonds (distance) C4'-P energy: -60.746
bonds (distance) P-C4' energy: -68.237
flat angles C4'-P-C4' energy: -76.783
flat angles P-C4'-P energy: -59.663
tors. eta vs tors. theta energy: -103.851
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: 4, replica: 8
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -1165.006718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.006718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.338697 (E_RNA)
where:
Base-Base interactions energy: -816.070
where: short stacking energy: -338.682
Base-Backbone interact. energy: 0.606
local terms energy: -349.875426
where:
bonds (distance) C4'-P energy: -66.202
bonds (distance) P-C4' energy: -61.822
flat angles C4'-P-C4' energy: -73.664
flat angles P-C4'-P energy: -47.502
tors. eta vs tors. theta energy: -100.685
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: 339
Temperature: 1.100000
Total energy: -1161.752428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.752428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.626589 (E_RNA)
where:
Base-Base interactions energy: -809.439
where: short stacking energy: -341.945
Base-Backbone interact. energy: -0.456
local terms energy: -352.731599
where:
bonds (distance) C4'-P energy: -60.086
bonds (distance) P-C4' energy: -70.779
flat angles C4'-P-C4' energy: -75.063
flat angles P-C4'-P energy: -52.469
tors. eta vs tors. theta energy: -94.335
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: 6, replica: 1
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -1106.118568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.118568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.810251 (E_RNA)
where:
Base-Base interactions energy: -771.846
where: short stacking energy: -334.022
Base-Backbone interact. energy: -3.072
local terms energy: -332.892206
where:
bonds (distance) C4'-P energy: -52.304
bonds (distance) P-C4' energy: -65.812
flat angles C4'-P-C4' energy: -62.939
flat angles P-C4'-P energy: -55.413
tors. eta vs tors. theta energy: -96.424
Dist. restrs. and SS energy: 1.692 (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: 4
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -1053.344817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.344817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.354742 (E_RNA)
where:
Base-Base interactions energy: -745.470
where: short stacking energy: -301.853
Base-Backbone interact. energy: 5.154
local terms energy: -314.039275
where:
bonds (distance) C4'-P energy: -61.119
bonds (distance) P-C4' energy: -63.494
flat angles C4'-P-C4' energy: -71.832
flat angles P-C4'-P energy: -40.454
tors. eta vs tors. theta energy: -77.141
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -978.072423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.072423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.612181 (E_RNA)
where:
Base-Base interactions energy: -703.624
where: short stacking energy: -282.845
Base-Backbone interact. energy: 0.377
local terms energy: -276.365584
where:
bonds (distance) C4'-P energy: -48.270
bonds (distance) P-C4' energy: -52.589
flat angles C4'-P-C4' energy: -62.120
flat angles P-C4'-P energy: -45.740
tors. eta vs tors. theta energy: -67.646
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: 9, replica: 5
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -1020.911282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.911282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.033391 (E_RNA)
where:
Base-Base interactions energy: -723.310
where: short stacking energy: -293.595
Base-Backbone interact. energy: 2.792
local terms energy: -301.515757
where:
bonds (distance) C4'-P energy: -50.150
bonds (distance) P-C4' energy: -50.250
flat angles C4'-P-C4' energy: -64.643
flat angles P-C4'-P energy: -54.246
tors. eta vs tors. theta energy: -82.227
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: 10, replica: 3
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -942.637647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.637647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.590797 (E_RNA)
where:
Base-Base interactions energy: -667.501
where: short stacking energy: -276.625
Base-Backbone interact. energy: 3.891
local terms energy: -281.980865
where:
bonds (distance) C4'-P energy: -47.050
bonds (distance) P-C4' energy: -59.639
flat angles C4'-P-C4' energy: -54.300
flat angles P-C4'-P energy: -52.899
tors. eta vs tors. theta energy: -68.094
Dist. restrs. and SS energy: 2.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -1344.142475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.142475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.703152 (E_RNA)
where:
Base-Base interactions energy: -957.509
where: short stacking energy: -382.816
Base-Backbone interact. energy: -1.065
local terms energy: -386.129994
where:
bonds (distance) C4'-P energy: -66.656
bonds (distance) P-C4' energy: -70.804
flat angles C4'-P-C4' energy: -78.787
flat angles P-C4'-P energy: -59.605
tors. eta vs tors. theta energy: -110.279
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: 2, replica: 9
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -1292.378980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.378980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.608235 (E_RNA)
where:
Base-Base interactions energy: -919.053
where: short stacking energy: -374.244
Base-Backbone interact. energy: -0.859
local terms energy: -373.696898
where:
bonds (distance) C4'-P energy: -68.412
bonds (distance) P-C4' energy: -61.529
flat angles C4'-P-C4' energy: -80.669
flat angles P-C4'-P energy: -49.952
tors. eta vs tors. theta energy: -113.135
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -1233.900450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.900450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.281866 (E_RNA)
where:
Base-Base interactions energy: -885.556
where: short stacking energy: -360.261
Base-Backbone interact. energy: -0.503
local terms energy: -348.222610
where:
bonds (distance) C4'-P energy: -56.050
bonds (distance) P-C4' energy: -65.718
flat angles C4'-P-C4' energy: -75.783
flat angles P-C4'-P energy: -49.146
tors. eta vs tors. theta energy: -101.526
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: 8
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -1180.373448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.373448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.341510 (E_RNA)
where:
Base-Base interactions energy: -815.395
where: short stacking energy: -347.467
Base-Backbone interact. energy: -1.114
local terms energy: -364.833191
where:
bonds (distance) C4'-P energy: -66.415
bonds (distance) P-C4' energy: -66.892
flat angles C4'-P-C4' energy: -72.354
flat angles P-C4'-P energy: -59.891
tors. eta vs tors. theta energy: -99.281
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: 5, replica: 1
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -1128.093058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.093058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.853145 (E_RNA)
where:
Base-Base interactions energy: -800.141
where: short stacking energy: -335.160
Base-Backbone interact. energy: -1.661
local terms energy: -327.050885
where:
bonds (distance) C4'-P energy: -53.926
bonds (distance) P-C4' energy: -68.154
flat angles C4'-P-C4' energy: -58.987
flat angles P-C4'-P energy: -48.650
tors. eta vs tors. theta energy: -97.333
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -1097.480158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.480158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.128813 (E_RNA)
where:
Base-Base interactions energy: -772.390
where: short stacking energy: -335.334
Base-Backbone interact. energy: -0.938
local terms energy: -325.977380
where:
bonds (distance) C4'-P energy: -69.401
bonds (distance) P-C4' energy: -47.355
flat angles C4'-P-C4' energy: -78.761
flat angles P-C4'-P energy: -36.111
tors. eta vs tors. theta energy: -94.349
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -1038.209384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.209384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.676808 (E_RNA)
where:
Base-Base interactions energy: -725.419
where: short stacking energy: -293.288
Base-Backbone interact. energy: 1.976
local terms energy: -316.234157
where:
bonds (distance) C4'-P energy: -66.214
bonds (distance) P-C4' energy: -62.794
flat angles C4'-P-C4' energy: -73.245
flat angles P-C4'-P energy: -40.945
tors. eta vs tors. theta energy: -73.036
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: 8, replica: 2
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -1004.113434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.113434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.201642 (E_RNA)
where:
Base-Base interactions energy: -704.531
where: short stacking energy: -284.270
Base-Backbone interact. energy: -0.559
local terms energy: -301.111279
where:
bonds (distance) C4'-P energy: -60.478
bonds (distance) P-C4' energy: -70.178
flat angles C4'-P-C4' energy: -62.503
flat angles P-C4'-P energy: -40.001
tors. eta vs tors. theta energy: -67.951
Dist. restrs. and SS energy: 2.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -956.014675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.014675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.790687 (E_RNA)
where:
Base-Base interactions energy: -704.511
where: short stacking energy: -277.893
Base-Backbone interact. energy: 1.733
local terms energy: -255.012612
where:
bonds (distance) C4'-P energy: -34.209
bonds (distance) P-C4' energy: -51.752
flat angles C4'-P-C4' energy: -60.095
flat angles P-C4'-P energy: -35.143
tors. eta vs tors. theta energy: -73.814
Dist. restrs. and SS energy: 1.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -1007.811760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.811760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.567282 (E_RNA)
where:
Base-Base interactions energy: -701.326
where: short stacking energy: -282.407
Base-Backbone interact. energy: 3.574
local terms energy: -310.815283
where:
bonds (distance) C4'-P energy: -52.482
bonds (distance) P-C4' energy: -68.255
flat angles C4'-P-C4' energy: -74.144
flat angles P-C4'-P energy: -43.648
tors. eta vs tors. theta energy: -72.285
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: 10
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1357.258202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.258202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.597582 (E_RNA)
where:
Base-Base interactions energy: -973.037
where: short stacking energy: -392.927
Base-Backbone interact. energy: -1.723
local terms energy: -382.837827
where:
bonds (distance) C4'-P energy: -70.249
bonds (distance) P-C4' energy: -71.856
flat angles C4'-P-C4' energy: -80.004
flat angles P-C4'-P energy: -51.675
tors. eta vs tors. theta energy: -109.054
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: 9
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -1286.391100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.391100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.054696 (E_RNA)
where:
Base-Base interactions energy: -914.048
where: short stacking energy: -377.645
Base-Backbone interact. energy: 2.366
local terms energy: -376.372057
where:
bonds (distance) C4'-P energy: -62.579
bonds (distance) P-C4' energy: -69.931
flat angles C4'-P-C4' energy: -76.075
flat angles P-C4'-P energy: -54.413
tors. eta vs tors. theta energy: -113.375
Dist. restrs. and SS energy: 1.664 (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: 7
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -1246.231960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.231960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.491434 (E_RNA)
where:
Base-Base interactions energy: -880.398
where: short stacking energy: -365.206
Base-Backbone interact. energy: -0.953
local terms energy: -365.139771
where:
bonds (distance) C4'-P energy: -61.275
bonds (distance) P-C4' energy: -66.301
flat angles C4'-P-C4' energy: -76.324
flat angles P-C4'-P energy: -47.994
tors. eta vs tors. theta energy: -113.245
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: 8
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -1156.901439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.901439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.942440 (E_RNA)
where:
Base-Base interactions energy: -805.850
where: short stacking energy: -346.522
Base-Backbone interact. energy: -1.173
local terms energy: -350.918680
where:
bonds (distance) C4'-P energy: -63.978
bonds (distance) P-C4' energy: -61.703
flat angles C4'-P-C4' energy: -75.024
flat angles P-C4'-P energy: -47.401
tors. eta vs tors. theta energy: -102.812
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -1136.599780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.599780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.715187 (E_RNA)
where:
Base-Base interactions energy: -805.046
where: short stacking energy: -346.960
Base-Backbone interact. energy: -0.856
local terms energy: -332.287284
where:
bonds (distance) C4'-P energy: -52.449
bonds (distance) P-C4' energy: -69.404
flat angles C4'-P-C4' energy: -77.981
flat angles P-C4'-P energy: -38.696
tors. eta vs tors. theta energy: -93.758
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -1079.383678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.383678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.263979 (E_RNA)
where:
Base-Base interactions energy: -760.710
where: short stacking energy: -317.232
Base-Backbone interact. energy: -0.960
local terms energy: -318.593046
where:
bonds (distance) C4'-P energy: -60.291
bonds (distance) P-C4' energy: -59.214
flat angles C4'-P-C4' energy: -67.390
flat angles P-C4'-P energy: -40.780
tors. eta vs tors. theta energy: -90.919
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: 7, replica: 4
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -1022.692373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.692373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.375235 (E_RNA)
where:
Base-Base interactions energy: -733.291
where: short stacking energy: -284.202
Base-Backbone interact. energy: 2.644
local terms energy: -292.728702
where:
bonds (distance) C4'-P energy: -44.445
bonds (distance) P-C4' energy: -61.672
flat angles C4'-P-C4' energy: -67.980
flat angles P-C4'-P energy: -53.143
tors. eta vs tors. theta energy: -65.489
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: 2
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -1010.948272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.948272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.777873 (E_RNA)
where:
Base-Base interactions energy: -724.932
where: short stacking energy: -309.766
Base-Backbone interact. energy: 1.087
local terms energy: -288.933012
where:
bonds (distance) C4'-P energy: -42.515
bonds (distance) P-C4' energy: -57.929
flat angles C4'-P-C4' energy: -63.125
flat angles P-C4'-P energy: -46.867
tors. eta vs tors. theta energy: -78.497
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -951.840650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.840650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.597692 (E_RNA)
where:
Base-Base interactions energy: -665.954
where: short stacking energy: -260.840
Base-Backbone interact. energy: 1.128
local terms energy: -290.771600
where:
bonds (distance) C4'-P energy: -50.335
bonds (distance) P-C4' energy: -59.015
flat angles C4'-P-C4' energy: -75.522
flat angles P-C4'-P energy: -34.424
tors. eta vs tors. theta energy: -71.477
Dist. restrs. and SS energy: 3.757 (S_DIST_RNA)
chem. 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: -1017.676208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.676208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.735662 (E_RNA)
where:
Base-Base interactions energy: -706.903
where: short stacking energy: -284.344
Base-Backbone interact. energy: 0.792
local terms energy: -312.624503
where:
bonds (distance) C4'-P energy: -63.949
bonds (distance) P-C4' energy: -66.087
flat angles C4'-P-C4' energy: -65.477
flat angles P-C4'-P energy: -35.227
tors. eta vs tors. theta energy: -81.886
Dist. restrs. and SS energy: 1.059 (S_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: 342
Temperature: 0.900000
Total energy: -1355.929409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.929409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.229756 (E_RNA)
where:
Base-Base interactions energy: -991.251
where: short stacking energy: -406.516
Base-Backbone interact. energy: -3.953
local terms energy: -361.026003
where:
bonds (distance) C4'-P energy: -56.883
bonds (distance) P-C4' energy: -62.878
flat angles C4'-P-C4' energy: -75.665
flat angles P-C4'-P energy: -53.038
tors. eta vs tors. theta energy: -112.563
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -1293.732470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.732470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.139279 (E_RNA)
where:
Base-Base interactions energy: -921.814
where: short stacking energy: -377.959
Base-Backbone interact. energy: -0.743
local terms energy: -372.581882
where:
bonds (distance) C4'-P energy: -67.864
bonds (distance) P-C4' energy: -69.718
flat angles C4'-P-C4' energy: -74.431
flat angles P-C4'-P energy: -43.878
tors. eta vs tors. theta energy: -116.691
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -1239.653416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.653416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.240965 (E_RNA)
where:
Base-Base interactions energy: -882.735
where: short stacking energy: -362.469
Base-Backbone interact. energy: 0.470
local terms energy: -357.975329
where:
bonds (distance) C4'-P energy: -63.246
bonds (distance) P-C4' energy: -59.962
flat angles C4'-P-C4' energy: -75.957
flat angles P-C4'-P energy: -54.211
tors. eta vs tors. theta energy: -104.600
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: 4, replica: 8
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -1150.708581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.708581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.280936 (E_RNA)
where:
Base-Base interactions energy: -807.984
where: short stacking energy: -337.772
Base-Backbone interact. energy: -2.244
local terms energy: -341.053578
where:
bonds (distance) C4'-P energy: -58.967
bonds (distance) P-C4' energy: -56.983
flat angles C4'-P-C4' energy: -74.179
flat angles P-C4'-P energy: -46.386
tors. eta vs tors. theta energy: -104.539
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: 5, replica: 1
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -1151.790244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.790244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.382652 (E_RNA)
where:
Base-Base interactions energy: -815.321
where: short stacking energy: -348.922
Base-Backbone interact. energy: -1.651
local terms energy: -336.410922
where:
bonds (distance) C4'-P energy: -51.694
bonds (distance) P-C4' energy: -70.180
flat angles C4'-P-C4' energy: -78.153
flat angles P-C4'-P energy: -45.568
tors. eta vs tors. theta energy: -90.816
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: 6, replica: 6
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -1096.362187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.362187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.533584 (E_RNA)
where:
Base-Base interactions energy: -761.684
where: short stacking energy: -315.501
Base-Backbone interact. energy: -1.382
local terms energy: -334.467276
where:
bonds (distance) C4'-P energy: -60.678
bonds (distance) P-C4' energy: -61.022
flat angles C4'-P-C4' energy: -73.041
flat angles P-C4'-P energy: -43.344
tors. eta vs tors. theta energy: -96.382
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: 7, replica: 2
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -1010.820447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.820447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.650550 (E_RNA)
where:
Base-Base interactions energy: -719.663
where: short stacking energy: -301.771
Base-Backbone interact. energy: 1.021
local terms energy: -293.008072
where:
bonds (distance) C4'-P energy: -72.252
bonds (distance) P-C4' energy: -51.301
flat angles C4'-P-C4' energy: -59.427
flat angles P-C4'-P energy: -35.917
tors. eta vs tors. theta energy: -74.112
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: 8, replica: 4
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -1003.597946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.597946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.679076 (E_RNA)
where:
Base-Base interactions energy: -714.256
where: short stacking energy: -297.024
Base-Backbone interact. energy: 1.674
local terms energy: -293.096234
where:
bonds (distance) C4'-P energy: -54.768
bonds (distance) P-C4' energy: -55.682
flat angles C4'-P-C4' energy: -57.166
flat angles P-C4'-P energy: -45.898
tors. eta vs tors. theta energy: -79.582
Dist. restrs. and SS energy: 2.081 (S_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: -1034.318118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.318118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.292959 (E_RNA)
where:
Base-Base interactions energy: -734.872
where: short stacking energy: -294.725
Base-Backbone interact. energy: -1.552
local terms energy: -298.869331
where:
bonds (distance) C4'-P energy: -59.973
bonds (distance) P-C4' energy: -52.812
flat angles C4'-P-C4' energy: -56.290
flat angles P-C4'-P energy: -42.782
tors. eta vs tors. theta energy: -87.012
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: 3
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -968.431396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.431396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.814434 (E_RNA)
where:
Base-Base interactions energy: -668.651
where: short stacking energy: -259.882
Base-Backbone interact. energy: -2.089
local terms energy: -299.074562
where:
bonds (distance) C4'-P energy: -59.800
bonds (distance) P-C4' energy: -57.737
flat angles C4'-P-C4' energy: -67.673
flat angles P-C4'-P energy: -47.324
tors. eta vs tors. theta energy: -66.540
Dist. restrs. and SS energy: 1.383 (S_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: 343
Temperature: 0.900000
Total energy: -1345.424864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.424864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.651857 (E_RNA)
where:
Base-Base interactions energy: -972.045
where: short stacking energy: -382.018
Base-Backbone interact. energy: -3.619
local terms energy: -369.987667
where:
bonds (distance) C4'-P energy: -70.266
bonds (distance) P-C4' energy: -67.262
flat angles C4'-P-C4' energy: -71.818
flat angles P-C4'-P energy: -52.810
tors. eta vs tors. theta energy: -107.832
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -1293.027719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.027719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.934191 (E_RNA)
where:
Base-Base interactions energy: -906.617
where: short stacking energy: -386.023
Base-Backbone interact. energy: -0.118
local terms energy: -387.198333
where:
bonds (distance) C4'-P energy: -67.676
bonds (distance) P-C4' energy: -80.173
flat angles C4'-P-C4' energy: -78.949
flat angles P-C4'-P energy: -47.033
tors. eta vs tors. theta energy: -113.367
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: 3, replica: 7
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -1230.574591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.574591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.198295 (E_RNA)
where:
Base-Base interactions energy: -867.237
where: short stacking energy: -351.113
Base-Backbone interact. energy: -0.977
local terms energy: -362.984477
where:
bonds (distance) C4'-P energy: -62.986
bonds (distance) P-C4' energy: -62.207
flat angles C4'-P-C4' energy: -74.654
flat angles P-C4'-P energy: -58.231
tors. eta vs tors. theta energy: -104.905
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: 4, replica: 8
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -1186.821207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.821207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.003182 (E_RNA)
where:
Base-Base interactions energy: -819.069
where: short stacking energy: -351.737
Base-Backbone interact. energy: -1.436
local terms energy: -367.498478
where:
bonds (distance) C4'-P energy: -65.615
bonds (distance) P-C4' energy: -73.886
flat angles C4'-P-C4' energy: -73.276
flat angles P-C4'-P energy: -52.015
tors. eta vs tors. theta energy: -102.705
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -1119.296769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.296769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.925984 (E_RNA)
where:
Base-Base interactions energy: -797.519
where: short stacking energy: -328.164
Base-Backbone interact. energy: -0.905
local terms energy: -321.501450
where:
bonds (distance) C4'-P energy: -61.861
bonds (distance) P-C4' energy: -60.668
flat angles C4'-P-C4' energy: -70.572
flat angles P-C4'-P energy: -48.029
tors. eta vs tors. theta energy: -80.371
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -1098.096512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.096512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.520683 (E_RNA)
where:
Base-Base interactions energy: -788.337
where: short stacking energy: -323.080
Base-Backbone interact. energy: -3.459
local terms energy: -307.725596
where:
bonds (distance) C4'-P energy: -52.299
bonds (distance) P-C4' energy: -52.645
flat angles C4'-P-C4' energy: -71.771
flat angles P-C4'-P energy: -44.891
tors. eta vs tors. theta energy: -86.120
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: 7, replica: 2
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -1042.563361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.563361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.097212 (E_RNA)
where:
Base-Base interactions energy: -739.671
where: short stacking energy: -305.635
Base-Backbone interact. energy: -2.094
local terms energy: -302.331844
where:
bonds (distance) C4'-P energy: -57.091
bonds (distance) P-C4' energy: -57.533
flat angles C4'-P-C4' energy: -75.013
flat angles P-C4'-P energy: -39.055
tors. eta vs tors. theta energy: -73.640
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: 8, replica: 5
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -1042.284600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.284600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.710075 (E_RNA)
where:
Base-Base interactions energy: -736.443
where: short stacking energy: -319.264
Base-Backbone interact. energy: -0.706
local terms energy: -306.561102
where:
bonds (distance) C4'-P energy: -52.940
bonds (distance) P-C4' energy: -53.329
flat angles C4'-P-C4' energy: -61.571
flat angles P-C4'-P energy: -54.540
tors. eta vs tors. theta energy: -84.181
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: 9, replica: 4
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -1008.595965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.595965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.622735 (E_RNA)
where:
Base-Base interactions energy: -722.250
where: short stacking energy: -283.917
Base-Backbone interact. energy: 2.348
local terms energy: -291.720960
where:
bonds (distance) C4'-P energy: -54.120
bonds (distance) P-C4' energy: -66.703
flat angles C4'-P-C4' energy: -61.540
flat angles P-C4'-P energy: -35.669
tors. eta vs tors. theta energy: -73.689
Dist. restrs. and SS energy: 3.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -944.592535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.592535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.693617 (E_RNA)
where:
Base-Base interactions energy: -662.941
where: short stacking energy: -275.576
Base-Backbone interact. energy: -0.773
local terms energy: -281.979969
where:
bonds (distance) C4'-P energy: -52.725
bonds (distance) P-C4' energy: -65.880
flat angles C4'-P-C4' energy: -55.731
flat angles P-C4'-P energy: -37.227
tors. eta vs tors. theta energy: -70.417
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: 1, replica: 10
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -1331.297002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.297002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.166999 (E_RNA)
where:
Base-Base interactions energy: -960.222
where: short stacking energy: -370.469
Base-Backbone interact. energy: -2.671
local terms energy: -369.274328
where:
bonds (distance) C4'-P energy: -69.921
bonds (distance) P-C4' energy: -69.923
flat angles C4'-P-C4' energy: -75.630
flat angles P-C4'-P energy: -49.762
tors. eta vs tors. theta energy: -104.039
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: 2, replica: 9
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -1288.456117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.456117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.759020 (E_RNA)
where:
Base-Base interactions energy: -912.011
where: short stacking energy: -368.272
Base-Backbone interact. energy: -0.680
local terms energy: -376.068535
where:
bonds (distance) C4'-P energy: -70.022
bonds (distance) P-C4' energy: -71.188
flat angles C4'-P-C4' energy: -77.569
flat angles P-C4'-P energy: -55.614
tors. eta vs tors. theta energy: -101.676
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -1253.346315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.346315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.856685 (E_RNA)
where:
Base-Base interactions energy: -874.048
where: short stacking energy: -367.472
Base-Backbone interact. energy: -0.882
local terms energy: -378.926522
where:
bonds (distance) C4'-P energy: -62.687
bonds (distance) P-C4' energy: -66.189
flat angles C4'-P-C4' energy: -81.686
flat angles P-C4'-P energy: -54.896
tors. eta vs tors. theta energy: -113.468
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: 8
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -1162.357036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.357036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.113624 (E_RNA)
where:
Base-Base interactions energy: -818.581
where: short stacking energy: -351.500
Base-Backbone interact. energy: -1.250
local terms energy: -343.282807
where:
bonds (distance) C4'-P energy: -58.614
bonds (distance) P-C4' energy: -63.806
flat angles C4'-P-C4' energy: -64.846
flat angles P-C4'-P energy: -53.938
tors. eta vs tors. theta energy: -102.078
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: 5, replica: 1
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -1145.235076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.235076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.816993 (E_RNA)
where:
Base-Base interactions energy: -810.742
where: short stacking energy: -334.565
Base-Backbone interact. energy: 0.932
local terms energy: -336.006404
where:
bonds (distance) C4'-P energy: -59.164
bonds (distance) P-C4' energy: -65.385
flat angles C4'-P-C4' energy: -69.945
flat angles P-C4'-P energy: -45.852
tors. eta vs tors. theta energy: -95.660
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -1100.968601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.968601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.511593 (E_RNA)
where:
Base-Base interactions energy: -777.537
where: short stacking energy: -320.559
Base-Backbone interact. energy: 2.276
local terms energy: -327.250512
where:
bonds (distance) C4'-P energy: -57.994
bonds (distance) P-C4' energy: -50.295
flat angles C4'-P-C4' energy: -67.787
flat angles P-C4'-P energy: -50.523
tors. eta vs tors. theta energy: -100.653
Dist. restrs. and SS energy: 1.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -1076.860756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.860756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.988977 (E_RNA)
where:
Base-Base interactions energy: -780.339
where: short stacking energy: -331.697
Base-Backbone interact. energy: 0.180
local terms energy: -297.830691
where:
bonds (distance) C4'-P energy: -39.377
bonds (distance) P-C4' energy: -57.361
flat angles C4'-P-C4' energy: -72.171
flat angles P-C4'-P energy: -36.794
tors. eta vs tors. theta energy: -92.127
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: 8, replica: 2
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -1022.070206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.070206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.147874 (E_RNA)
where:
Base-Base interactions energy: -727.992
where: short stacking energy: -297.407
Base-Backbone interact. energy: 1.013
local terms energy: -296.169096
where:
bonds (distance) C4'-P energy: -46.256
bonds (distance) P-C4' energy: -62.573
flat angles C4'-P-C4' energy: -74.485
flat angles P-C4'-P energy: -35.973
tors. eta vs tors. theta energy: -76.881
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: 9, replica: 4
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -991.632350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.632350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.802340 (E_RNA)
where:
Base-Base interactions energy: -709.712
where: short stacking energy: -289.217
Base-Backbone interact. energy: 2.959
local terms energy: -288.049509
where:
bonds (distance) C4'-P energy: -51.572
bonds (distance) P-C4' energy: -54.419
flat angles C4'-P-C4' energy: -64.731
flat angles P-C4'-P energy: -44.676
tors. eta vs tors. theta energy: -72.651
Dist. restrs. and SS energy: 3.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -913.368399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.368399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.403761 (E_RNA)
where:
Base-Base interactions energy: -644.631
where: short stacking energy: -250.882
Base-Backbone interact. energy: -0.688
local terms energy: -272.085075
where:
bonds (distance) C4'-P energy: -44.134
bonds (distance) P-C4' energy: -44.633
flat angles C4'-P-C4' energy: -62.717
flat angles P-C4'-P energy: -51.280
tors. eta vs tors. theta energy: -69.321
Dist. restrs. and SS energy: 4.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -1337.588273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.588273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.776945 (E_RNA)
where:
Base-Base interactions energy: -959.216
where: short stacking energy: -378.310
Base-Backbone interact. energy: -3.347
local terms energy: -376.213615
where:
bonds (distance) C4'-P energy: -72.602
bonds (distance) P-C4' energy: -77.056
flat angles C4'-P-C4' energy: -74.147
flat angles P-C4'-P energy: -43.421
tors. eta vs tors. theta energy: -108.988
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -1258.177741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.177741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.967010 (E_RNA)
where:
Base-Base interactions energy: -893.156
where: short stacking energy: -380.751
Base-Backbone interact. energy: -1.383
local terms energy: -364.427251
where:
bonds (distance) C4'-P energy: -62.078
bonds (distance) P-C4' energy: -65.991
flat angles C4'-P-C4' energy: -72.996
flat angles P-C4'-P energy: -57.464
tors. eta vs tors. theta energy: -105.899
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: 3, replica: 9
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -1267.660236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.660236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.075996 (E_RNA)
where:
Base-Base interactions energy: -914.502
where: short stacking energy: -371.774
Base-Backbone interact. energy: 0.713
local terms energy: -354.287412
where:
bonds (distance) C4'-P energy: -49.408
bonds (distance) P-C4' energy: -70.622
flat angles C4'-P-C4' energy: -76.158
flat angles P-C4'-P energy: -55.036
tors. eta vs tors. theta energy: -103.064
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: 1
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -1171.191179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.191179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.034120 (E_RNA)
where:
Base-Base interactions energy: -824.441
where: short stacking energy: -342.523
Base-Backbone interact. energy: -1.098
local terms energy: -347.495130
where:
bonds (distance) C4'-P energy: -52.660
bonds (distance) P-C4' energy: -72.193
flat angles C4'-P-C4' energy: -72.181
flat angles P-C4'-P energy: -52.062
tors. eta vs tors. theta energy: -98.399
Dist. restrs. and SS energy: 1.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -1132.656905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.656905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.575856 (E_RNA)
where:
Base-Base interactions energy: -793.829
where: short stacking energy: -325.247
Base-Backbone interact. energy: 1.129
local terms energy: -340.875909
where:
bonds (distance) C4'-P energy: -61.456
bonds (distance) P-C4' energy: -58.596
flat angles C4'-P-C4' energy: -71.551
flat angles P-C4'-P energy: -50.477
tors. eta vs tors. theta energy: -98.797
Dist. restrs. and SS energy: 0.919 (S_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: 345
Temperature: 1.150000
Total energy: -1105.868380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.868380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.314782 (E_RNA)
where:
Base-Base interactions energy: -778.959
where: short stacking energy: -331.813
Base-Backbone interact. energy: -1.186
local terms energy: -327.169687
where:
bonds (distance) C4'-P energy: -59.418
bonds (distance) P-C4' energy: -55.352
flat angles C4'-P-C4' energy: -68.472
flat angles P-C4'-P energy: -52.407
tors. eta vs tors. theta energy: -91.521
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: 5
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -1078.283187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.283187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.495739 (E_RNA)
where:
Base-Base interactions energy: -763.663
where: short stacking energy: -321.060
Base-Backbone interact. energy: -0.554
local terms energy: -315.279537
where:
bonds (distance) C4'-P energy: -57.637
bonds (distance) P-C4' energy: -54.745
flat angles C4'-P-C4' energy: -60.482
flat angles P-C4'-P energy: -45.070
tors. eta vs tors. theta energy: -97.346
Dist. restrs. and SS energy: 1.213 (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: 4
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -1029.299342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.299342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.262836 (E_RNA)
where:
Base-Base interactions energy: -726.620
where: short stacking energy: -298.995
Base-Backbone interact. energy: 0.044
local terms energy: -304.686621
where:
bonds (distance) C4'-P energy: -58.401
bonds (distance) P-C4' energy: -52.632
flat angles C4'-P-C4' energy: -69.101
flat angles P-C4'-P energy: -43.273
tors. eta vs tors. theta energy: -81.279
Dist. restrs. and SS energy: 1.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -998.799371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.799371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.348346 (E_RNA)
where:
Base-Base interactions energy: -694.692
where: short stacking energy: -267.363
Base-Backbone interact. energy: 4.369
local terms energy: -310.025248
where:
bonds (distance) C4'-P energy: -62.046
bonds (distance) P-C4' energy: -67.729
flat angles C4'-P-C4' energy: -63.290
flat angles P-C4'-P energy: -44.493
tors. eta vs tors. theta energy: -72.467
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: 10, replica: 3
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -932.075022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.075022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.900804 (E_RNA)
where:
Base-Base interactions energy: -680.989
where: short stacking energy: -266.966
Base-Backbone interact. energy: 3.172
local terms energy: -256.084472
where:
bonds (distance) C4'-P energy: -47.332
bonds (distance) P-C4' energy: -45.397
flat angles C4'-P-C4' energy: -60.413
flat angles P-C4'-P energy: -33.214
tors. eta vs tors. theta energy: -69.729
Dist. restrs. and SS energy: 1.826 (S_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: 346
Temperature: 0.900000
Total energy: -1347.403932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.403932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.963328 (E_RNA)
where:
Base-Base interactions energy: -962.089
where: short stacking energy: -378.695
Base-Backbone interact. energy: -4.063
local terms energy: -381.811164
where:
bonds (distance) C4'-P energy: -69.281
bonds (distance) P-C4' energy: -64.729
flat angles C4'-P-C4' energy: -77.248
flat angles P-C4'-P energy: -61.646
tors. eta vs tors. theta energy: -108.907
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: 7
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -1247.376222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.376222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.387373 (E_RNA)
where:
Base-Base interactions energy: -886.349
where: short stacking energy: -366.150
Base-Backbone interact. energy: -1.183
local terms energy: -360.855557
where:
bonds (distance) C4'-P energy: -60.965
bonds (distance) P-C4' energy: -71.197
flat angles C4'-P-C4' energy: -74.990
flat angles P-C4'-P energy: -50.075
tors. eta vs tors. theta energy: -103.628
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -1256.547846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.547846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.969644 (E_RNA)
where:
Base-Base interactions energy: -900.329
where: short stacking energy: -361.315
Base-Backbone interact. energy: -0.651
local terms energy: -355.989937
where:
bonds (distance) C4'-P energy: -53.212
bonds (distance) P-C4' energy: -68.581
flat angles C4'-P-C4' energy: -75.994
flat angles P-C4'-P energy: -52.359
tors. eta vs tors. theta energy: -105.844
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -1146.772779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.772779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.046806 (E_RNA)
where:
Base-Base interactions energy: -793.047
where: short stacking energy: -339.724
Base-Backbone interact. energy: 1.079
local terms energy: -355.079343
where:
bonds (distance) C4'-P energy: -62.181
bonds (distance) P-C4' energy: -57.895
flat angles C4'-P-C4' energy: -79.662
flat angles P-C4'-P energy: -55.775
tors. eta vs tors. theta energy: -99.567
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: 6
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -1150.797877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.797877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.154708 (E_RNA)
where:
Base-Base interactions energy: -825.466
where: short stacking energy: -343.861
Base-Backbone interact. energy: -0.756
local terms energy: -325.932960
where:
bonds (distance) C4'-P energy: -57.638
bonds (distance) P-C4' energy: -50.880
flat angles C4'-P-C4' energy: -69.248
flat angles P-C4'-P energy: -57.269
tors. eta vs tors. theta energy: -90.898
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -1097.856601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.856601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.227818 (E_RNA)
where:
Base-Base interactions energy: -767.441
where: short stacking energy: -311.523
Base-Backbone interact. energy: -1.141
local terms energy: -330.645629
where:
bonds (distance) C4'-P energy: -70.256
bonds (distance) P-C4' energy: -64.253
flat angles C4'-P-C4' energy: -69.338
flat angles P-C4'-P energy: -41.801
tors. eta vs tors. theta energy: -84.997
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: 346
Temperature: 1.200000
Total energy: -1071.029346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.029346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.852780 (E_RNA)
where:
Base-Base interactions energy: -751.749
where: short stacking energy: -307.545
Base-Backbone interact. energy: -0.012
local terms energy: -320.091132
where:
bonds (distance) C4'-P energy: -53.004
bonds (distance) P-C4' energy: -57.018
flat angles C4'-P-C4' energy: -64.236
flat angles P-C4'-P energy: -54.961
tors. eta vs tors. theta energy: -90.872
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: 8, replica: 4
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -1005.454222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.454222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.897633 (E_RNA)
where:
Base-Base interactions energy: -723.652
where: short stacking energy: -287.337
Base-Backbone interact. energy: 7.194
local terms energy: -291.439103
where:
bonds (distance) C4'-P energy: -45.096
bonds (distance) P-C4' energy: -62.163
flat angles C4'-P-C4' energy: -61.741
flat angles P-C4'-P energy: -45.714
tors. eta vs tors. theta energy: -76.726
Dist. restrs. and SS energy: 2.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -964.232542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.232542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.037240 (E_RNA)
where:
Base-Base interactions energy: -676.702
where: short stacking energy: -278.234
Base-Backbone interact. energy: 1.989
local terms energy: -291.324989
where:
bonds (distance) C4'-P energy: -57.665
bonds (distance) P-C4' energy: -65.347
flat angles C4'-P-C4' energy: -56.103
flat angles P-C4'-P energy: -43.473
tors. eta vs tors. theta energy: -68.737
Dist. restrs. and SS energy: 1.805 (S_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: 346
Temperature: 1.350000
Total energy: -945.880347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.880347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.897279 (E_RNA)
where:
Base-Base interactions energy: -663.565
where: short stacking energy: -260.406
Base-Backbone interact. energy: 3.711
local terms energy: -287.043283
where:
bonds (distance) C4'-P energy: -55.720
bonds (distance) P-C4' energy: -58.989
flat angles C4'-P-C4' energy: -62.957
flat angles P-C4'-P energy: -44.574
tors. eta vs tors. theta energy: -64.804
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: 10
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1367.281128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1367.281128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1368.462645 (E_RNA)
where:
Base-Base interactions energy: -992.842
where: short stacking energy: -396.650
Base-Backbone interact. energy: -2.699
local terms energy: -372.920925
where:
bonds (distance) C4'-P energy: -75.428
bonds (distance) P-C4' energy: -56.097
flat angles C4'-P-C4' energy: -75.676
flat angles P-C4'-P energy: -55.817
tors. eta vs tors. theta energy: -109.903
Dist. restrs. and SS energy: 1.182 (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: 9
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -1280.480899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.480899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.094062 (E_RNA)
where:
Base-Base interactions energy: -894.981
where: short stacking energy: -353.572
Base-Backbone interact. energy: 0.565
local terms energy: -386.678695
where:
bonds (distance) C4'-P energy: -69.340
bonds (distance) P-C4' energy: -72.103
flat angles C4'-P-C4' energy: -81.255
flat angles P-C4'-P energy: -57.484
tors. eta vs tors. theta energy: -106.497
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: 3, replica: 7
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -1263.964783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.964783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.337707 (E_RNA)
where:
Base-Base interactions energy: -877.652
where: short stacking energy: -378.716
Base-Backbone interact. energy: -2.966
local terms energy: -383.719313
where:
bonds (distance) C4'-P energy: -68.496
bonds (distance) P-C4' energy: -63.209
flat angles C4'-P-C4' energy: -78.723
flat angles P-C4'-P energy: -62.687
tors. eta vs tors. theta energy: -110.605
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: 6
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -1142.415194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.415194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.407824 (E_RNA)
where:
Base-Base interactions energy: -810.852
where: short stacking energy: -344.373
Base-Backbone interact. energy: -1.662
local terms energy: -331.933110
where:
bonds (distance) C4'-P energy: -50.679
bonds (distance) P-C4' energy: -67.103
flat angles C4'-P-C4' energy: -69.505
flat angles P-C4'-P energy: -48.468
tors. eta vs tors. theta energy: -96.178
Dist. restrs. and SS energy: 1.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -1151.267704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.267704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.511861 (E_RNA)
where:
Base-Base interactions energy: -809.412
where: short stacking energy: -341.505
Base-Backbone interact. energy: -0.642
local terms energy: -342.457772
where:
bonds (distance) C4'-P energy: -67.034
bonds (distance) P-C4' energy: -61.268
flat angles C4'-P-C4' energy: -72.677
flat angles P-C4'-P energy: -34.654
tors. eta vs tors. theta energy: -106.825
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -1099.209531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.209531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.409591 (E_RNA)
where:
Base-Base interactions energy: -777.831
where: short stacking energy: -335.809
Base-Backbone interact. energy: 0.992
local terms energy: -323.570627
where:
bonds (distance) C4'-P energy: -53.979
bonds (distance) P-C4' energy: -61.651
flat angles C4'-P-C4' energy: -69.125
flat angles P-C4'-P energy: -44.238
tors. eta vs tors. theta energy: -94.578
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -1082.109359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.109359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.489754 (E_RNA)
where:
Base-Base interactions energy: -756.268
where: short stacking energy: -321.767
Base-Backbone interact. energy: 0.617
local terms energy: -327.838864
where:
bonds (distance) C4'-P energy: -58.305
bonds (distance) P-C4' energy: -58.616
flat angles C4'-P-C4' energy: -63.362
flat angles P-C4'-P energy: -58.008
tors. eta vs tors. theta energy: -89.548
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -994.784650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.784650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.310037 (E_RNA)
where:
Base-Base interactions energy: -676.741
where: short stacking energy: -286.590
Base-Backbone interact. energy: -0.220
local terms energy: -322.348474
where:
bonds (distance) C4'-P energy: -62.916
bonds (distance) P-C4' energy: -61.558
flat angles C4'-P-C4' energy: -67.900
flat angles P-C4'-P energy: -47.082
tors. eta vs tors. theta energy: -82.892
Dist. restrs. and SS energy: 4.525 (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: 2
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -967.764142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.764142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.023480 (E_RNA)
where:
Base-Base interactions energy: -695.794
where: short stacking energy: -283.777
Base-Backbone interact. energy: 12.181
local terms energy: -286.410315
where:
bonds (distance) C4'-P energy: -59.779
bonds (distance) P-C4' energy: -49.776
flat angles C4'-P-C4' energy: -61.667
flat angles P-C4'-P energy: -41.599
tors. eta vs tors. theta energy: -73.590
Dist. restrs. and SS energy: 2.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -949.854249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.854249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.233783 (E_RNA)
where:
Base-Base interactions energy: -675.640
where: short stacking energy: -272.441
Base-Backbone interact. energy: -2.214
local terms energy: -275.379571
where:
bonds (distance) C4'-P energy: -51.650
bonds (distance) P-C4' energy: -46.148
flat angles C4'-P-C4' energy: -60.516
flat angles P-C4'-P energy: -43.726
tors. eta vs tors. theta energy: -73.339
Dist. restrs. and SS energy: 3.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1336.120983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.120983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.114743 (E_RNA)
where:
Base-Base interactions energy: -962.445
where: short stacking energy: -393.830
Base-Backbone interact. energy: -3.092
local terms energy: -371.577634
where:
bonds (distance) C4'-P energy: -61.893
bonds (distance) P-C4' energy: -75.485
flat angles C4'-P-C4' energy: -77.224
flat angles P-C4'-P energy: -48.378
tors. eta vs tors. theta energy: -108.597
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: 9
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -1293.719324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.719324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.554533 (E_RNA)
where:
Base-Base interactions energy: -926.683
where: short stacking energy: -383.971
Base-Backbone interact. energy: 1.904
local terms energy: -369.775821
where:
bonds (distance) C4'-P energy: -71.022
bonds (distance) P-C4' energy: -62.877
flat angles C4'-P-C4' energy: -78.667
flat angles P-C4'-P energy: -46.962
tors. eta vs tors. theta energy: -110.248
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: 7
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -1241.646443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.646443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.609051 (E_RNA)
where:
Base-Base interactions energy: -882.546
where: short stacking energy: -373.021
Base-Backbone interact. energy: -1.034
local terms energy: -359.029224
where:
bonds (distance) C4'-P energy: -68.227
bonds (distance) P-C4' energy: -63.451
flat angles C4'-P-C4' energy: -73.332
flat angles P-C4'-P energy: -46.407
tors. eta vs tors. theta energy: -107.612
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: 4, replica: 6
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -1146.052260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.052260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.432163 (E_RNA)
where:
Base-Base interactions energy: -807.853
where: short stacking energy: -326.678
Base-Backbone interact. energy: -0.080
local terms energy: -339.499219
where:
bonds (distance) C4'-P energy: -70.527
bonds (distance) P-C4' energy: -60.883
flat angles C4'-P-C4' energy: -68.121
flat angles P-C4'-P energy: -48.816
tors. eta vs tors. theta energy: -91.152
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -1123.419953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.419953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.964369 (E_RNA)
where:
Base-Base interactions energy: -785.665
where: short stacking energy: -335.284
Base-Backbone interact. energy: -1.046
local terms energy: -337.253339
where:
bonds (distance) C4'-P energy: -56.093
bonds (distance) P-C4' energy: -64.913
flat angles C4'-P-C4' energy: -70.687
flat angles P-C4'-P energy: -54.800
tors. eta vs tors. theta energy: -90.760
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: 1
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -1095.161234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.161234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.604144 (E_RNA)
where:
Base-Base interactions energy: -769.227
where: short stacking energy: -316.909
Base-Backbone interact. energy: -0.853
local terms energy: -326.524285
where:
bonds (distance) C4'-P energy: -53.301
bonds (distance) P-C4' energy: -64.567
flat angles C4'-P-C4' energy: -62.779
flat angles P-C4'-P energy: -51.981
tors. eta vs tors. theta energy: -93.896
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -1010.943457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.943457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.165463 (E_RNA)
where:
Base-Base interactions energy: -720.683
where: short stacking energy: -287.195
Base-Backbone interact. energy: 0.303
local terms energy: -292.785772
where:
bonds (distance) C4'-P energy: -63.080
bonds (distance) P-C4' energy: -54.692
flat angles C4'-P-C4' energy: -58.528
flat angles P-C4'-P energy: -44.325
tors. eta vs tors. theta energy: -72.162
Dist. restrs. and SS energy: 2.222 (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: 8
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -1032.800478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.800478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.857978 (E_RNA)
where:
Base-Base interactions energy: -724.697
where: short stacking energy: -288.869
Base-Backbone interact. energy: -1.288
local terms energy: -308.872472
where:
bonds (distance) C4'-P energy: -52.614
bonds (distance) P-C4' energy: -55.914
flat angles C4'-P-C4' energy: -62.813
flat angles P-C4'-P energy: -51.417
tors. eta vs tors. theta energy: -86.115
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: 9, replica: 3
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -952.053471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.053471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.425402 (E_RNA)
where:
Base-Base interactions energy: -693.867
where: short stacking energy: -271.920
Base-Backbone interact. energy: 3.947
local terms energy: -264.039296
where:
bonds (distance) C4'-P energy: -49.866
bonds (distance) P-C4' energy: -55.598
flat angles C4'-P-C4' energy: -56.096
flat angles P-C4'-P energy: -42.080
tors. eta vs tors. theta energy: -60.401
Dist. restrs. and SS energy: 1.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -970.509152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.509152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.391720 (E_RNA)
where:
Base-Base interactions energy: -681.191
where: short stacking energy: -279.943
Base-Backbone interact. energy: 1.667
local terms energy: -291.868013
where:
bonds (distance) C4'-P energy: -57.031
bonds (distance) P-C4' energy: -50.298
flat angles C4'-P-C4' energy: -69.797
flat angles P-C4'-P energy: -39.255
tors. eta vs tors. theta energy: -75.487
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: 10
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1358.817833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.817833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.334230 (E_RNA)
where:
Base-Base interactions energy: -974.876
where: short stacking energy: -379.724
Base-Backbone interact. energy: -2.956
local terms energy: -381.501387
where:
bonds (distance) C4'-P energy: -63.410
bonds (distance) P-C4' energy: -70.960
flat angles C4'-P-C4' energy: -81.278
flat angles P-C4'-P energy: -50.778
tors. eta vs tors. theta energy: -115.076
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: 2, replica: 9
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -1263.918258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.918258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.257783 (E_RNA)
where:
Base-Base interactions energy: -909.651
where: short stacking energy: -360.737
Base-Backbone interact. energy: -0.319
local terms energy: -355.287922
where:
bonds (distance) C4'-P energy: -65.460
bonds (distance) P-C4' energy: -67.366
flat angles C4'-P-C4' energy: -71.654
flat angles P-C4'-P energy: -49.603
tors. eta vs tors. theta energy: -101.205
Dist. restrs. and SS energy: 1.340 (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: 349
Temperature: 1.000000
Total energy: -1232.542868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.542868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.740230 (E_RNA)
where:
Base-Base interactions energy: -887.341
where: short stacking energy: -361.096
Base-Backbone interact. energy: -0.478
local terms energy: -345.920803
where:
bonds (distance) C4'-P energy: -66.852
bonds (distance) P-C4' energy: -63.559
flat angles C4'-P-C4' energy: -72.562
flat angles P-C4'-P energy: -38.894
tors. eta vs tors. theta energy: -104.055
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -1150.624408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.624408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.293962 (E_RNA)
where:
Base-Base interactions energy: -800.546
where: short stacking energy: -337.954
Base-Backbone interact. energy: -1.375
local terms energy: -349.372945
where:
bonds (distance) C4'-P energy: -71.155
bonds (distance) P-C4' energy: -66.177
flat angles C4'-P-C4' energy: -73.468
flat angles P-C4'-P energy: -44.934
tors. eta vs tors. theta energy: -93.639
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -1136.478160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.478160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.168878 (E_RNA)
where:
Base-Base interactions energy: -810.961
where: short stacking energy: -345.236
Base-Backbone interact. energy: -0.872
local terms energy: -326.336344
where:
bonds (distance) C4'-P energy: -46.833
bonds (distance) P-C4' energy: -53.852
flat angles C4'-P-C4' energy: -75.282
flat angles P-C4'-P energy: -52.001
tors. eta vs tors. theta energy: -98.368
Dist. restrs. and SS energy: 1.691 (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: 1
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -1107.298468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.298468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.177164 (E_RNA)
where:
Base-Base interactions energy: -793.969
where: short stacking energy: -335.266
Base-Backbone interact. energy: -0.957
local terms energy: -313.251208
where:
bonds (distance) C4'-P energy: -55.164
bonds (distance) P-C4' energy: -55.083
flat angles C4'-P-C4' energy: -67.640
flat angles P-C4'-P energy: -38.294
tors. eta vs tors. theta energy: -97.070
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -1002.755744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.755744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.010727 (E_RNA)
where:
Base-Base interactions energy: -697.385
where: short stacking energy: -292.331
Base-Backbone interact. energy: -0.093
local terms energy: -307.532933
where:
bonds (distance) C4'-P energy: -62.605
bonds (distance) P-C4' energy: -63.639
flat angles C4'-P-C4' energy: -72.813
flat angles P-C4'-P energy: -29.303
tors. eta vs tors. theta energy: -79.173
Dist. restrs. and SS energy: 2.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -1017.173682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.173682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.738409 (E_RNA)
where:
Base-Base interactions energy: -709.381
where: short stacking energy: -290.418
Base-Backbone interact. energy: 0.484
local terms energy: -309.841666
where:
bonds (distance) C4'-P energy: -57.167
bonds (distance) P-C4' energy: -62.536
flat angles C4'-P-C4' energy: -70.772
flat angles P-C4'-P energy: -42.504
tors. eta vs tors. theta energy: -76.862
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: 9, replica: 3
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -927.644731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.644731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.271068 (E_RNA)
where:
Base-Base interactions energy: -656.031
where: short stacking energy: -248.279
Base-Backbone interact. energy: -1.228
local terms energy: -272.011836
where:
bonds (distance) C4'-P energy: -51.435
bonds (distance) P-C4' energy: -50.771
flat angles C4'-P-C4' energy: -64.251
flat angles P-C4'-P energy: -41.163
tors. eta vs tors. theta energy: -64.391
Dist. restrs. and SS energy: 1.626 (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: 2
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -932.274265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.274265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.572408 (E_RNA)
where:
Base-Base interactions energy: -660.606
where: short stacking energy: -264.733
Base-Backbone interact. energy: -1.327
local terms energy: -271.639420
where:
bonds (distance) C4'-P energy: -58.995
bonds (distance) P-C4' energy: -53.696
flat angles C4'-P-C4' energy: -58.191
flat angles P-C4'-P energy: -32.497
tors. eta vs tors. theta energy: -68.260
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: 1, replica: 10
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -1345.867489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.867489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.962880 (E_RNA)
where:
Base-Base interactions energy: -967.756
where: short stacking energy: -383.151
Base-Backbone interact. energy: -3.336
local terms energy: -375.870975
where:
bonds (distance) C4'-P energy: -60.550
bonds (distance) P-C4' energy: -65.000
flat angles C4'-P-C4' energy: -81.721
flat angles P-C4'-P energy: -51.552
tors. eta vs tors. theta energy: -117.047
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: 2, replica: 9
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -1301.379267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.379267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.104665 (E_RNA)
where:
Base-Base interactions energy: -924.237
where: short stacking energy: -377.184
Base-Backbone interact. energy: -1.695
local terms energy: -376.172842
where:
bonds (distance) C4'-P energy: -69.967
bonds (distance) P-C4' energy: -65.483
flat angles C4'-P-C4' energy: -77.909
flat angles P-C4'-P energy: -57.457
tors. eta vs tors. theta energy: -105.356
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: 7
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -1233.749995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.749995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.216899 (E_RNA)
where:
Base-Base interactions energy: -876.621
where: short stacking energy: -357.205
Base-Backbone interact. energy: 0.546
local terms energy: -358.142121
where:
bonds (distance) C4'-P energy: -70.669
bonds (distance) P-C4' energy: -70.223
flat angles C4'-P-C4' energy: -65.529
flat angles P-C4'-P energy: -50.505
tors. eta vs tors. theta energy: -101.217
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: 4, replica: 5
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -1155.462757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.462757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.839796 (E_RNA)
where:
Base-Base interactions energy: -800.593
where: short stacking energy: -346.286
Base-Backbone interact. energy: -1.672
local terms energy: -354.574411
where:
bonds (distance) C4'-P energy: -72.279
bonds (distance) P-C4' energy: -57.899
flat angles C4'-P-C4' energy: -77.309
flat angles P-C4'-P energy: -49.483
tors. eta vs tors. theta energy: -97.605
Dist. restrs. and SS energy: 1.377 (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: 6
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -1141.929092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.929092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.291523 (E_RNA)
where:
Base-Base interactions energy: -812.728
where: short stacking energy: -342.350
Base-Backbone interact. energy: 0.040
local terms energy: -330.603451
where:
bonds (distance) C4'-P energy: -54.366
bonds (distance) P-C4' energy: -65.220
flat angles C4'-P-C4' energy: -71.249
flat angles P-C4'-P energy: -46.558
tors. eta vs tors. theta energy: -93.210
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: 6, replica: 1
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -1122.076592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.076592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.791192 (E_RNA)
where:
Base-Base interactions energy: -780.751
where: short stacking energy: -342.141
Base-Backbone interact. energy: -0.522
local terms energy: -341.518745
where:
bonds (distance) C4'-P energy: -67.762
bonds (distance) P-C4' energy: -63.541
flat angles C4'-P-C4' energy: -71.888
flat angles P-C4'-P energy: -42.393
tors. eta vs tors. theta energy: -95.934
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: 7, replica: 8
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -1049.852456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.852456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.688533 (E_RNA)
where:
Base-Base interactions energy: -726.808
where: short stacking energy: -289.864
Base-Backbone interact. energy: -0.946
local terms energy: -322.934109
where:
bonds (distance) C4'-P energy: -65.242
bonds (distance) P-C4' energy: -72.542
flat angles C4'-P-C4' energy: -65.520
flat angles P-C4'-P energy: -47.646
tors. eta vs tors. theta energy: -71.984
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: 8, replica: 4
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -1016.367921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.367921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.285592 (E_RNA)
where:
Base-Base interactions energy: -735.861
where: short stacking energy: -296.865
Base-Backbone interact. energy: -2.062
local terms energy: -280.362578
where:
bonds (distance) C4'-P energy: -57.520
bonds (distance) P-C4' energy: -45.237
flat angles C4'-P-C4' energy: -64.998
flat angles P-C4'-P energy: -38.561
tors. eta vs tors. theta energy: -74.047
Dist. restrs. and SS energy: 1.918 (S_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: 350
Temperature: 1.300000
Total energy: -951.638816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.638816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.172193 (E_RNA)
where:
Base-Base interactions energy: -679.653
where: short stacking energy: -273.734
Base-Backbone interact. energy: -0.989
local terms energy: -271.529793
where:
bonds (distance) C4'-P energy: -63.237
bonds (distance) P-C4' energy: -43.596
flat angles C4'-P-C4' energy: -65.949
flat angles P-C4'-P energy: -28.854
tors. eta vs tors. theta energy: -69.893
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: 2
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -941.127304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.127304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.129181 (E_RNA)
where:
Base-Base interactions energy: -679.566
where: short stacking energy: -278.755
Base-Backbone interact. energy: 0.648
local terms energy: -265.211210
where:
bonds (distance) C4'-P energy: -49.187
bonds (distance) P-C4' energy: -49.477
flat angles C4'-P-C4' energy: -63.310
flat angles P-C4'-P energy: -32.044
tors. eta vs tors. theta energy: -71.192
Dist. restrs. and SS energy: 3.002 (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: 351
Temperature: 0.900000
Total energy: -1364.633575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.633575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.046567 (E_RNA)
where:
Base-Base interactions energy: -979.352
where: short stacking energy: -386.468
Base-Backbone interact. energy: -1.624
local terms energy: -385.070518
where:
bonds (distance) C4'-P energy: -57.934
bonds (distance) P-C4' energy: -70.244
flat angles C4'-P-C4' energy: -86.301
flat angles P-C4'-P energy: -55.200
tors. eta vs tors. theta energy: -115.390
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -1293.861200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.861200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.394259 (E_RNA)
where:
Base-Base interactions energy: -922.328
where: short stacking energy: -366.657
Base-Backbone interact. energy: -1.681
local terms energy: -370.385317
where:
bonds (distance) C4'-P energy: -62.575
bonds (distance) P-C4' energy: -65.051
flat angles C4'-P-C4' energy: -81.312
flat angles P-C4'-P energy: -58.009
tors. eta vs tors. theta energy: -103.438
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: 3, replica: 7
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -1227.972803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.972803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.455221 (E_RNA)
where:
Base-Base interactions energy: -857.442
where: short stacking energy: -364.570
Base-Backbone interact. energy: -0.962
local terms energy: -370.051296
where:
bonds (distance) C4'-P energy: -60.984
bonds (distance) P-C4' energy: -66.224
flat angles C4'-P-C4' energy: -75.444
flat angles P-C4'-P energy: -59.692
tors. eta vs tors. theta energy: -107.707
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -1165.848181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.848181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.068858 (E_RNA)
where:
Base-Base interactions energy: -820.864
where: short stacking energy: -354.224
Base-Backbone interact. energy: -0.670
local terms energy: -345.534356
where:
bonds (distance) C4'-P energy: -57.694
bonds (distance) P-C4' energy: -61.653
flat angles C4'-P-C4' energy: -73.543
flat angles P-C4'-P energy: -48.336
tors. eta vs tors. theta energy: -104.309
Dist. restrs. and SS energy: 1.221 (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: 351
Temperature: 1.100000
Total energy: -1126.609473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.609473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.904856 (E_RNA)
where:
Base-Base interactions energy: -794.987
where: short stacking energy: -342.106
Base-Backbone interact. energy: 0.435
local terms energy: -333.353023
where:
bonds (distance) C4'-P energy: -61.611
bonds (distance) P-C4' energy: -56.916
flat angles C4'-P-C4' energy: -70.581
flat angles P-C4'-P energy: -45.950
tors. eta vs tors. theta energy: -98.295
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: 6, replica: 8
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -1075.339927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.339927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.289432 (E_RNA)
where:
Base-Base interactions energy: -760.629
where: short stacking energy: -314.166
Base-Backbone interact. energy: -0.160
local terms energy: -315.500981
where:
bonds (distance) C4'-P energy: -57.196
bonds (distance) P-C4' energy: -70.511
flat angles C4'-P-C4' energy: -57.197
flat angles P-C4'-P energy: -36.567
tors. eta vs tors. theta energy: -94.030
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -1095.495446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.495446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.429145 (E_RNA)
where:
Base-Base interactions energy: -773.441
where: short stacking energy: -315.348
Base-Backbone interact. energy: -0.139
local terms energy: -322.849456
where:
bonds (distance) C4'-P energy: -50.304
bonds (distance) P-C4' energy: -61.028
flat angles C4'-P-C4' energy: -73.573
flat angles P-C4'-P energy: -49.000
tors. eta vs tors. theta energy: -88.944
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: 8, replica: 4
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -1000.296481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.296481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.732409 (E_RNA)
where:
Base-Base interactions energy: -687.277
where: short stacking energy: -296.119
Base-Backbone interact. energy: 0.376
local terms energy: -316.830730
where:
bonds (distance) C4'-P energy: -49.819
bonds (distance) P-C4' energy: -66.100
flat angles C4'-P-C4' energy: -76.617
flat angles P-C4'-P energy: -42.961
tors. eta vs tors. theta energy: -81.334
Dist. restrs. and SS energy: 3.436 (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: 3
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -968.880012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.880012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.198252 (E_RNA)
where:
Base-Base interactions energy: -672.600
where: short stacking energy: -270.323
Base-Backbone interact. energy: -0.674
local terms energy: -297.924639
where:
bonds (distance) C4'-P energy: -44.513
bonds (distance) P-C4' energy: -68.003
flat angles C4'-P-C4' energy: -66.500
flat angles P-C4'-P energy: -44.916
tors. eta vs tors. theta energy: -73.992
Dist. restrs. and SS energy: 2.318 (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: 351
Temperature: 1.350000
Total energy: -937.162559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.162559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.008890 (E_RNA)
where:
Base-Base interactions energy: -689.403
where: short stacking energy: -261.445
Base-Backbone interact. energy: 1.183
local terms energy: -249.789598
where:
bonds (distance) C4'-P energy: -37.798
bonds (distance) P-C4' energy: -48.091
flat angles C4'-P-C4' energy: -53.214
flat angles P-C4'-P energy: -46.193
tors. eta vs tors. theta energy: -64.494
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1353.177284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.177284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.720513 (E_RNA)
where:
Base-Base interactions energy: -972.239
where: short stacking energy: -379.549
Base-Backbone interact. energy: -3.560
local terms energy: -377.921657
where:
bonds (distance) C4'-P energy: -75.237
bonds (distance) P-C4' energy: -58.638
flat angles C4'-P-C4' energy: -83.180
flat angles P-C4'-P energy: -50.107
tors. eta vs tors. theta energy: -110.759
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -1297.735676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.735676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.996002 (E_RNA)
where:
Base-Base interactions energy: -932.219
where: short stacking energy: -373.492
Base-Backbone interact. energy: -1.080
local terms energy: -365.697002
where:
bonds (distance) C4'-P energy: -61.508
bonds (distance) P-C4' energy: -68.452
flat angles C4'-P-C4' energy: -76.437
flat angles P-C4'-P energy: -55.934
tors. eta vs tors. theta energy: -103.366
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: 3, replica: 6
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -1192.073870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.073870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.594143 (E_RNA)
where:
Base-Base interactions energy: -837.036
where: short stacking energy: -367.804
Base-Backbone interact. energy: 0.071
local terms energy: -355.629265
where:
bonds (distance) C4'-P energy: -57.248
bonds (distance) P-C4' energy: -71.735
flat angles C4'-P-C4' energy: -75.369
flat angles P-C4'-P energy: -49.625
tors. eta vs tors. theta energy: -101.652
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: 7
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -1184.364531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.364531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.540876 (E_RNA)
where:
Base-Base interactions energy: -836.437
where: short stacking energy: -343.958
Base-Backbone interact. energy: 1.041
local terms energy: -351.144639
where:
bonds (distance) C4'-P energy: -65.718
bonds (distance) P-C4' energy: -60.719
flat angles C4'-P-C4' energy: -71.436
flat angles P-C4'-P energy: -52.803
tors. eta vs tors. theta energy: -100.470
Dist. restrs. and SS energy: 2.176 (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: 8
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -1113.648406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.648406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.272798 (E_RNA)
where:
Base-Base interactions energy: -777.587
where: short stacking energy: -330.346
Base-Backbone interact. energy: 0.506
local terms energy: -338.191469
where:
bonds (distance) C4'-P energy: -51.556
bonds (distance) P-C4' energy: -60.191
flat angles C4'-P-C4' energy: -75.610
flat angles P-C4'-P energy: -58.393
tors. eta vs tors. theta energy: -92.441
Dist. restrs. and SS energy: 1.624 (S_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: 352
Temperature: 1.150000
Total energy: -1090.831776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.831776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.166322 (E_RNA)
where:
Base-Base interactions energy: -755.303
where: short stacking energy: -310.766
Base-Backbone interact. energy: -2.138
local terms energy: -335.150623
where:
bonds (distance) C4'-P energy: -58.814
bonds (distance) P-C4' energy: -61.707
flat angles C4'-P-C4' energy: -71.915
flat angles P-C4'-P energy: -54.989
tors. eta vs tors. theta energy: -87.726
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -1072.724881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.724881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.575316 (E_RNA)
where:
Base-Base interactions energy: -737.847
where: short stacking energy: -308.267
Base-Backbone interact. energy: -0.691
local terms energy: -335.036448
where:
bonds (distance) C4'-P energy: -62.086
bonds (distance) P-C4' energy: -64.286
flat angles C4'-P-C4' energy: -65.654
flat angles P-C4'-P energy: -52.074
tors. eta vs tors. theta energy: -90.937
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: 8, replica: 4
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -1004.982621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.982621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.313633 (E_RNA)
where:
Base-Base interactions energy: -715.780
where: short stacking energy: -288.024
Base-Backbone interact. energy: 0.709
local terms energy: -292.242066
where:
bonds (distance) C4'-P energy: -65.281
bonds (distance) P-C4' energy: -54.270
flat angles C4'-P-C4' energy: -60.048
flat angles P-C4'-P energy: -33.313
tors. eta vs tors. theta energy: -79.329
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: 9, replica: 3
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -964.885943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.885943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.781713 (E_RNA)
where:
Base-Base interactions energy: -675.345
where: short stacking energy: -276.982
Base-Backbone interact. energy: -0.411
local terms energy: -290.093568
where:
bonds (distance) C4'-P energy: -53.440
bonds (distance) P-C4' energy: -54.259
flat angles C4'-P-C4' energy: -63.077
flat angles P-C4'-P energy: -44.971
tors. eta vs tors. theta energy: -74.347
Dist. restrs. and SS energy: 0.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -948.187899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.187899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.822883 (E_RNA)
where:
Base-Base interactions energy: -674.930
where: short stacking energy: -272.078
Base-Backbone interact. energy: -0.145
local terms energy: -273.747592
where:
bonds (distance) C4'-P energy: -45.216
bonds (distance) P-C4' energy: -56.696
flat angles C4'-P-C4' energy: -59.531
flat angles P-C4'-P energy: -39.066
tors. eta vs tors. theta energy: -73.240
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: 1, replica: 10
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -1358.901364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.901364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.320483 (E_RNA)
where:
Base-Base interactions energy: -960.586
where: short stacking energy: -384.993
Base-Backbone interact. energy: -3.061
local terms energy: -395.673619
where:
bonds (distance) C4'-P energy: -70.925
bonds (distance) P-C4' energy: -77.028
flat angles C4'-P-C4' energy: -82.373
flat angles P-C4'-P energy: -49.812
tors. eta vs tors. theta energy: -115.535
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: 9
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -1290.303472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.303472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.469034 (E_RNA)
where:
Base-Base interactions energy: -918.833
where: short stacking energy: -375.439
Base-Backbone interact. energy: -0.517
local terms energy: -372.118417
where:
bonds (distance) C4'-P energy: -64.582
bonds (distance) P-C4' energy: -73.979
flat angles C4'-P-C4' energy: -75.627
flat angles P-C4'-P energy: -49.760
tors. eta vs tors. theta energy: -108.169
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -1229.297232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.297232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.044242 (E_RNA)
where:
Base-Base interactions energy: -858.475
where: short stacking energy: -368.357
Base-Backbone interact. energy: -0.439
local terms energy: -371.129872
where:
bonds (distance) C4'-P energy: -68.246
bonds (distance) P-C4' energy: -68.847
flat angles C4'-P-C4' energy: -79.230
flat angles P-C4'-P energy: -46.989
tors. eta vs tors. theta energy: -107.818
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: 4, replica: 7
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -1191.153688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.153688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.612836 (E_RNA)
where:
Base-Base interactions energy: -840.432
where: short stacking energy: -344.572
Base-Backbone interact. energy: -0.161
local terms energy: -351.019492
where:
bonds (distance) C4'-P energy: -67.535
bonds (distance) P-C4' energy: -70.700
flat angles C4'-P-C4' energy: -68.660
flat angles P-C4'-P energy: -48.459
tors. eta vs tors. theta energy: -95.666
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: 5, replica: 8
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -1108.628920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.628920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.695448 (E_RNA)
where:
Base-Base interactions energy: -790.237
where: short stacking energy: -344.122
Base-Backbone interact. energy: -0.196
local terms energy: -319.262121
where:
bonds (distance) C4'-P energy: -58.003
bonds (distance) P-C4' energy: -51.350
flat angles C4'-P-C4' energy: -69.076
flat angles P-C4'-P energy: -54.195
tors. eta vs tors. theta energy: -86.638
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: 5
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -1111.742007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.742007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.018551 (E_RNA)
where:
Base-Base interactions energy: -797.993
where: short stacking energy: -327.453
Base-Backbone interact. energy: 0.587
local terms energy: -315.612771
where:
bonds (distance) C4'-P energy: -50.234
bonds (distance) P-C4' energy: -62.079
flat angles C4'-P-C4' energy: -70.469
flat angles P-C4'-P energy: -52.214
tors. eta vs tors. theta energy: -80.617
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: 7, replica: 1
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -1066.806383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.806383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.127435 (E_RNA)
where:
Base-Base interactions energy: -742.750
where: short stacking energy: -328.988
Base-Backbone interact. energy: 1.155
local terms energy: -327.532450
where:
bonds (distance) C4'-P energy: -59.768
bonds (distance) P-C4' energy: -61.188
flat angles C4'-P-C4' energy: -68.586
flat angles P-C4'-P energy: -44.908
tors. eta vs tors. theta energy: -93.083
Dist. restrs. and SS energy: 2.321 (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: 3
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -990.682195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.682195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.709756 (E_RNA)
where:
Base-Base interactions energy: -696.452
where: short stacking energy: -295.176
Base-Backbone interact. energy: 0.494
local terms energy: -296.751979
where:
bonds (distance) C4'-P energy: -52.992
bonds (distance) P-C4' energy: -61.966
flat angles C4'-P-C4' energy: -60.984
flat angles P-C4'-P energy: -43.533
tors. eta vs tors. theta energy: -77.277
Dist. restrs. and SS energy: 2.028 (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: 4
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -997.083802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.083802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.556283 (E_RNA)
where:
Base-Base interactions energy: -730.401
where: short stacking energy: -291.469
Base-Backbone interact. energy: 1.379
local terms energy: -269.534398
where:
bonds (distance) C4'-P energy: -53.439
bonds (distance) P-C4' energy: -46.681
flat angles C4'-P-C4' energy: -58.571
flat angles P-C4'-P energy: -35.824
tors. eta vs tors. theta energy: -75.020
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -923.755267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.755267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.781421 (E_RNA)
where:
Base-Base interactions energy: -668.061
where: short stacking energy: -270.871
Base-Backbone interact. energy: 0.853
local terms energy: -257.573289
where:
bonds (distance) C4'-P energy: -36.994
bonds (distance) P-C4' energy: -52.111
flat angles C4'-P-C4' energy: -64.410
flat angles P-C4'-P energy: -38.906
tors. eta vs tors. theta energy: -65.152
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: 354
Temperature: 0.900000
Total energy: -1358.274812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.274812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.780826 (E_RNA)
where:
Base-Base interactions energy: -974.434
where: short stacking energy: -399.982
Base-Backbone interact. energy: -1.650
local terms energy: -382.696435
where:
bonds (distance) C4'-P energy: -57.980
bonds (distance) P-C4' energy: -70.084
flat angles C4'-P-C4' energy: -80.827
flat angles P-C4'-P energy: -55.937
tors. eta vs tors. theta energy: -117.869
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: 9
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -1282.003794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.003794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.577608 (E_RNA)
where:
Base-Base interactions energy: -920.474
where: short stacking energy: -377.719
Base-Backbone interact. energy: 0.653
local terms energy: -362.756687
where:
bonds (distance) C4'-P energy: -69.017
bonds (distance) P-C4' energy: -61.595
flat angles C4'-P-C4' energy: -79.527
flat angles P-C4'-P energy: -47.707
tors. eta vs tors. theta energy: -104.910
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -1211.949721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.949721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.182691 (E_RNA)
where:
Base-Base interactions energy: -857.194
where: short stacking energy: -361.019
Base-Backbone interact. energy: -0.564
local terms energy: -355.424426
where:
bonds (distance) C4'-P energy: -68.972
bonds (distance) P-C4' energy: -62.347
flat angles C4'-P-C4' energy: -77.563
flat angles P-C4'-P energy: -41.933
tors. eta vs tors. theta energy: -104.609
Dist. restrs. and SS energy: 1.233 (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: 6
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -1185.296734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.296734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.333936 (E_RNA)
where:
Base-Base interactions energy: -840.182
where: short stacking energy: -372.269
Base-Backbone interact. energy: -0.255
local terms energy: -345.896676
where:
bonds (distance) C4'-P energy: -48.481
bonds (distance) P-C4' energy: -54.135
flat angles C4'-P-C4' energy: -79.172
flat angles P-C4'-P energy: -57.994
tors. eta vs tors. theta energy: -106.115
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -1095.376743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.376743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.493022 (E_RNA)
where:
Base-Base interactions energy: -766.494
where: short stacking energy: -335.240
Base-Backbone interact. energy: -1.215
local terms energy: -329.784064
where:
bonds (distance) C4'-P energy: -69.121
bonds (distance) P-C4' energy: -65.242
flat angles C4'-P-C4' energy: -67.562
flat angles P-C4'-P energy: -44.317
tors. eta vs tors. theta energy: -83.542
Dist. restrs. and SS energy: 2.116 (S_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: 354
Temperature: 1.150000
Total energy: -1110.459091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.459091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.386983 (E_RNA)
where:
Base-Base interactions energy: -769.661
where: short stacking energy: -319.683
Base-Backbone interact. energy: -1.681
local terms energy: -340.045354
where:
bonds (distance) C4'-P energy: -61.009
bonds (distance) P-C4' energy: -57.756
flat angles C4'-P-C4' energy: -77.591
flat angles P-C4'-P energy: -53.178
tors. eta vs tors. theta energy: -90.511
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -1085.818916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.818916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.823242 (E_RNA)
where:
Base-Base interactions energy: -756.470
where: short stacking energy: -302.505
Base-Backbone interact. energy: -0.859
local terms energy: -329.495171
where:
bonds (distance) C4'-P energy: -62.569
bonds (distance) P-C4' energy: -60.779
flat angles C4'-P-C4' energy: -74.601
flat angles P-C4'-P energy: -46.884
tors. eta vs tors. theta energy: -84.661
Dist. restrs. and SS energy: 1.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -987.357432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.357432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.199788 (E_RNA)
where:
Base-Base interactions energy: -718.933
where: short stacking energy: -302.689
Base-Backbone interact. energy: 8.692
local terms energy: -278.958526
where:
bonds (distance) C4'-P energy: -52.444
bonds (distance) P-C4' energy: -56.402
flat angles C4'-P-C4' energy: -57.536
flat angles P-C4'-P energy: -35.635
tors. eta vs tors. theta energy: -76.941
Dist. restrs. and SS energy: 1.842 (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: 2
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -953.917239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.917239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.838605 (E_RNA)
where:
Base-Base interactions energy: -679.374
where: short stacking energy: -271.011
Base-Backbone interact. energy: -1.104
local terms energy: -277.360504
where:
bonds (distance) C4'-P energy: -52.167
bonds (distance) P-C4' energy: -54.202
flat angles C4'-P-C4' energy: -56.397
flat angles P-C4'-P energy: -43.086
tors. eta vs tors. theta energy: -71.508
Dist. restrs. and SS energy: 3.921 (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: 4
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -930.650379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.650379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.383933 (E_RNA)
where:
Base-Base interactions energy: -657.468
where: short stacking energy: -266.896
Base-Backbone interact. energy: 1.100
local terms energy: -279.016499
where:
bonds (distance) C4'-P energy: -51.023
bonds (distance) P-C4' energy: -49.119
flat angles C4'-P-C4' energy: -61.132
flat angles P-C4'-P energy: -45.368
tors. eta vs tors. theta energy: -72.375
Dist. restrs. and SS energy: 4.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -1350.101568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.101568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.238043 (E_RNA)
where:
Base-Base interactions energy: -964.458
where: short stacking energy: -371.702
Base-Backbone interact. energy: -5.105
local terms energy: -380.675327
where:
bonds (distance) C4'-P energy: -65.342
bonds (distance) P-C4' energy: -61.195
flat angles C4'-P-C4' energy: -79.076
flat angles P-C4'-P energy: -57.445
tors. eta vs tors. theta energy: -117.617
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -1271.214238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.214238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.519900 (E_RNA)
where:
Base-Base interactions energy: -899.693
where: short stacking energy: -363.248
Base-Backbone interact. energy: -1.807
local terms energy: -370.019323
where:
bonds (distance) C4'-P energy: -70.261
bonds (distance) P-C4' energy: -67.549
flat angles C4'-P-C4' energy: -77.751
flat angles P-C4'-P energy: -52.659
tors. eta vs tors. theta energy: -101.799
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: 7
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -1226.244152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.244152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.765467 (E_RNA)
where:
Base-Base interactions energy: -883.562
where: short stacking energy: -367.436
Base-Backbone interact. energy: 0.793
local terms energy: -343.997112
where:
bonds (distance) C4'-P energy: -52.029
bonds (distance) P-C4' energy: -62.787
flat angles C4'-P-C4' energy: -72.040
flat angles P-C4'-P energy: -53.057
tors. eta vs tors. theta energy: -104.084
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: 6
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -1174.722209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.722209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.231804 (E_RNA)
where:
Base-Base interactions energy: -822.713
where: short stacking energy: -352.935
Base-Backbone interact. energy: -0.270
local terms energy: -352.249679
where:
bonds (distance) C4'-P energy: -75.633
bonds (distance) P-C4' energy: -57.735
flat angles C4'-P-C4' energy: -69.626
flat angles P-C4'-P energy: -47.823
tors. eta vs tors. theta energy: -101.432
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: 355
Temperature: 1.100000
Total energy: -1089.280124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.280124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.823961 (E_RNA)
where:
Base-Base interactions energy: -773.644
where: short stacking energy: -307.269
Base-Backbone interact. energy: -1.840
local terms energy: -314.340544
where:
bonds (distance) C4'-P energy: -55.842
bonds (distance) P-C4' energy: -62.439
flat angles C4'-P-C4' energy: -63.109
flat angles P-C4'-P energy: -50.668
tors. eta vs tors. theta energy: -82.283
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: 1
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -1124.744792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.744792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.978133 (E_RNA)
where:
Base-Base interactions energy: -797.417
where: short stacking energy: -332.824
Base-Backbone interact. energy: -0.619
local terms energy: -327.942695
where:
bonds (distance) C4'-P energy: -50.504
bonds (distance) P-C4' energy: -67.517
flat angles C4'-P-C4' energy: -70.589
flat angles P-C4'-P energy: -49.395
tors. eta vs tors. theta energy: -89.938
Dist. restrs. and SS energy: 1.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -1068.933425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.933425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.017312 (E_RNA)
where:
Base-Base interactions energy: -748.366
where: short stacking energy: -324.127
Base-Backbone interact. energy: -3.965
local terms energy: -318.685952
where:
bonds (distance) C4'-P energy: -53.613
bonds (distance) P-C4' energy: -61.987
flat angles C4'-P-C4' energy: -59.067
flat angles P-C4'-P energy: -55.265
tors. eta vs tors. theta energy: -88.754
Dist. restrs. and SS energy: 2.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -989.050026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.050026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.714778 (E_RNA)
where:
Base-Base interactions energy: -682.325
where: short stacking energy: -276.180
Base-Backbone interact. energy: 0.035
local terms energy: -308.424961
where:
bonds (distance) C4'-P energy: -57.319
bonds (distance) P-C4' energy: -66.066
flat angles C4'-P-C4' energy: -60.383
flat angles P-C4'-P energy: -46.562
tors. eta vs tors. theta energy: -78.096
Dist. restrs. and SS energy: 1.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -941.902790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.902790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.715497 (E_RNA)
where:
Base-Base interactions energy: -676.963
where: short stacking energy: -274.236
Base-Backbone interact. energy: -0.600
local terms energy: -265.152085
where:
bonds (distance) C4'-P energy: -46.142
bonds (distance) P-C4' energy: -52.737
flat angles C4'-P-C4' energy: -73.337
flat angles P-C4'-P energy: -31.002
tors. eta vs tors. theta energy: -61.933
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: 4
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -938.862420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.862420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.095902 (E_RNA)
where:
Base-Base interactions energy: -661.378
where: short stacking energy: -260.322
Base-Backbone interact. energy: -0.059
local terms energy: -281.659442
where:
bonds (distance) C4'-P energy: -50.028
bonds (distance) P-C4' energy: -63.058
flat angles C4'-P-C4' energy: -71.678
flat angles P-C4'-P energy: -25.614
tors. eta vs tors. theta energy: -71.281
Dist. restrs. and SS energy: 4.233 (S_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: 356
Temperature: 0.900000
Total energy: -1344.771657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.771657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.519449 (E_RNA)
where:
Base-Base interactions energy: -942.235
where: short stacking energy: -368.810
Base-Backbone interact. energy: -4.665
local terms energy: -398.619121
where:
bonds (distance) C4'-P energy: -70.220
bonds (distance) P-C4' energy: -76.444
flat angles C4'-P-C4' energy: -80.789
flat angles P-C4'-P energy: -56.423
tors. eta vs tors. theta energy: -114.743
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: 2, replica: 9
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -1279.862594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.862594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.118110 (E_RNA)
where:
Base-Base interactions energy: -902.752
where: short stacking energy: -365.196
Base-Backbone interact. energy: -2.041
local terms energy: -376.325176
where:
bonds (distance) C4'-P energy: -66.016
bonds (distance) P-C4' energy: -60.052
flat angles C4'-P-C4' energy: -79.437
flat angles P-C4'-P energy: -57.224
tors. eta vs tors. theta energy: -113.596
Dist. restrs. and SS energy: 1.256 (S_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: 356
Temperature: 1.000000
Total energy: -1232.585000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.585000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.261948 (E_RNA)
where:
Base-Base interactions energy: -868.701
where: short stacking energy: -368.419
Base-Backbone interact. energy: -0.608
local terms energy: -363.952882
where:
bonds (distance) C4'-P energy: -65.258
bonds (distance) P-C4' energy: -70.929
flat angles C4'-P-C4' energy: -75.196
flat angles P-C4'-P energy: -51.187
tors. eta vs tors. theta energy: -101.382
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: 6
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -1193.368503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.368503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.093915 (E_RNA)
where:
Base-Base interactions energy: -843.864
where: short stacking energy: -353.494
Base-Backbone interact. energy: -0.947
local terms energy: -349.283127
where:
bonds (distance) C4'-P energy: -61.611
bonds (distance) P-C4' energy: -62.062
flat angles C4'-P-C4' energy: -62.892
flat angles P-C4'-P energy: -59.001
tors. eta vs tors. theta energy: -103.717
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: 5, replica: 1
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -1141.216185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.216185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.933307 (E_RNA)
where:
Base-Base interactions energy: -811.031
where: short stacking energy: -332.942
Base-Backbone interact. energy: -0.599
local terms energy: -330.303123
where:
bonds (distance) C4'-P energy: -57.225
bonds (distance) P-C4' energy: -62.972
flat angles C4'-P-C4' energy: -70.222
flat angles P-C4'-P energy: -48.678
tors. eta vs tors. theta energy: -91.206
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: 8
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -1082.949999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.949999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.889180 (E_RNA)
where:
Base-Base interactions energy: -766.707
where: short stacking energy: -316.026
Base-Backbone interact. energy: -1.177
local terms energy: -317.004777
where:
bonds (distance) C4'-P energy: -58.240
bonds (distance) P-C4' energy: -68.111
flat angles C4'-P-C4' energy: -63.048
flat angles P-C4'-P energy: -42.688
tors. eta vs tors. theta energy: -84.919
Dist. restrs. and SS energy: 1.939 (S_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: -1049.645877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.645877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.301945 (E_RNA)
where:
Base-Base interactions energy: -759.063
where: short stacking energy: -303.426
Base-Backbone interact. energy: -0.228
local terms energy: -291.011280
where:
bonds (distance) C4'-P energy: -44.587
bonds (distance) P-C4' energy: -52.810
flat angles C4'-P-C4' energy: -72.678
flat angles P-C4'-P energy: -42.072
tors. eta vs tors. theta energy: -78.864
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: 8, replica: 3
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -970.292091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.292091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.394188 (E_RNA)
where:
Base-Base interactions energy: -694.010
where: short stacking energy: -275.948
Base-Backbone interact. energy: 4.227
local terms energy: -281.610687
where:
bonds (distance) C4'-P energy: -54.135
bonds (distance) P-C4' energy: -59.147
flat angles C4'-P-C4' energy: -56.374
flat angles P-C4'-P energy: -39.834
tors. eta vs tors. theta energy: -72.122
Dist. restrs. and SS energy: 1.102 (S_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: 356
Temperature: 1.300000
Total energy: -964.553176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.553176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.808583 (E_RNA)
where:
Base-Base interactions energy: -683.426
where: short stacking energy: -268.323
Base-Backbone interact. energy: -2.651
local terms energy: -283.731544
where:
bonds (distance) C4'-P energy: -59.554
bonds (distance) P-C4' energy: -60.697
flat angles C4'-P-C4' energy: -66.404
flat angles P-C4'-P energy: -34.910
tors. eta vs tors. theta energy: -62.167
Dist. restrs. and SS energy: 5.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -928.563438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.563438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.861895 (E_RNA)
where:
Base-Base interactions energy: -662.837
where: short stacking energy: -274.903
Base-Backbone interact. energy: 0.672
local terms energy: -272.696278
where:
bonds (distance) C4'-P energy: -50.315
bonds (distance) P-C4' energy: -53.612
flat angles C4'-P-C4' energy: -59.193
flat angles P-C4'-P energy: -36.702
tors. eta vs tors. theta energy: -72.873
Dist. restrs. and SS energy: 6.298 (S_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: 357
Temperature: 0.900000
Total energy: -1350.373959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.373959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.161812 (E_RNA)
where:
Base-Base interactions energy: -959.834
where: short stacking energy: -365.347
Base-Backbone interact. energy: -4.891
local terms energy: -386.436267
where:
bonds (distance) C4'-P energy: -75.237
bonds (distance) P-C4' energy: -69.571
flat angles C4'-P-C4' energy: -74.701
flat angles P-C4'-P energy: -58.732
tors. eta vs tors. theta energy: -108.196
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: 9
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -1269.825460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.825460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.070299 (E_RNA)
where:
Base-Base interactions energy: -917.398
where: short stacking energy: -373.723
Base-Backbone interact. energy: -0.706
local terms energy: -352.966510
where:
bonds (distance) C4'-P energy: -57.159
bonds (distance) P-C4' energy: -61.012
flat angles C4'-P-C4' energy: -78.638
flat angles P-C4'-P energy: -45.485
tors. eta vs tors. theta energy: -110.672
Dist. restrs. and SS energy: 1.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -1191.349115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.349115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.575237 (E_RNA)
where:
Base-Base interactions energy: -838.368
where: short stacking energy: -366.205
Base-Backbone interact. energy: -0.149
local terms energy: -353.058239
where:
bonds (distance) C4'-P energy: -58.941
bonds (distance) P-C4' energy: -64.763
flat angles C4'-P-C4' energy: -70.697
flat angles P-C4'-P energy: -54.215
tors. eta vs tors. theta energy: -104.444
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: 1
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -1141.179721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.179721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.143402 (E_RNA)
where:
Base-Base interactions energy: -807.253
where: short stacking energy: -327.218
Base-Backbone interact. energy: 0.414
local terms energy: -335.303754
where:
bonds (distance) C4'-P energy: -62.586
bonds (distance) P-C4' energy: -51.692
flat angles C4'-P-C4' energy: -77.383
flat angles P-C4'-P energy: -52.088
tors. eta vs tors. theta energy: -91.554
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -1146.074745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.074745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.950408 (E_RNA)
where:
Base-Base interactions energy: -807.414
where: short stacking energy: -350.401
Base-Backbone interact. energy: -0.226
local terms energy: -339.310971
where:
bonds (distance) C4'-P energy: -59.133
bonds (distance) P-C4' energy: -65.867
flat angles C4'-P-C4' energy: -68.580
flat angles P-C4'-P energy: -46.748
tors. eta vs tors. theta energy: -98.984
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: 6, replica: 5
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -1049.175450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.175450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.563504 (E_RNA)
where:
Base-Base interactions energy: -726.585
where: short stacking energy: -299.593
Base-Backbone interact. energy: -1.237
local terms energy: -322.741478
where:
bonds (distance) C4'-P energy: -53.359
bonds (distance) P-C4' energy: -63.402
flat angles C4'-P-C4' energy: -69.827
flat angles P-C4'-P energy: -57.584
tors. eta vs tors. theta energy: -78.570
Dist. restrs. and SS energy: 1.388 (S_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: 357
Temperature: 1.200000
Total energy: -1042.488331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.488331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.254850 (E_RNA)
where:
Base-Base interactions energy: -729.554
where: short stacking energy: -296.087
Base-Backbone interact. energy: -1.676
local terms energy: -312.024528
where:
bonds (distance) C4'-P energy: -68.006
bonds (distance) P-C4' energy: -59.480
flat angles C4'-P-C4' energy: -61.334
flat angles P-C4'-P energy: -49.498
tors. eta vs tors. theta energy: -73.707
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: 3
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -980.547295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.547295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.610498 (E_RNA)
where:
Base-Base interactions energy: -682.214
where: short stacking energy: -287.870
Base-Backbone interact. energy: 0.325
local terms energy: -300.721677
where:
bonds (distance) C4'-P energy: -56.753
bonds (distance) P-C4' energy: -51.888
flat angles C4'-P-C4' energy: -69.409
flat angles P-C4'-P energy: -35.185
tors. eta vs tors. theta energy: -87.486
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -959.519506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.519506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.415393 (E_RNA)
where:
Base-Base interactions energy: -665.559
where: short stacking energy: -285.828
Base-Backbone interact. energy: 0.566
local terms energy: -300.421689
where:
bonds (distance) C4'-P energy: -59.084
bonds (distance) P-C4' energy: -61.862
flat angles C4'-P-C4' energy: -59.015
flat angles P-C4'-P energy: -44.466
tors. eta vs tors. theta energy: -75.995
Dist. restrs. and SS energy: 5.896 (S_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: 357
Temperature: 1.350000
Total energy: -937.572802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.572802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.729249 (E_RNA)
where:
Base-Base interactions energy: -653.513
where: short stacking energy: -258.298
Base-Backbone interact. energy: 1.859
local terms energy: -290.075101
where:
bonds (distance) C4'-P energy: -49.071
bonds (distance) P-C4' energy: -63.364
flat angles C4'-P-C4' energy: -60.454
flat angles P-C4'-P energy: -46.555
tors. eta vs tors. theta energy: -70.630
Dist. restrs. and SS energy: 4.156 (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: 358
Temperature: 0.900000
Total energy: -1345.774355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.774355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.314850 (E_RNA)
where:
Base-Base interactions energy: -979.126
where: short stacking energy: -388.940
Base-Backbone interact. energy: 1.342
local terms energy: -368.530185
where:
bonds (distance) C4'-P energy: -64.793
bonds (distance) P-C4' energy: -65.544
flat angles C4'-P-C4' energy: -78.689
flat angles P-C4'-P energy: -52.362
tors. eta vs tors. theta energy: -107.143
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: 2, replica: 9
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -1292.011469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.011469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.463025 (E_RNA)
where:
Base-Base interactions energy: -911.427
where: short stacking energy: -378.621
Base-Backbone interact. energy: -1.080
local terms energy: -379.955936
where:
bonds (distance) C4'-P energy: -66.198
bonds (distance) P-C4' energy: -70.089
flat angles C4'-P-C4' energy: -81.948
flat angles P-C4'-P energy: -48.349
tors. eta vs tors. theta energy: -113.373
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: 3, replica: 1
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -1195.366598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.366598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.620172 (E_RNA)
where:
Base-Base interactions energy: -831.165
where: short stacking energy: -364.170
Base-Backbone interact. energy: 1.308
local terms energy: -366.763578
where:
bonds (distance) C4'-P energy: -62.022
bonds (distance) P-C4' energy: -71.427
flat angles C4'-P-C4' energy: -78.593
flat angles P-C4'-P energy: -54.402
tors. eta vs tors. theta energy: -100.319
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: 4, replica: 7
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -1163.954508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.954508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.489794 (E_RNA)
where:
Base-Base interactions energy: -820.921
where: short stacking energy: -342.743
Base-Backbone interact. energy: -0.181
local terms energy: -343.388224
where:
bonds (distance) C4'-P energy: -58.057
bonds (distance) P-C4' energy: -76.852
flat angles C4'-P-C4' energy: -66.857
flat angles P-C4'-P energy: -47.803
tors. eta vs tors. theta energy: -93.819
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: 6
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -1143.527618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.527618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.421731 (E_RNA)
where:
Base-Base interactions energy: -805.854
where: short stacking energy: -346.775
Base-Backbone interact. energy: -0.486
local terms energy: -338.081687
where:
bonds (distance) C4'-P energy: -49.154
bonds (distance) P-C4' energy: -62.820
flat angles C4'-P-C4' energy: -79.071
flat angles P-C4'-P energy: -51.573
tors. eta vs tors. theta energy: -95.463
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: 358
Temperature: 1.150000
Total energy: -1083.714419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.714419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.152306 (E_RNA)
where:
Base-Base interactions energy: -766.538
where: short stacking energy: -321.510
Base-Backbone interact. energy: 0.109
local terms energy: -319.723866
where:
bonds (distance) C4'-P energy: -59.467
bonds (distance) P-C4' energy: -42.962
flat angles C4'-P-C4' energy: -80.537
flat angles P-C4'-P energy: -46.939
tors. eta vs tors. theta energy: -89.820
Dist. restrs. and SS energy: 2.438 (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: 8
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -1031.667926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.667926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.770126 (E_RNA)
where:
Base-Base interactions energy: -732.888
where: short stacking energy: -295.739
Base-Backbone interact. energy: -0.026
local terms energy: -299.855975
where:
bonds (distance) C4'-P energy: -44.157
bonds (distance) P-C4' energy: -55.197
flat angles C4'-P-C4' energy: -73.848
flat angles P-C4'-P energy: -39.043
tors. eta vs tors. theta energy: -87.611
Dist. restrs. and SS energy: 1.102 (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: 3
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -980.614536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.614536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.286448 (E_RNA)
where:
Base-Base interactions energy: -663.449
where: short stacking energy: -259.668
Base-Backbone interact. energy: -2.908
local terms energy: -316.929461
where:
bonds (distance) C4'-P energy: -66.127
bonds (distance) P-C4' energy: -54.998
flat angles C4'-P-C4' energy: -72.279
flat angles P-C4'-P energy: -54.609
tors. eta vs tors. theta energy: -68.917
Dist. restrs. and SS energy: 2.672 (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: 2
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -956.352243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.352243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.303976 (E_RNA)
where:
Base-Base interactions energy: -666.185
where: short stacking energy: -273.219
Base-Backbone interact. energy: 1.415
local terms energy: -294.533935
where:
bonds (distance) C4'-P energy: -56.563
bonds (distance) P-C4' energy: -54.983
flat angles C4'-P-C4' energy: -58.378
flat angles P-C4'-P energy: -44.964
tors. eta vs tors. theta energy: -79.646
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: 10, replica: 4
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -958.445437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.445437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.760039 (E_RNA)
where:
Base-Base interactions energy: -680.108
where: short stacking energy: -273.736
Base-Backbone interact. energy: -0.479
local terms energy: -282.173666
where:
bonds (distance) C4'-P energy: -46.333
bonds (distance) P-C4' energy: -62.345
flat angles C4'-P-C4' energy: -63.959
flat angles P-C4'-P energy: -38.183
tors. eta vs tors. theta energy: -71.353
Dist. restrs. and SS energy: 4.315 (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: 10
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -1358.480727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.480727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.881016 (E_RNA)
where:
Base-Base interactions energy: -966.080
where: short stacking energy: -381.088
Base-Backbone interact. energy: -2.472
local terms energy: -391.328871
where:
bonds (distance) C4'-P energy: -67.516
bonds (distance) P-C4' energy: -70.670
flat angles C4'-P-C4' energy: -78.960
flat angles P-C4'-P energy: -58.946
tors. eta vs tors. theta energy: -115.236
Dist. restrs. and SS energy: 1.400 (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: 9
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -1293.283995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.283995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.845116 (E_RNA)
where:
Base-Base interactions energy: -926.569
where: short stacking energy: -374.809
Base-Backbone interact. energy: -0.082
local terms energy: -367.194237
where:
bonds (distance) C4'-P energy: -63.651
bonds (distance) P-C4' energy: -66.778
flat angles C4'-P-C4' energy: -72.988
flat angles P-C4'-P energy: -53.463
tors. eta vs tors. theta energy: -110.315
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: 1
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -1188.975405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.975405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.545694 (E_RNA)
where:
Base-Base interactions energy: -838.613
where: short stacking energy: -345.435
Base-Backbone interact. energy: -1.396
local terms energy: -349.536473
where:
bonds (distance) C4'-P energy: -66.304
bonds (distance) P-C4' energy: -51.306
flat angles C4'-P-C4' energy: -79.504
flat angles P-C4'-P energy: -51.748
tors. eta vs tors. theta energy: -100.674
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: 4, replica: 7
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -1157.518526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.518526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.613373 (E_RNA)
where:
Base-Base interactions energy: -807.100
where: short stacking energy: -324.360
Base-Backbone interact. energy: -0.567
local terms energy: -350.945810
where:
bonds (distance) C4'-P energy: -67.833
bonds (distance) P-C4' energy: -68.839
flat angles C4'-P-C4' energy: -65.934
flat angles P-C4'-P energy: -54.026
tors. eta vs tors. theta energy: -94.314
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: 5, replica: 6
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -1170.122362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.122362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.291737 (E_RNA)
where:
Base-Base interactions energy: -836.989
where: short stacking energy: -372.797
Base-Backbone interact. energy: 1.267
local terms energy: -335.569113
where:
bonds (distance) C4'-P energy: -44.306
bonds (distance) P-C4' energy: -63.852
flat angles C4'-P-C4' energy: -68.229
flat angles P-C4'-P energy: -48.620
tors. eta vs tors. theta energy: -110.562
Dist. restrs. and SS energy: 1.169 (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: 8
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -1060.558002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.558002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.005307 (E_RNA)
where:
Base-Base interactions energy: -761.316
where: short stacking energy: -315.499
Base-Backbone interact. energy: -0.493
local terms energy: -300.196358
where:
bonds (distance) C4'-P energy: -56.040
bonds (distance) P-C4' energy: -57.195
flat angles C4'-P-C4' energy: -58.465
flat angles P-C4'-P energy: -45.978
tors. eta vs tors. theta energy: -82.518
Dist. restrs. and SS energy: 1.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -1050.214944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.214944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.746821 (E_RNA)
where:
Base-Base interactions energy: -736.367
where: short stacking energy: -303.369
Base-Backbone interact. energy: -1.007
local terms energy: -314.373341
where:
bonds (distance) C4'-P energy: -55.768
bonds (distance) P-C4' energy: -67.279
flat angles C4'-P-C4' energy: -69.755
flat angles P-C4'-P energy: -42.168
tors. eta vs tors. theta energy: -79.403
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: 8, replica: 3
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -1026.190273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.190273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.767022 (E_RNA)
where:
Base-Base interactions energy: -737.582
where: short stacking energy: -307.817
Base-Backbone interact. energy: -1.366
local terms energy: -288.818958
where:
bonds (distance) C4'-P energy: -55.575
bonds (distance) P-C4' energy: -48.080
flat angles C4'-P-C4' energy: -58.833
flat angles P-C4'-P energy: -39.404
tors. eta vs tors. theta energy: -86.927
Dist. restrs. and SS energy: 1.577 (S_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: 359
Temperature: 1.300000
Total energy: -928.388975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.388975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.504023 (E_RNA)
where:
Base-Base interactions energy: -673.123
where: short stacking energy: -274.047
Base-Backbone interact. energy: 4.049
local terms energy: -261.430147
where:
bonds (distance) C4'-P energy: -47.905
bonds (distance) P-C4' energy: -54.663
flat angles C4'-P-C4' energy: -64.800
flat angles P-C4'-P energy: -26.477
tors. eta vs tors. theta energy: -67.584
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: 10, replica: 4
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -930.815227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.815227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.366303 (E_RNA)
where:
Base-Base interactions energy: -662.209
where: short stacking energy: -277.659
Base-Backbone interact. energy: 1.677
local terms energy: -276.834870
where:
bonds (distance) C4'-P energy: -45.409
bonds (distance) P-C4' energy: -45.196
flat angles C4'-P-C4' energy: -68.320
flat angles P-C4'-P energy: -46.091
tors. eta vs tors. theta energy: -71.820
Dist. restrs. and SS energy: 6.551 (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: 10
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1360.343051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.343051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.907317 (E_RNA)
where:
Base-Base interactions energy: -977.454
where: short stacking energy: -392.305
Base-Backbone interact. energy: -3.475
local terms energy: -380.979170
where:
bonds (distance) C4'-P energy: -67.177
bonds (distance) P-C4' energy: -64.247
flat angles C4'-P-C4' energy: -77.398
flat angles P-C4'-P energy: -54.342
tors. eta vs tors. theta energy: -117.815
Dist. restrs. and SS energy: 1.564 (S_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: 360
Temperature: 0.950000
Total energy: -1300.606915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.606915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.209396 (E_RNA)
where:
Base-Base interactions energy: -927.331
where: short stacking energy: -380.254
Base-Backbone interact. energy: 0.817
local terms energy: -374.694872
where:
bonds (distance) C4'-P energy: -62.351
bonds (distance) P-C4' energy: -69.521
flat angles C4'-P-C4' energy: -87.080
flat angles P-C4'-P energy: -47.705
tors. eta vs tors. theta energy: -108.037
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: 1
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -1198.512200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.512200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.900787 (E_RNA)
where:
Base-Base interactions energy: -847.117
where: short stacking energy: -347.917
Base-Backbone interact. energy: -0.231
local terms energy: -351.553414
where:
bonds (distance) C4'-P energy: -72.239
bonds (distance) P-C4' energy: -63.050
flat angles C4'-P-C4' energy: -72.872
flat angles P-C4'-P energy: -46.790
tors. eta vs tors. theta energy: -96.603
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -1180.544418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.544418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.934121 (E_RNA)
where:
Base-Base interactions energy: -833.040
where: short stacking energy: -342.897
Base-Backbone interact. energy: -0.365
local terms energy: -347.528919
where:
bonds (distance) C4'-P energy: -55.676
bonds (distance) P-C4' energy: -58.978
flat angles C4'-P-C4' energy: -75.929
flat angles P-C4'-P energy: -51.967
tors. eta vs tors. theta energy: -104.979
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: 5, replica: 6
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -1156.365687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.365687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.626929 (E_RNA)
where:
Base-Base interactions energy: -806.003
where: short stacking energy: -348.055
Base-Backbone interact. energy: -1.353
local terms energy: -349.270816
where:
bonds (distance) C4'-P energy: -50.186
bonds (distance) P-C4' energy: -70.700
flat angles C4'-P-C4' energy: -75.621
flat angles P-C4'-P energy: -52.465
tors. eta vs tors. theta energy: -100.298
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -1075.338807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.338807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.985816 (E_RNA)
where:
Base-Base interactions energy: -758.693
where: short stacking energy: -317.609
Base-Backbone interact. energy: -1.201
local terms energy: -318.092308
where:
bonds (distance) C4'-P energy: -50.989
bonds (distance) P-C4' energy: -67.618
flat angles C4'-P-C4' energy: -66.944
flat angles P-C4'-P energy: -45.250
tors. eta vs tors. theta energy: -87.292
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -1054.940529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.940529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.569192 (E_RNA)
where:
Base-Base interactions energy: -746.181
where: short stacking energy: -298.110
Base-Backbone interact. energy: -1.343
local terms energy: -308.044736
where:
bonds (distance) C4'-P energy: -55.676
bonds (distance) P-C4' energy: -59.839
flat angles C4'-P-C4' energy: -66.654
flat angles P-C4'-P energy: -43.763
tors. eta vs tors. theta energy: -82.112
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: 3
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -1001.578492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.578492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.495224 (E_RNA)
where:
Base-Base interactions energy: -722.916
where: short stacking energy: -292.768
Base-Backbone interact. energy: -0.780
local terms energy: -278.799049
where:
bonds (distance) C4'-P energy: -47.712
bonds (distance) P-C4' energy: -59.072
flat angles C4'-P-C4' energy: -61.093
flat angles P-C4'-P energy: -45.893
tors. eta vs tors. theta energy: -65.029
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: 2
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -943.026318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.026318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.347360 (E_RNA)
where:
Base-Base interactions energy: -687.751
where: short stacking energy: -288.415
Base-Backbone interact. energy: -0.548
local terms energy: -259.048583
where:
bonds (distance) C4'-P energy: -38.980
bonds (distance) P-C4' energy: -53.313
flat angles C4'-P-C4' energy: -54.844
flat angles P-C4'-P energy: -42.514
tors. eta vs tors. theta energy: -69.399
Dist. restrs. and SS energy: 4.321 (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: 360
Temperature: 1.350000
Total energy: -941.550792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.550792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.069037 (E_RNA)
where:
Base-Base interactions energy: -674.645
where: short stacking energy: -275.067
Base-Backbone interact. energy: -1.182
local terms energy: -269.242602
where:
bonds (distance) C4'-P energy: -55.561
bonds (distance) P-C4' energy: -45.689
flat angles C4'-P-C4' energy: -52.802
flat angles P-C4'-P energy: -43.092
tors. eta vs tors. theta energy: -72.099
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: 1, replica: 10
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1365.199059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1365.199059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.321592 (E_RNA)
where:
Base-Base interactions energy: -994.465
where: short stacking energy: -381.574
Base-Backbone interact. energy: -2.528
local terms energy: -369.327873
where:
bonds (distance) C4'-P energy: -62.404
bonds (distance) P-C4' energy: -70.096
flat angles C4'-P-C4' energy: -79.614
flat angles P-C4'-P energy: -46.307
tors. eta vs tors. theta energy: -110.907
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: 2, replica: 9
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -1287.420898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.420898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.986483 (E_RNA)
where:
Base-Base interactions energy: -921.788
where: short stacking energy: -380.883
Base-Backbone interact. energy: 0.268
local terms energy: -366.466123
where:
bonds (distance) C4'-P energy: -59.335
bonds (distance) P-C4' energy: -70.357
flat angles C4'-P-C4' energy: -79.107
flat angles P-C4'-P energy: -49.410
tors. eta vs tors. theta energy: -108.257
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: 3, replica: 1
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -1175.268625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.268625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.281440 (E_RNA)
where:
Base-Base interactions energy: -846.228
where: short stacking energy: -359.258
Base-Backbone interact. energy: -0.909
local terms energy: -329.144158
where:
bonds (distance) C4'-P energy: -58.632
bonds (distance) P-C4' energy: -38.308
flat angles C4'-P-C4' energy: -78.046
flat angles P-C4'-P energy: -57.038
tors. eta vs tors. theta energy: -97.121
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: 6
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -1175.749702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.749702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.955025 (E_RNA)
where:
Base-Base interactions energy: -820.050
where: short stacking energy: -349.540
Base-Backbone interact. energy: -1.110
local terms energy: -355.795106
where:
bonds (distance) C4'-P energy: -54.301
bonds (distance) P-C4' energy: -71.382
flat angles C4'-P-C4' energy: -74.179
flat angles P-C4'-P energy: -51.528
tors. eta vs tors. theta energy: -104.406
Dist. restrs. and SS energy: 1.205 (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: 7
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -1158.144923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.144923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.519205 (E_RNA)
where:
Base-Base interactions energy: -816.810
where: short stacking energy: -332.033
Base-Backbone interact. energy: -0.260
local terms energy: -342.448475
where:
bonds (distance) C4'-P energy: -65.889
bonds (distance) P-C4' energy: -52.412
flat angles C4'-P-C4' energy: -67.974
flat angles P-C4'-P energy: -54.747
tors. eta vs tors. theta energy: -101.426
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -1132.515289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.515289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.949012 (E_RNA)
where:
Base-Base interactions energy: -790.632
where: short stacking energy: -335.401
Base-Backbone interact. energy: -1.112
local terms energy: -342.204964
where:
bonds (distance) C4'-P energy: -61.541
bonds (distance) P-C4' energy: -59.694
flat angles C4'-P-C4' energy: -71.785
flat angles P-C4'-P energy: -48.804
tors. eta vs tors. theta energy: -100.381
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: 7, replica: 5
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -1038.746842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.746842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.162817 (E_RNA)
where:
Base-Base interactions energy: -726.054
where: short stacking energy: -310.583
Base-Backbone interact. energy: -0.324
local terms energy: -313.784745
where:
bonds (distance) C4'-P energy: -48.172
bonds (distance) P-C4' energy: -48.112
flat angles C4'-P-C4' energy: -75.584
flat angles P-C4'-P energy: -56.149
tors. eta vs tors. theta energy: -85.768
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: 8, replica: 3
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -1003.090000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.090000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.106160 (E_RNA)
where:
Base-Base interactions energy: -710.013
where: short stacking energy: -297.783
Base-Backbone interact. energy: -0.175
local terms energy: -294.918725
where:
bonds (distance) C4'-P energy: -57.340
bonds (distance) P-C4' energy: -58.917
flat angles C4'-P-C4' energy: -61.954
flat angles P-C4'-P energy: -39.794
tors. eta vs tors. theta energy: -76.914
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -945.476521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.476521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.232661 (E_RNA)
where:
Base-Base interactions energy: -698.332
where: short stacking energy: -284.583
Base-Backbone interact. energy: 2.026
local terms energy: -253.927112
where:
bonds (distance) C4'-P energy: -43.868
bonds (distance) P-C4' energy: -33.720
flat angles C4'-P-C4' energy: -68.924
flat angles P-C4'-P energy: -35.970
tors. eta vs tors. theta energy: -71.445
Dist. restrs. and SS energy: 4.756 (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: 4
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -998.171711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.171711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.838839 (E_RNA)
where:
Base-Base interactions energy: -720.912
where: short stacking energy: -296.204
Base-Backbone interact. energy: 1.517
local terms energy: -279.444544
where:
bonds (distance) C4'-P energy: -45.729
bonds (distance) P-C4' energy: -45.131
flat angles C4'-P-C4' energy: -63.061
flat angles P-C4'-P energy: -38.376
tors. eta vs tors. theta energy: -87.148
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: 1, replica: 10
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1342.784543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.784543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.505872 (E_RNA)
where:
Base-Base interactions energy: -963.172
where: short stacking energy: -371.100
Base-Backbone interact. energy: -2.312
local terms energy: -378.022114
where:
bonds (distance) C4'-P energy: -65.123
bonds (distance) P-C4' energy: -66.968
flat angles C4'-P-C4' energy: -78.789
flat angles P-C4'-P energy: -56.531
tors. eta vs tors. theta energy: -110.611
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: 2, replica: 9
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -1277.439389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.439389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.839600 (E_RNA)
where:
Base-Base interactions energy: -907.765
where: short stacking energy: -383.509
Base-Backbone interact. energy: -0.152
local terms energy: -370.922451
where:
bonds (distance) C4'-P energy: -65.119
bonds (distance) P-C4' energy: -68.461
flat angles C4'-P-C4' energy: -81.172
flat angles P-C4'-P energy: -50.768
tors. eta vs tors. theta energy: -105.402
Dist. restrs. and SS energy: 1.400 (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: 6
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -1175.179765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.179765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.373597 (E_RNA)
where:
Base-Base interactions energy: -823.024
where: short stacking energy: -350.024
Base-Backbone interact. energy: -0.549
local terms energy: -351.800021
where:
bonds (distance) C4'-P energy: -61.991
bonds (distance) P-C4' energy: -58.071
flat angles C4'-P-C4' energy: -72.209
flat angles P-C4'-P energy: -59.437
tors. eta vs tors. theta energy: -100.093
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -1180.107361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.107361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.948064 (E_RNA)
where:
Base-Base interactions energy: -833.879
where: short stacking energy: -332.467
Base-Backbone interact. energy: 1.351
local terms energy: -348.419690
where:
bonds (distance) C4'-P energy: -52.231
bonds (distance) P-C4' energy: -66.314
flat angles C4'-P-C4' energy: -82.642
flat angles P-C4'-P energy: -54.612
tors. eta vs tors. theta energy: -92.621
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: 5, replica: 7
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -1174.691014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.691014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.645434 (E_RNA)
where:
Base-Base interactions energy: -832.825
where: short stacking energy: -358.233
Base-Backbone interact. energy: 1.708
local terms energy: -344.528342
where:
bonds (distance) C4'-P energy: -60.997
bonds (distance) P-C4' energy: -53.560
flat angles C4'-P-C4' energy: -72.005
flat angles P-C4'-P energy: -50.686
tors. eta vs tors. theta energy: -107.281
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: 6, replica: 8
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -1100.242040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.242040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.695811 (E_RNA)
where:
Base-Base interactions energy: -772.740
where: short stacking energy: -310.493
Base-Backbone interact. energy: 0.642
local terms energy: -329.598105
where:
bonds (distance) C4'-P energy: -61.658
bonds (distance) P-C4' energy: -67.479
flat angles C4'-P-C4' energy: -73.169
flat angles P-C4'-P energy: -47.980
tors. eta vs tors. theta energy: -79.312
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -1056.652651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.652651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.437292 (E_RNA)
where:
Base-Base interactions energy: -753.562
where: short stacking energy: -315.313
Base-Backbone interact. energy: 2.514
local terms energy: -308.388906
where:
bonds (distance) C4'-P energy: -53.844
bonds (distance) P-C4' energy: -60.558
flat angles C4'-P-C4' energy: -66.931
flat angles P-C4'-P energy: -46.353
tors. eta vs tors. theta energy: -80.703
Dist. restrs. and SS energy: 2.785 (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: 362
Temperature: 1.250000
Total energy: -1011.687188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.687188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.874815 (E_RNA)
where:
Base-Base interactions energy: -710.702
where: short stacking energy: -293.107
Base-Backbone interact. energy: -1.090
local terms energy: -301.082130
where:
bonds (distance) C4'-P energy: -59.841
bonds (distance) P-C4' energy: -53.803
flat angles C4'-P-C4' energy: -66.875
flat angles P-C4'-P energy: -35.096
tors. eta vs tors. theta energy: -85.467
Dist. restrs. and SS energy: 1.188 (S_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: -1025.664209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.664209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.420936 (E_RNA)
where:
Base-Base interactions energy: -721.263
where: short stacking energy: -300.689
Base-Backbone interact. energy: -0.926
local terms energy: -305.232291
where:
bonds (distance) C4'-P energy: -49.590
bonds (distance) P-C4' energy: -55.581
flat angles C4'-P-C4' energy: -69.833
flat angles P-C4'-P energy: -44.975
tors. eta vs tors. theta energy: -85.254
Dist. restrs. and SS energy: 1.757 (S_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: 362
Temperature: 1.350000
Total energy: -935.627584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.627584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.339379 (E_RNA)
where:
Base-Base interactions energy: -679.725
where: short stacking energy: -281.838
Base-Backbone interact. energy: 7.687
local terms energy: -264.301227
where:
bonds (distance) C4'-P energy: -45.976
bonds (distance) P-C4' energy: -47.323
flat angles C4'-P-C4' energy: -57.595
flat angles P-C4'-P energy: -44.646
tors. eta vs tors. theta energy: -68.762
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1345.069215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.069215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.318975 (E_RNA)
where:
Base-Base interactions energy: -969.562
where: short stacking energy: -395.016
Base-Backbone interact. energy: -3.697
local terms energy: -373.059091
where:
bonds (distance) C4'-P energy: -66.419
bonds (distance) P-C4' energy: -59.257
flat angles C4'-P-C4' energy: -77.922
flat angles P-C4'-P energy: -54.903
tors. eta vs tors. theta energy: -114.559
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: 2, replica: 9
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -1271.266709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.266709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.033302 (E_RNA)
where:
Base-Base interactions energy: -878.533
where: short stacking energy: -359.346
Base-Backbone interact. energy: -0.235
local terms energy: -393.264675
where:
bonds (distance) C4'-P energy: -69.783
bonds (distance) P-C4' energy: -75.012
flat angles C4'-P-C4' energy: -81.236
flat angles P-C4'-P energy: -59.824
tors. eta vs tors. theta energy: -107.409
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: 3, replica: 6
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -1184.234334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.234334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.005260 (E_RNA)
where:
Base-Base interactions energy: -833.542
where: short stacking energy: -365.816
Base-Backbone interact. energy: -1.037
local terms energy: -351.426892
where:
bonds (distance) C4'-P energy: -55.418
bonds (distance) P-C4' energy: -67.036
flat angles C4'-P-C4' energy: -78.520
flat angles P-C4'-P energy: -47.211
tors. eta vs tors. theta energy: -103.242
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: 4, replica: 7
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -1190.671577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.671577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.364251 (E_RNA)
where:
Base-Base interactions energy: -826.738
where: short stacking energy: -358.776
Base-Backbone interact. energy: -0.105
local terms energy: -364.521551
where:
bonds (distance) C4'-P energy: -65.825
bonds (distance) P-C4' energy: -68.885
flat angles C4'-P-C4' energy: -74.735
flat angles P-C4'-P energy: -51.642
tors. eta vs tors. theta energy: -103.435
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: 5, replica: 1
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -1167.929144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.929144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.303303 (E_RNA)
where:
Base-Base interactions energy: -826.262
where: short stacking energy: -342.520
Base-Backbone interact. energy: -0.978
local terms energy: -342.062761
where:
bonds (distance) C4'-P energy: -59.196
bonds (distance) P-C4' energy: -63.917
flat angles C4'-P-C4' energy: -73.535
flat angles P-C4'-P energy: -47.504
tors. eta vs tors. theta energy: -97.910
Dist. restrs. and SS energy: 1.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -1106.463977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.463977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.107609 (E_RNA)
where:
Base-Base interactions energy: -764.991
where: short stacking energy: -327.233
Base-Backbone interact. energy: -0.801
local terms energy: -342.315175
where:
bonds (distance) C4'-P energy: -63.502
bonds (distance) P-C4' energy: -62.461
flat angles C4'-P-C4' energy: -76.645
flat angles P-C4'-P energy: -47.325
tors. eta vs tors. theta energy: -92.382
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -1051.686495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.686495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.493026 (E_RNA)
where:
Base-Base interactions energy: -742.621
where: short stacking energy: -310.712
Base-Backbone interact. energy: 1.217
local terms energy: -312.089300
where:
bonds (distance) C4'-P energy: -58.102
bonds (distance) P-C4' energy: -55.693
flat angles C4'-P-C4' energy: -68.355
flat angles P-C4'-P energy: -53.731
tors. eta vs tors. theta energy: -76.208
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -1027.626685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.626685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.760679 (E_RNA)
where:
Base-Base interactions energy: -737.332
where: short stacking energy: -306.408
Base-Backbone interact. energy: 2.251
local terms energy: -293.679665
where:
bonds (distance) C4'-P energy: -51.847
bonds (distance) P-C4' energy: -64.339
flat angles C4'-P-C4' energy: -65.725
flat angles P-C4'-P energy: -31.560
tors. eta vs tors. theta energy: -80.209
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: 9, replica: 5
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -1015.109957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.109957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.166776 (E_RNA)
where:
Base-Base interactions energy: -713.293
where: short stacking energy: -285.086
Base-Backbone interact. energy: -3.387
local terms energy: -299.486112
where:
bonds (distance) C4'-P energy: -56.395
bonds (distance) P-C4' energy: -62.929
flat angles C4'-P-C4' energy: -65.636
flat angles P-C4'-P energy: -39.119
tors. eta vs tors. theta energy: -75.406
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: 10, replica: 2
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -940.004635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.004635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.501238 (E_RNA)
where:
Base-Base interactions energy: -677.736
where: short stacking energy: -279.037
Base-Backbone interact. energy: 0.188
local terms energy: -265.953245
where:
bonds (distance) C4'-P energy: -53.818
bonds (distance) P-C4' energy: -47.151
flat angles C4'-P-C4' energy: -59.457
flat angles P-C4'-P energy: -34.499
tors. eta vs tors. theta energy: -71.029
Dist. restrs. and SS energy: 3.497 (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: 10
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1356.697132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.697132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.712963 (E_RNA)
where:
Base-Base interactions energy: -987.013
where: short stacking energy: -398.823
Base-Backbone interact. energy: -1.758
local terms energy: -368.941902
where:
bonds (distance) C4'-P energy: -65.919
bonds (distance) P-C4' energy: -72.982
flat angles C4'-P-C4' energy: -69.283
flat angles P-C4'-P energy: -44.723
tors. eta vs tors. theta energy: -116.035
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -1266.396880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.396880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.367675 (E_RNA)
where:
Base-Base interactions energy: -893.123
where: short stacking energy: -365.674
Base-Backbone interact. energy: -0.776
local terms energy: -373.468610
where:
bonds (distance) C4'-P energy: -72.966
bonds (distance) P-C4' energy: -67.176
flat angles C4'-P-C4' energy: -78.593
flat angles P-C4'-P energy: -43.820
tors. eta vs tors. theta energy: -110.913
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: 3, replica: 7
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -1245.600342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.600342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.152919 (E_RNA)
where:
Base-Base interactions energy: -878.234
where: short stacking energy: -385.329
Base-Backbone interact. energy: -0.073
local terms energy: -367.846051
where:
bonds (distance) C4'-P energy: -59.688
bonds (distance) P-C4' energy: -63.889
flat angles C4'-P-C4' energy: -79.503
flat angles P-C4'-P energy: -50.592
tors. eta vs tors. theta energy: -114.174
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: 4, replica: 6
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -1180.664012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.664012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.816157 (E_RNA)
where:
Base-Base interactions energy: -835.103
where: short stacking energy: -353.954
Base-Backbone interact. energy: -0.610
local terms energy: -346.102813
where:
bonds (distance) C4'-P energy: -61.341
bonds (distance) P-C4' energy: -60.767
flat angles C4'-P-C4' energy: -75.733
flat angles P-C4'-P energy: -46.556
tors. eta vs tors. theta energy: -101.705
Dist. restrs. and SS energy: 1.152 (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: 1
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -1130.758388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.758388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.328847 (E_RNA)
where:
Base-Base interactions energy: -811.199
where: short stacking energy: -324.762
Base-Backbone interact. energy: -0.510
local terms energy: -319.620070
where:
bonds (distance) C4'-P energy: -52.403
bonds (distance) P-C4' energy: -58.449
flat angles C4'-P-C4' energy: -77.211
flat angles P-C4'-P energy: -50.760
tors. eta vs tors. theta energy: -80.797
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: 8
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -1103.648069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.648069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.467685 (E_RNA)
where:
Base-Base interactions energy: -771.028
where: short stacking energy: -313.218
Base-Backbone interact. energy: -1.284
local terms energy: -332.156440
where:
bonds (distance) C4'-P energy: -55.331
bonds (distance) P-C4' energy: -68.097
flat angles C4'-P-C4' energy: -70.094
flat angles P-C4'-P energy: -49.773
tors. eta vs tors. theta energy: -88.861
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: 7, replica: 4
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -1080.372772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.372772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.949047 (E_RNA)
where:
Base-Base interactions energy: -769.386
where: short stacking energy: -313.214
Base-Backbone interact. energy: -1.327
local terms energy: -311.235468
where:
bonds (distance) C4'-P energy: -54.849
bonds (distance) P-C4' energy: -63.209
flat angles C4'-P-C4' energy: -63.356
flat angles P-C4'-P energy: -35.578
tors. eta vs tors. theta energy: -94.243
Dist. restrs. and SS energy: 1.576 (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: 3
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -1009.535965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.535965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.987379 (E_RNA)
where:
Base-Base interactions energy: -712.312
where: short stacking energy: -290.373
Base-Backbone interact. energy: -0.637
local terms energy: -298.037893
where:
bonds (distance) C4'-P energy: -60.741
bonds (distance) P-C4' energy: -52.325
flat angles C4'-P-C4' energy: -63.194
flat angles P-C4'-P energy: -48.590
tors. eta vs tors. theta energy: -73.189
Dist. restrs. and SS energy: 1.451 (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: 5
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -977.876796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.876796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.258462 (E_RNA)
where:
Base-Base interactions energy: -697.446
where: short stacking energy: -276.008
Base-Backbone interact. energy: -1.108
local terms energy: -279.704565
where:
bonds (distance) C4'-P energy: -49.718
bonds (distance) P-C4' energy: -51.326
flat angles C4'-P-C4' energy: -68.604
flat angles P-C4'-P energy: -38.391
tors. eta vs tors. theta energy: -71.665
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: 2
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -903.478527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.478527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.015170 (E_RNA)
where:
Base-Base interactions energy: -650.030
where: short stacking energy: -264.843
Base-Backbone interact. energy: 3.063
local terms energy: -260.047855
where:
bonds (distance) C4'-P energy: -50.329
bonds (distance) P-C4' energy: -54.826
flat angles C4'-P-C4' energy: -57.281
flat angles P-C4'-P energy: -29.929
tors. eta vs tors. theta energy: -67.682
Dist. restrs. and SS energy: 3.537 (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: 10
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1350.864645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.864645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1351.712520 (E_RNA)
where:
Base-Base interactions energy: -969.238
where: short stacking energy: -394.533
Base-Backbone interact. energy: -4.295
local terms energy: -378.179589
where:
bonds (distance) C4'-P energy: -61.019
bonds (distance) P-C4' energy: -71.171
flat angles C4'-P-C4' energy: -71.751
flat angles P-C4'-P energy: -58.318
tors. eta vs tors. theta energy: -115.920
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: 7
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -1256.499926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.499926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.595152 (E_RNA)
where:
Base-Base interactions energy: -881.549
where: short stacking energy: -369.609
Base-Backbone interact. energy: -0.337
local terms energy: -375.709447
where:
bonds (distance) C4'-P energy: -74.509
bonds (distance) P-C4' energy: -62.817
flat angles C4'-P-C4' energy: -77.339
flat angles P-C4'-P energy: -49.309
tors. eta vs tors. theta energy: -111.736
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: 3, replica: 9
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -1262.748857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.748857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.474933 (E_RNA)
where:
Base-Base interactions energy: -912.737
where: short stacking energy: -371.383
Base-Backbone interact. energy: -1.249
local terms energy: -349.488932
where:
bonds (distance) C4'-P energy: -56.771
bonds (distance) P-C4' energy: -66.839
flat angles C4'-P-C4' energy: -73.686
flat angles P-C4'-P energy: -55.043
tors. eta vs tors. theta energy: -97.151
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: 365
Temperature: 1.050000
Total energy: -1162.488665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.488665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.977309 (E_RNA)
where:
Base-Base interactions energy: -831.582
where: short stacking energy: -343.154
Base-Backbone interact. energy: 1.027
local terms energy: -333.421830
where:
bonds (distance) C4'-P energy: -55.543
bonds (distance) P-C4' energy: -64.911
flat angles C4'-P-C4' energy: -71.263
flat angles P-C4'-P energy: -51.949
tors. eta vs tors. theta energy: -89.756
Dist. restrs. and SS energy: 1.489 (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: 6
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -1129.232743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.232743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.562008 (E_RNA)
where:
Base-Base interactions energy: -794.103
where: short stacking energy: -351.586
Base-Backbone interact. energy: -0.233
local terms energy: -336.225627
where:
bonds (distance) C4'-P energy: -55.822
bonds (distance) P-C4' energy: -56.971
flat angles C4'-P-C4' energy: -71.922
flat angles P-C4'-P energy: -54.493
tors. eta vs tors. theta energy: -97.018
Dist. restrs. and SS energy: 1.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -1107.411265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.411265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.854023 (E_RNA)
where:
Base-Base interactions energy: -794.300
where: short stacking energy: -323.552
Base-Backbone interact. energy: -1.231
local terms energy: -313.322836
where:
bonds (distance) C4'-P energy: -54.004
bonds (distance) P-C4' energy: -60.786
flat angles C4'-P-C4' energy: -68.264
flat angles P-C4'-P energy: -41.065
tors. eta vs tors. theta energy: -89.203
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -1074.751497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.751497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.313677 (E_RNA)
where:
Base-Base interactions energy: -769.660
where: short stacking energy: -307.231
Base-Backbone interact. energy: -1.384
local terms energy: -304.268858
where:
bonds (distance) C4'-P energy: -48.464
bonds (distance) P-C4' energy: -55.154
flat angles C4'-P-C4' energy: -69.093
flat angles P-C4'-P energy: -52.221
tors. eta vs tors. theta energy: -79.337
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -1020.907847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.907847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.004807 (E_RNA)
where:
Base-Base interactions energy: -718.669
where: short stacking energy: -293.703
Base-Backbone interact. energy: 1.686
local terms energy: -305.022674
where:
bonds (distance) C4'-P energy: -59.167
bonds (distance) P-C4' energy: -60.781
flat angles C4'-P-C4' energy: -55.238
flat angles P-C4'-P energy: -50.696
tors. eta vs tors. theta energy: -79.140
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: 9, replica: 5
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -1010.437086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.437086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.027172 (E_RNA)
where:
Base-Base interactions energy: -719.937
where: short stacking energy: -297.329
Base-Backbone interact. energy: 2.851
local terms energy: -294.941129
where:
bonds (distance) C4'-P energy: -63.022
bonds (distance) P-C4' energy: -54.029
flat angles C4'-P-C4' energy: -60.309
flat angles P-C4'-P energy: -40.308
tors. eta vs tors. theta energy: -77.274
Dist. restrs. and SS energy: 1.590 (S_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: 365
Temperature: 1.350000
Total energy: -944.796622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.796622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.113161 (E_RNA)
where:
Base-Base interactions energy: -675.681
where: short stacking energy: -275.004
Base-Backbone interact. energy: 3.964
local terms energy: -275.396515
where:
bonds (distance) C4'-P energy: -41.596
bonds (distance) P-C4' energy: -52.896
flat angles C4'-P-C4' energy: -67.613
flat angles P-C4'-P energy: -42.150
tors. eta vs tors. theta energy: -71.143
Dist. restrs. and SS energy: 2.317 (S_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: -1349.473279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.473279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.906806 (E_RNA)
where:
Base-Base interactions energy: -967.039
where: short stacking energy: -382.568
Base-Backbone interact. energy: -2.399
local terms energy: -380.468647
where:
bonds (distance) C4'-P energy: -69.720
bonds (distance) P-C4' energy: -64.669
flat angles C4'-P-C4' energy: -83.118
flat angles P-C4'-P energy: -55.910
tors. eta vs tors. theta energy: -107.052
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: 2, replica: 7
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -1295.958124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.958124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.680779 (E_RNA)
where:
Base-Base interactions energy: -907.943
where: short stacking energy: -385.792
Base-Backbone interact. energy: -0.686
local terms energy: -388.051310
where:
bonds (distance) C4'-P energy: -73.867
bonds (distance) P-C4' energy: -66.095
flat angles C4'-P-C4' energy: -78.266
flat angles P-C4'-P energy: -56.258
tors. eta vs tors. theta energy: -113.565
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: 3, replica: 9
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -1255.756870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.756870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.301808 (E_RNA)
where:
Base-Base interactions energy: -888.716
where: short stacking energy: -358.115
Base-Backbone interact. energy: 1.345
local terms energy: -370.930555
where:
bonds (distance) C4'-P energy: -57.811
bonds (distance) P-C4' energy: -76.907
flat angles C4'-P-C4' energy: -74.326
flat angles P-C4'-P energy: -51.940
tors. eta vs tors. theta energy: -109.946
Dist. restrs. and SS energy: 2.545 (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: 1
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -1158.624604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.624604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.199404 (E_RNA)
where:
Base-Base interactions energy: -816.345
where: short stacking energy: -343.112
Base-Backbone interact. energy: -0.544
local terms energy: -343.309952
where:
bonds (distance) C4'-P energy: -59.280
bonds (distance) P-C4' energy: -62.953
flat angles C4'-P-C4' energy: -75.659
flat angles P-C4'-P energy: -50.367
tors. eta vs tors. theta energy: -95.051
Dist. restrs. and SS energy: 1.575 (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: 6
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -1125.857680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.857680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.973297 (E_RNA)
where:
Base-Base interactions energy: -795.647
where: short stacking energy: -346.373
Base-Backbone interact. energy: -0.454
local terms energy: -330.872513
where:
bonds (distance) C4'-P energy: -50.296
bonds (distance) P-C4' energy: -66.562
flat angles C4'-P-C4' energy: -72.553
flat angles P-C4'-P energy: -41.012
tors. eta vs tors. theta energy: -100.449
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: 6, replica: 8
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -1121.263142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.263142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.387851 (E_RNA)
where:
Base-Base interactions energy: -783.897
where: short stacking energy: -319.719
Base-Backbone interact. energy: 0.654
local terms energy: -339.145188
where:
bonds (distance) C4'-P energy: -59.647
bonds (distance) P-C4' energy: -61.290
flat angles C4'-P-C4' energy: -69.737
flat angles P-C4'-P energy: -55.858
tors. eta vs tors. theta energy: -92.613
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: 7, replica: 4
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -1055.967897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.967897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.358585 (E_RNA)
where:
Base-Base interactions energy: -755.523
where: short stacking energy: -304.125
Base-Backbone interact. energy: -1.349
local terms energy: -299.486913
where:
bonds (distance) C4'-P energy: -48.748
bonds (distance) P-C4' energy: -68.601
flat angles C4'-P-C4' energy: -64.518
flat angles P-C4'-P energy: -35.225
tors. eta vs tors. theta energy: -82.395
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: 366
Temperature: 1.250000
Total energy: -1019.458495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.458495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.365711 (E_RNA)
where:
Base-Base interactions energy: -712.055
where: short stacking energy: -301.488
Base-Backbone interact. energy: 1.452
local terms energy: -309.763022
where:
bonds (distance) C4'-P energy: -60.794
bonds (distance) P-C4' energy: -60.937
flat angles C4'-P-C4' energy: -61.269
flat angles P-C4'-P energy: -42.119
tors. eta vs tors. theta energy: -84.643
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: 9, replica: 2
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -983.550301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.550301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.429625 (E_RNA)
where:
Base-Base interactions energy: -695.206
where: short stacking energy: -284.276
Base-Backbone interact. energy: 1.937
local terms energy: -292.161095
where:
bonds (distance) C4'-P energy: -55.655
bonds (distance) P-C4' energy: -60.285
flat angles C4'-P-C4' energy: -65.625
flat angles P-C4'-P energy: -37.631
tors. eta vs tors. theta energy: -72.965
Dist. restrs. and SS energy: 1.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -963.997165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.997165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.259559 (E_RNA)
where:
Base-Base interactions energy: -705.379
where: short stacking energy: -274.239
Base-Backbone interact. energy: -0.770
local terms energy: -259.111077
where:
bonds (distance) C4'-P energy: -54.474
bonds (distance) P-C4' energy: -43.704
flat angles C4'-P-C4' energy: -60.873
flat angles P-C4'-P energy: -39.339
tors. eta vs tors. theta energy: -60.721
Dist. restrs. and SS energy: 1.262 (S_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: -1343.821833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.821833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.343173 (E_RNA)
where:
Base-Base interactions energy: -963.049
where: short stacking energy: -377.964
Base-Backbone interact. energy: -2.556
local terms energy: -378.738905
where:
bonds (distance) C4'-P energy: -67.999
bonds (distance) P-C4' energy: -66.004
flat angles C4'-P-C4' energy: -84.622
flat angles P-C4'-P energy: -48.405
tors. eta vs tors. theta energy: -111.708
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: 7
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -1285.005033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1285.005033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.028296 (E_RNA)
where:
Base-Base interactions energy: -907.711
where: short stacking energy: -376.136
Base-Backbone interact. energy: -1.195
local terms energy: -377.122092
where:
bonds (distance) C4'-P energy: -64.589
bonds (distance) P-C4' energy: -65.509
flat angles C4'-P-C4' energy: -83.912
flat angles P-C4'-P energy: -51.861
tors. eta vs tors. theta energy: -111.252
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: 3, replica: 9
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -1246.494378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.494378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.074037 (E_RNA)
where:
Base-Base interactions energy: -894.754
where: short stacking energy: -350.462
Base-Backbone interact. energy: -1.219
local terms energy: -351.100697
where:
bonds (distance) C4'-P energy: -60.802
bonds (distance) P-C4' energy: -67.919
flat angles C4'-P-C4' energy: -73.121
flat angles P-C4'-P energy: -55.272
tors. eta vs tors. theta energy: -93.987
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -1158.769488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.769488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.529207 (E_RNA)
where:
Base-Base interactions energy: -817.607
where: short stacking energy: -328.411
Base-Backbone interact. energy: -1.240
local terms energy: -340.682602
where:
bonds (distance) C4'-P energy: -66.574
bonds (distance) P-C4' energy: -68.221
flat angles C4'-P-C4' energy: -69.143
flat angles P-C4'-P energy: -48.000
tors. eta vs tors. theta energy: -88.745
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: 5, replica: 6
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -1106.888384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.888384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.860784 (E_RNA)
where:
Base-Base interactions energy: -779.082
where: short stacking energy: -314.809
Base-Backbone interact. energy: -0.328
local terms energy: -328.450277
where:
bonds (distance) C4'-P energy: -54.680
bonds (distance) P-C4' energy: -72.925
flat angles C4'-P-C4' energy: -70.296
flat angles P-C4'-P energy: -44.189
tors. eta vs tors. theta energy: -86.359
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: 6, replica: 8
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -1145.800402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.800402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.964912 (E_RNA)
where:
Base-Base interactions energy: -816.319
where: short stacking energy: -330.902
Base-Backbone interact. energy: -0.210
local terms energy: -330.436386
where:
bonds (distance) C4'-P energy: -57.369
bonds (distance) P-C4' energy: -65.818
flat angles C4'-P-C4' energy: -59.945
flat angles P-C4'-P energy: -49.649
tors. eta vs tors. theta energy: -97.655
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -1044.032441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.032441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.700312 (E_RNA)
where:
Base-Base interactions energy: -736.721
where: short stacking energy: -298.887
Base-Backbone interact. energy: -0.029
local terms energy: -307.949579
where:
bonds (distance) C4'-P energy: -58.327
bonds (distance) P-C4' energy: -59.664
flat angles C4'-P-C4' energy: -67.002
flat angles P-C4'-P energy: -45.254
tors. eta vs tors. theta energy: -77.702
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: 8, replica: 2
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -1033.821178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.821178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.863247 (E_RNA)
where:
Base-Base interactions energy: -739.951
where: short stacking energy: -307.900
Base-Backbone interact. energy: -1.795
local terms energy: -294.117959
where:
bonds (distance) C4'-P energy: -57.293
bonds (distance) P-C4' energy: -56.890
flat angles C4'-P-C4' energy: -54.348
flat angles P-C4'-P energy: -51.733
tors. eta vs tors. theta energy: -73.853
Dist. restrs. and SS energy: 2.042 (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: 3
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -1013.488220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.488220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.754465 (E_RNA)
where:
Base-Base interactions energy: -722.283
where: short stacking energy: -297.751
Base-Backbone interact. energy: 0.641
local terms energy: -294.111747
where:
bonds (distance) C4'-P energy: -44.449
bonds (distance) P-C4' energy: -49.862
flat angles C4'-P-C4' energy: -72.353
flat angles P-C4'-P energy: -47.428
tors. eta vs tors. theta energy: -80.020
Dist. restrs. and SS energy: 2.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -959.827862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.827862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.551543 (E_RNA)
where:
Base-Base interactions energy: -703.998
where: short stacking energy: -276.942
Base-Backbone interact. energy: -1.172
local terms energy: -255.381795
where:
bonds (distance) C4'-P energy: -53.961
bonds (distance) P-C4' energy: -44.799
flat angles C4'-P-C4' energy: -50.041
flat angles P-C4'-P energy: -32.823
tors. eta vs tors. theta energy: -73.758
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: 10
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1356.699241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.699241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.823908 (E_RNA)
where:
Base-Base interactions energy: -966.889
where: short stacking energy: -399.769
Base-Backbone interact. energy: -2.012
local terms energy: -388.923453
where:
bonds (distance) C4'-P energy: -63.983
bonds (distance) P-C4' energy: -74.914
flat angles C4'-P-C4' energy: -82.399
flat angles P-C4'-P energy: -54.128
tors. eta vs tors. theta energy: -113.499
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: 7
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -1261.367806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.367806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.949706 (E_RNA)
where:
Base-Base interactions energy: -890.113
where: short stacking energy: -380.867
Base-Backbone interact. energy: -0.391
local terms energy: -372.445324
where:
bonds (distance) C4'-P energy: -57.140
bonds (distance) P-C4' energy: -69.649
flat angles C4'-P-C4' energy: -80.103
flat angles P-C4'-P energy: -57.185
tors. eta vs tors. theta energy: -108.368
Dist. restrs. and SS energy: 1.582 (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: 9
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -1277.126967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.126967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.087442 (E_RNA)
where:
Base-Base interactions energy: -918.047
where: short stacking energy: -372.287
Base-Backbone interact. energy: -0.558
local terms energy: -360.482599
where:
bonds (distance) C4'-P energy: -67.151
bonds (distance) P-C4' energy: -57.469
flat angles C4'-P-C4' energy: -78.909
flat angles P-C4'-P energy: -54.941
tors. eta vs tors. theta energy: -102.013
Dist. restrs. and SS energy: 1.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -1180.546612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.546612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.140933 (E_RNA)
where:
Base-Base interactions energy: -841.629
where: short stacking energy: -355.811
Base-Backbone interact. energy: -3.001
local terms energy: -336.510511
where:
bonds (distance) C4'-P energy: -53.464
bonds (distance) P-C4' energy: -70.748
flat angles C4'-P-C4' energy: -69.181
flat angles P-C4'-P energy: -47.077
tors. eta vs tors. theta energy: -96.040
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: 5, replica: 8
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -1150.858627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.858627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.611037 (E_RNA)
where:
Base-Base interactions energy: -813.466
where: short stacking energy: -334.283
Base-Backbone interact. energy: -0.825
local terms energy: -337.319953
where:
bonds (distance) C4'-P energy: -62.354
bonds (distance) P-C4' energy: -59.430
flat angles C4'-P-C4' energy: -75.598
flat angles P-C4'-P energy: -49.488
tors. eta vs tors. theta energy: -90.451
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: 6, replica: 6
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -1102.840658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.840658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.613227 (E_RNA)
where:
Base-Base interactions energy: -783.039
where: short stacking energy: -330.362
Base-Backbone interact. energy: -0.632
local terms energy: -319.941916
where:
bonds (distance) C4'-P energy: -51.281
bonds (distance) P-C4' energy: -65.043
flat angles C4'-P-C4' energy: -59.922
flat angles P-C4'-P energy: -53.935
tors. eta vs tors. theta energy: -89.761
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: 7, replica: 2
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -996.202993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.202993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.111037 (E_RNA)
where:
Base-Base interactions energy: -711.034
where: short stacking energy: -282.809
Base-Backbone interact. energy: 1.296
local terms energy: -288.373343
where:
bonds (distance) C4'-P energy: -62.845
bonds (distance) P-C4' energy: -55.386
flat angles C4'-P-C4' energy: -59.008
flat angles P-C4'-P energy: -32.635
tors. eta vs tors. theta energy: -78.500
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -1056.366785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.366785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.052209 (E_RNA)
where:
Base-Base interactions energy: -748.455
where: short stacking energy: -302.806
Base-Backbone interact. energy: -0.744
local terms energy: -307.852855
where:
bonds (distance) C4'-P energy: -42.278
bonds (distance) P-C4' energy: -74.477
flat angles C4'-P-C4' energy: -67.025
flat angles P-C4'-P energy: -41.722
tors. eta vs tors. theta energy: -82.350
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: 9, replica: 5
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -993.350976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.350976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.565185 (E_RNA)
where:
Base-Base interactions energy: -702.946
where: short stacking energy: -285.487
Base-Backbone interact. energy: 2.951
local terms energy: -294.570632
where:
bonds (distance) C4'-P energy: -50.076
bonds (distance) P-C4' energy: -56.678
flat angles C4'-P-C4' energy: -73.693
flat angles P-C4'-P energy: -36.772
tors. eta vs tors. theta energy: -77.351
Dist. restrs. and SS energy: 1.214 (S_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: 368
Temperature: 1.350000
Total energy: -952.778404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.778404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.011901 (E_RNA)
where:
Base-Base interactions energy: -685.119
where: short stacking energy: -289.656
Base-Backbone interact. energy: 0.182
local terms energy: -270.075702
where:
bonds (distance) C4'-P energy: -46.513
bonds (distance) P-C4' energy: -50.387
flat angles C4'-P-C4' energy: -58.672
flat angles P-C4'-P energy: -43.104
tors. eta vs tors. theta energy: -71.399
Dist. restrs. and SS energy: 2.233 (S_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: -1364.994455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.994455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.340728 (E_RNA)
where:
Base-Base interactions energy: -991.894
where: short stacking energy: -400.484
Base-Backbone interact. energy: 1.034
local terms energy: -374.480438
where:
bonds (distance) C4'-P energy: -66.087
bonds (distance) P-C4' energy: -70.541
flat angles C4'-P-C4' energy: -71.641
flat angles P-C4'-P energy: -55.539
tors. eta vs tors. theta energy: -110.672
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: 2, replica: 9
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -1289.839953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.839953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.592945 (E_RNA)
where:
Base-Base interactions energy: -921.831
where: short stacking energy: -379.335
Base-Backbone interact. energy: -0.342
local terms energy: -368.420578
where:
bonds (distance) C4'-P energy: -53.720
bonds (distance) P-C4' energy: -66.443
flat angles C4'-P-C4' energy: -80.349
flat angles P-C4'-P energy: -63.107
tors. eta vs tors. theta energy: -104.802
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: 3, replica: 7
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -1254.956102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.956102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.615430 (E_RNA)
where:
Base-Base interactions energy: -880.153
where: short stacking energy: -383.709
Base-Backbone interact. energy: -0.508
local terms energy: -374.954302
where:
bonds (distance) C4'-P energy: -61.760
bonds (distance) P-C4' energy: -67.810
flat angles C4'-P-C4' energy: -78.331
flat angles P-C4'-P energy: -51.800
tors. eta vs tors. theta energy: -115.254
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: 4, replica: 8
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -1189.597238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.597238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.972907 (E_RNA)
where:
Base-Base interactions energy: -839.983
where: short stacking energy: -347.854
Base-Backbone interact. energy: 0.373
local terms energy: -351.363354
where:
bonds (distance) C4'-P energy: -66.866
bonds (distance) P-C4' energy: -56.505
flat angles C4'-P-C4' energy: -74.703
flat angles P-C4'-P energy: -55.067
tors. eta vs tors. theta energy: -98.223
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: 5, replica: 1
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -1171.123775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.123775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.389066 (E_RNA)
where:
Base-Base interactions energy: -836.258
where: short stacking energy: -341.785
Base-Backbone interact. energy: -0.381
local terms energy: -335.749934
where:
bonds (distance) C4'-P energy: -48.248
bonds (distance) P-C4' energy: -64.255
flat angles C4'-P-C4' energy: -66.419
flat angles P-C4'-P energy: -59.460
tors. eta vs tors. theta energy: -97.367
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: 6, replica: 2
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -1048.623311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.623311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.529302 (E_RNA)
where:
Base-Base interactions energy: -733.177
where: short stacking energy: -287.017
Base-Backbone interact. energy: -0.610
local terms energy: -316.741815
where:
bonds (distance) C4'-P energy: -49.459
bonds (distance) P-C4' energy: -63.319
flat angles C4'-P-C4' energy: -72.902
flat angles P-C4'-P energy: -49.230
tors. eta vs tors. theta energy: -81.831
Dist. restrs. and SS energy: 1.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -1056.666725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.666725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.174140 (E_RNA)
where:
Base-Base interactions energy: -753.119
where: short stacking energy: -301.747
Base-Backbone interact. energy: -0.941
local terms energy: -304.113619
where:
bonds (distance) C4'-P energy: -59.137
bonds (distance) P-C4' energy: -52.487
flat angles C4'-P-C4' energy: -54.898
flat angles P-C4'-P energy: -51.532
tors. eta vs tors. theta energy: -86.060
Dist. restrs. and SS energy: 1.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -1026.878886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.878886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.652789 (E_RNA)
where:
Base-Base interactions energy: -724.871
where: short stacking energy: -290.671
Base-Backbone interact. energy: 0.804
local terms energy: -303.585029
where:
bonds (distance) C4'-P energy: -45.154
bonds (distance) P-C4' energy: -67.175
flat angles C4'-P-C4' energy: -63.392
flat angles P-C4'-P energy: -47.770
tors. eta vs tors. theta energy: -80.094
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -1004.412503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.412503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.157125 (E_RNA)
where:
Base-Base interactions energy: -717.420
where: short stacking energy: -299.712
Base-Backbone interact. energy: 5.901
local terms energy: -294.638522
where:
bonds (distance) C4'-P energy: -54.890
bonds (distance) P-C4' energy: -54.715
flat angles C4'-P-C4' energy: -67.309
flat angles P-C4'-P energy: -41.447
tors. eta vs tors. theta energy: -76.278
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: 10, replica: 3
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -913.013172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.013172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.777489 (E_RNA)
where:
Base-Base interactions energy: -635.281
where: short stacking energy: -241.458
Base-Backbone interact. energy: -0.934
local terms energy: -278.562500
where:
bonds (distance) C4'-P energy: -54.011
bonds (distance) P-C4' energy: -61.586
flat angles C4'-P-C4' energy: -60.460
flat angles P-C4'-P energy: -40.460
tors. eta vs tors. theta energy: -62.045
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: 1, replica: 10
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1361.289899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1361.289899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1362.296195 (E_RNA)
where:
Base-Base interactions energy: -976.723
where: short stacking energy: -381.633
Base-Backbone interact. energy: 0.243
local terms energy: -385.816363
where:
bonds (distance) C4'-P energy: -68.541
bonds (distance) P-C4' energy: -69.888
flat angles C4'-P-C4' energy: -76.458
flat angles P-C4'-P energy: -56.991
tors. eta vs tors. theta energy: -113.937
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -1279.972147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.972147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.598753 (E_RNA)
where:
Base-Base interactions energy: -919.550
where: short stacking energy: -378.448
Base-Backbone interact. energy: 0.667
local terms energy: -361.716188
where:
bonds (distance) C4'-P energy: -62.680
bonds (distance) P-C4' energy: -61.240
flat angles C4'-P-C4' energy: -79.926
flat angles P-C4'-P energy: -56.967
tors. eta vs tors. theta energy: -100.904
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: 3, replica: 7
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -1248.053275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.053275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.934274 (E_RNA)
where:
Base-Base interactions energy: -885.220
where: short stacking energy: -375.880
Base-Backbone interact. energy: -0.166
local terms energy: -363.549091
where:
bonds (distance) C4'-P energy: -57.877
bonds (distance) P-C4' energy: -60.336
flat angles C4'-P-C4' energy: -80.387
flat angles P-C4'-P energy: -50.415
tors. eta vs tors. theta energy: -114.534
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: 8
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -1190.645800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.645800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.286400 (E_RNA)
where:
Base-Base interactions energy: -842.052
where: short stacking energy: -337.237
Base-Backbone interact. energy: -0.897
local terms energy: -349.337012
where:
bonds (distance) C4'-P energy: -57.433
bonds (distance) P-C4' energy: -73.225
flat angles C4'-P-C4' energy: -62.830
flat angles P-C4'-P energy: -58.696
tors. eta vs tors. theta energy: -97.153
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: 5, replica: 1
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -1182.529195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.529195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.008327 (E_RNA)
where:
Base-Base interactions energy: -832.742
where: short stacking energy: -344.310
Base-Backbone interact. energy: -0.387
local terms energy: -349.878735
where:
bonds (distance) C4'-P energy: -66.971
bonds (distance) P-C4' energy: -62.969
flat angles C4'-P-C4' energy: -75.776
flat angles P-C4'-P energy: -51.894
tors. eta vs tors. theta energy: -92.270
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: 2
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -1049.339081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.339081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.644233 (E_RNA)
where:
Base-Base interactions energy: -737.704
where: short stacking energy: -324.614
Base-Backbone interact. energy: 3.273
local terms energy: -317.212764
where:
bonds (distance) C4'-P energy: -51.109
bonds (distance) P-C4' energy: -61.976
flat angles C4'-P-C4' energy: -58.819
flat angles P-C4'-P energy: -53.261
tors. eta vs tors. theta energy: -92.048
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -1055.306589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.306589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.399379 (E_RNA)
where:
Base-Base interactions energy: -737.090
where: short stacking energy: -300.691
Base-Backbone interact. energy: -0.551
local terms energy: -318.759197
where:
bonds (distance) C4'-P energy: -65.481
bonds (distance) P-C4' energy: -59.917
flat angles C4'-P-C4' energy: -61.269
flat angles P-C4'-P energy: -49.651
tors. eta vs tors. theta energy: -82.441
Dist. restrs. and SS energy: 1.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -1037.250863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.250863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.088536 (E_RNA)
where:
Base-Base interactions energy: -757.052
where: short stacking energy: -306.350
Base-Backbone interact. energy: -0.519
local terms energy: -280.517697
where:
bonds (distance) C4'-P energy: -48.889
bonds (distance) P-C4' energy: -53.584
flat angles C4'-P-C4' energy: -57.872
flat angles P-C4'-P energy: -39.596
tors. eta vs tors. theta energy: -80.577
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: 9, replica: 3
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -949.213396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.213396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.873348 (E_RNA)
where:
Base-Base interactions energy: -668.346
where: short stacking energy: -264.958
Base-Backbone interact. energy: 3.157
local terms energy: -285.684655
where:
bonds (distance) C4'-P energy: -59.508
bonds (distance) P-C4' energy: -61.293
flat angles C4'-P-C4' energy: -63.783
flat angles P-C4'-P energy: -39.282
tors. eta vs tors. theta energy: -61.819
Dist. restrs. and SS energy: 1.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -961.919062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.919062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.982369 (E_RNA)
where:
Base-Base interactions energy: -670.554
where: short stacking energy: -265.993
Base-Backbone interact. energy: -0.893
local terms energy: -291.534462
where:
bonds (distance) C4'-P energy: -61.205
bonds (distance) P-C4' energy: -49.381
flat angles C4'-P-C4' energy: -65.519
flat angles P-C4'-P energy: -40.576
tors. eta vs tors. theta energy: -74.854
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: 10
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1358.499493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.499493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.925489 (E_RNA)
where:
Base-Base interactions energy: -988.681
where: short stacking energy: -398.952
Base-Backbone interact. energy: -1.663
local terms energy: -368.581794
where:
bonds (distance) C4'-P energy: -55.977
bonds (distance) P-C4' energy: -62.768
flat angles C4'-P-C4' energy: -84.126
flat angles P-C4'-P energy: -54.265
tors. eta vs tors. theta energy: -111.446
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: 9
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -1292.612164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1292.612164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1293.368418 (E_RNA)
where:
Base-Base interactions energy: -919.274
where: short stacking energy: -379.872
Base-Backbone interact. energy: -1.075
local terms energy: -373.019513
where:
bonds (distance) C4'-P energy: -66.988
bonds (distance) P-C4' energy: -71.087
flat angles C4'-P-C4' energy: -75.412
flat angles P-C4'-P energy: -51.760
tors. eta vs tors. theta energy: -107.772
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: 3, replica: 7
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -1245.718645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.718645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.979794 (E_RNA)
where:
Base-Base interactions energy: -870.507
where: short stacking energy: -367.009
Base-Backbone interact. energy: -0.203
local terms energy: -375.270616
where:
bonds (distance) C4'-P energy: -65.581
bonds (distance) P-C4' energy: -59.284
flat angles C4'-P-C4' energy: -78.651
flat angles P-C4'-P energy: -59.533
tors. eta vs tors. theta energy: -112.221
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -1207.442146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.442146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.808750 (E_RNA)
where:
Base-Base interactions energy: -850.978
where: short stacking energy: -363.826
Base-Backbone interact. energy: -0.146
local terms energy: -357.684275
where:
bonds (distance) C4'-P energy: -56.146
bonds (distance) P-C4' energy: -66.966
flat angles C4'-P-C4' energy: -75.615
flat angles P-C4'-P energy: -51.569
tors. eta vs tors. theta energy: -107.389
Dist. restrs. and SS energy: 1.367 (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: 1
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -1166.709101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.709101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.372562 (E_RNA)
where:
Base-Base interactions energy: -836.195
where: short stacking energy: -342.794
Base-Backbone interact. energy: -0.582
local terms energy: -330.595666
where:
bonds (distance) C4'-P energy: -51.804
bonds (distance) P-C4' energy: -60.365
flat angles C4'-P-C4' energy: -75.783
flat angles P-C4'-P energy: -45.798
tors. eta vs tors. theta energy: -96.846
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: 6, replica: 4
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -1075.747475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.747475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.735797 (E_RNA)
where:
Base-Base interactions energy: -754.311
where: short stacking energy: -316.435
Base-Backbone interact. energy: -0.942
local terms energy: -321.483123
where:
bonds (distance) C4'-P energy: -60.823
bonds (distance) P-C4' energy: -57.098
flat angles C4'-P-C4' energy: -64.379
flat angles P-C4'-P energy: -53.913
tors. eta vs tors. theta energy: -85.270
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: 7, replica: 2
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -1017.490273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.490273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.108731 (E_RNA)
where:
Base-Base interactions energy: -717.875
where: short stacking energy: -296.491
Base-Backbone interact. energy: 5.374
local terms energy: -306.607359
where:
bonds (distance) C4'-P energy: -52.110
bonds (distance) P-C4' energy: -66.067
flat angles C4'-P-C4' energy: -62.717
flat angles P-C4'-P energy: -42.244
tors. eta vs tors. theta energy: -83.470
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -1033.699991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.699991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.996061 (E_RNA)
where:
Base-Base interactions energy: -745.700
where: short stacking energy: -295.340
Base-Backbone interact. energy: -2.285
local terms energy: -287.010718
where:
bonds (distance) C4'-P energy: -56.323
bonds (distance) P-C4' energy: -58.716
flat angles C4'-P-C4' energy: -58.001
flat angles P-C4'-P energy: -37.862
tors. eta vs tors. theta energy: -76.109
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: 3
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -950.214238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.214238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.352748 (E_RNA)
where:
Base-Base interactions energy: -660.729
where: short stacking energy: -259.063
Base-Backbone interact. energy: -1.161
local terms energy: -289.463160
where:
bonds (distance) C4'-P energy: -52.693
bonds (distance) P-C4' energy: -63.935
flat angles C4'-P-C4' energy: -60.111
flat angles P-C4'-P energy: -43.005
tors. eta vs tors. theta energy: -69.719
Dist. restrs. and SS energy: 1.139 (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: 5
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -991.669336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.669336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.975124 (E_RNA)
where:
Base-Base interactions energy: -692.063
where: short stacking energy: -273.902
Base-Backbone interact. energy: -0.852
local terms energy: -300.060682
where:
bonds (distance) C4'-P energy: -61.936
bonds (distance) P-C4' energy: -60.020
flat angles C4'-P-C4' energy: -54.304
flat angles P-C4'-P energy: -49.198
tors. eta vs tors. theta energy: -74.604
Dist. restrs. and SS energy: 1.306 (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: 10
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1356.244330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.244330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.490941 (E_RNA)
where:
Base-Base interactions energy: -987.446
where: short stacking energy: -383.996
Base-Backbone interact. energy: -1.812
local terms energy: -367.232820
where:
bonds (distance) C4'-P energy: -72.109
bonds (distance) P-C4' energy: -58.018
flat angles C4'-P-C4' energy: -78.668
flat angles P-C4'-P energy: -53.748
tors. eta vs tors. theta energy: -104.690
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -1281.983060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.983060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.679849 (E_RNA)
where:
Base-Base interactions energy: -916.817
where: short stacking energy: -381.343
Base-Backbone interact. energy: -1.155
local terms energy: -366.321803
where:
bonds (distance) C4'-P energy: -64.282
bonds (distance) P-C4' energy: -64.537
flat angles C4'-P-C4' energy: -81.833
flat angles P-C4'-P energy: -52.347
tors. eta vs tors. theta energy: -103.323
Dist. restrs. and SS energy: 1.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -1199.986546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.986546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.579062 (E_RNA)
where:
Base-Base interactions energy: -841.466
where: short stacking energy: -354.320
Base-Backbone interact. energy: -1.180
local terms energy: -357.933215
where:
bonds (distance) C4'-P energy: -62.321
bonds (distance) P-C4' energy: -70.148
flat angles C4'-P-C4' energy: -78.789
flat angles P-C4'-P energy: -50.380
tors. eta vs tors. theta energy: -96.295
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: 4, replica: 7
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -1211.027300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.027300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.407561 (E_RNA)
where:
Base-Base interactions energy: -854.956
where: short stacking energy: -375.724
Base-Backbone interact. energy: -0.518
local terms energy: -355.933672
where:
bonds (distance) C4'-P energy: -57.682
bonds (distance) P-C4' energy: -72.318
flat angles C4'-P-C4' energy: -78.533
flat angles P-C4'-P energy: -41.466
tors. eta vs tors. theta energy: -105.934
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -1162.564256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.564256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.923624 (E_RNA)
where:
Base-Base interactions energy: -822.974
where: short stacking energy: -342.058
Base-Backbone interact. energy: -2.326
local terms energy: -338.623120
where:
bonds (distance) C4'-P energy: -63.485
bonds (distance) P-C4' energy: -61.680
flat angles C4'-P-C4' energy: -69.635
flat angles P-C4'-P energy: -48.641
tors. eta vs tors. theta energy: -95.182
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: 6, replica: 4
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -1098.253609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.253609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.225744 (E_RNA)
where:
Base-Base interactions energy: -764.260
where: short stacking energy: -312.647
Base-Backbone interact. energy: -3.004
local terms energy: -331.961613
where:
bonds (distance) C4'-P energy: -56.181
bonds (distance) P-C4' energy: -60.957
flat angles C4'-P-C4' energy: -73.522
flat angles P-C4'-P energy: -50.601
tors. eta vs tors. theta energy: -90.700
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: 6
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -1023.229870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.229870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.552503 (E_RNA)
where:
Base-Base interactions energy: -717.752
where: short stacking energy: -282.112
Base-Backbone interact. energy: 2.429
local terms energy: -309.229932
where:
bonds (distance) C4'-P energy: -47.678
bonds (distance) P-C4' energy: -58.500
flat angles C4'-P-C4' energy: -74.587
flat angles P-C4'-P energy: -50.730
tors. eta vs tors. theta energy: -77.736
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: 8, replica: 2
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -977.415589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.415589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.485436 (E_RNA)
where:
Base-Base interactions energy: -708.736
where: short stacking energy: -297.678
Base-Backbone interact. energy: 0.862
local terms energy: -270.611927
where:
bonds (distance) C4'-P energy: -49.084
bonds (distance) P-C4' energy: -56.605
flat angles C4'-P-C4' energy: -57.134
flat angles P-C4'-P energy: -37.524
tors. eta vs tors. theta energy: -70.265
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: 9, replica: 5
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -1007.644997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.644997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.402993 (E_RNA)
where:
Base-Base interactions energy: -716.609
where: short stacking energy: -285.476
Base-Backbone interact. energy: -1.170
local terms energy: -290.624692
where:
bonds (distance) C4'-P energy: -54.206
bonds (distance) P-C4' energy: -60.923
flat angles C4'-P-C4' energy: -59.974
flat angles P-C4'-P energy: -43.432
tors. eta vs tors. theta energy: -72.089
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: 10, replica: 3
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -941.379536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.379536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.149970 (E_RNA)
where:
Base-Base interactions energy: -692.024
where: short stacking energy: -258.716
Base-Backbone interact. energy: 0.704
local terms energy: -250.830364
where:
bonds (distance) C4'-P energy: -47.370
bonds (distance) P-C4' energy: -43.550
flat angles C4'-P-C4' energy: -58.489
flat angles P-C4'-P energy: -40.976
tors. eta vs tors. theta energy: -60.446
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1357.668315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.668315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.873830 (E_RNA)
where:
Base-Base interactions energy: -975.557
where: short stacking energy: -387.186
Base-Backbone interact. energy: -3.139
local terms energy: -380.177716
where:
bonds (distance) C4'-P energy: -68.607
bonds (distance) P-C4' energy: -53.848
flat angles C4'-P-C4' energy: -79.209
flat angles P-C4'-P energy: -59.779
tors. eta vs tors. theta energy: -118.736
Dist. restrs. and SS energy: 1.206 (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: 9
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -1284.508154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.508154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.988947 (E_RNA)
where:
Base-Base interactions energy: -907.141
where: short stacking energy: -367.294
Base-Backbone interact. energy: -1.077
local terms energy: -377.802306
where:
bonds (distance) C4'-P energy: -78.148
bonds (distance) P-C4' energy: -69.643
flat angles C4'-P-C4' energy: -72.380
flat angles P-C4'-P energy: -49.406
tors. eta vs tors. theta energy: -108.226
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -1186.912055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.912055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.710828 (E_RNA)
where:
Base-Base interactions energy: -834.407
where: short stacking energy: -349.978
Base-Backbone interact. energy: 0.793
local terms energy: -354.097280
where:
bonds (distance) C4'-P energy: -60.327
bonds (distance) P-C4' energy: -67.367
flat angles C4'-P-C4' energy: -77.943
flat angles P-C4'-P energy: -47.129
tors. eta vs tors. theta energy: -101.331
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: 4, replica: 7
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -1216.880827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.880827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.967831 (E_RNA)
where:
Base-Base interactions energy: -852.064
where: short stacking energy: -350.136
Base-Backbone interact. energy: -1.060
local terms energy: -364.843532
where:
bonds (distance) C4'-P energy: -63.997
bonds (distance) P-C4' energy: -68.486
flat angles C4'-P-C4' energy: -78.554
flat angles P-C4'-P energy: -52.417
tors. eta vs tors. theta energy: -101.389
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: 1
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -1182.051382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.051382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.908387 (E_RNA)
where:
Base-Base interactions energy: -847.957
where: short stacking energy: -353.177
Base-Backbone interact. energy: 2.154
local terms energy: -337.105146
where:
bonds (distance) C4'-P energy: -50.727
bonds (distance) P-C4' energy: -60.567
flat angles C4'-P-C4' energy: -68.692
flat angles P-C4'-P energy: -52.596
tors. eta vs tors. theta energy: -104.523
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: 6, replica: 6
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -1076.352417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.352417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.807556 (E_RNA)
where:
Base-Base interactions energy: -769.901
where: short stacking energy: -325.371
Base-Backbone interact. energy: -0.152
local terms energy: -307.754971
where:
bonds (distance) C4'-P energy: -51.673
bonds (distance) P-C4' energy: -54.459
flat angles C4'-P-C4' energy: -66.379
flat angles P-C4'-P energy: -41.830
tors. eta vs tors. theta energy: -93.415
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: 7, replica: 4
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -1046.021260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.021260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.763086 (E_RNA)
where:
Base-Base interactions energy: -746.405
where: short stacking energy: -313.913
Base-Backbone interact. energy: -0.999
local terms energy: -299.359996
where:
bonds (distance) C4'-P energy: -53.023
bonds (distance) P-C4' energy: -58.283
flat angles C4'-P-C4' energy: -64.092
flat angles P-C4'-P energy: -45.160
tors. eta vs tors. theta energy: -78.801
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: 5
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -1044.181946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.181946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.157278 (E_RNA)
where:
Base-Base interactions energy: -720.876
where: short stacking energy: -312.100
Base-Backbone interact. energy: -0.325
local terms energy: -324.956980
where:
bonds (distance) C4'-P energy: -62.607
bonds (distance) P-C4' energy: -62.939
flat angles C4'-P-C4' energy: -69.513
flat angles P-C4'-P energy: -43.591
tors. eta vs tors. theta energy: -86.307
Dist. restrs. and SS energy: 1.975 (S_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: 373
Temperature: 1.300000
Total energy: -940.591329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.591329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.712196 (E_RNA)
where:
Base-Base interactions energy: -665.813
where: short stacking energy: -277.574
Base-Backbone interact. energy: 2.275
local terms energy: -283.174083
where:
bonds (distance) C4'-P energy: -59.901
bonds (distance) P-C4' energy: -49.292
flat angles C4'-P-C4' energy: -60.967
flat angles P-C4'-P energy: -35.583
tors. eta vs tors. theta energy: -77.431
Dist. restrs. and SS energy: 6.121 (S_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: 373
Temperature: 1.350000
Total energy: -944.522125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.522125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.235342 (E_RNA)
where:
Base-Base interactions energy: -673.677
where: short stacking energy: -279.697
Base-Backbone interact. energy: 3.961
local terms energy: -276.519993
where:
bonds (distance) C4'-P energy: -47.954
bonds (distance) P-C4' energy: -64.052
flat angles C4'-P-C4' energy: -54.674
flat angles P-C4'-P energy: -43.363
tors. eta vs tors. theta energy: -66.476
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1358.313518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.313518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1358.697743 (E_RNA)
where:
Base-Base interactions energy: -982.859
where: short stacking energy: -397.182
Base-Backbone interact. energy: -1.998
local terms energy: -373.840185
where:
bonds (distance) C4'-P energy: -63.529
bonds (distance) P-C4' energy: -66.801
flat angles C4'-P-C4' energy: -75.920
flat angles P-C4'-P energy: -55.752
tors. eta vs tors. theta energy: -111.839
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: 2, replica: 9
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -1282.818707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.818707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.632060 (E_RNA)
where:
Base-Base interactions energy: -923.922
where: short stacking energy: -374.106
Base-Backbone interact. energy: -0.785
local terms energy: -358.925019
where:
bonds (distance) C4'-P energy: -60.237
bonds (distance) P-C4' energy: -60.324
flat angles C4'-P-C4' energy: -78.813
flat angles P-C4'-P energy: -56.654
tors. eta vs tors. theta energy: -102.898
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -1259.452785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.452785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.766051 (E_RNA)
where:
Base-Base interactions energy: -882.242
where: short stacking energy: -361.038
Base-Backbone interact. energy: -0.850
local terms energy: -377.674253
where:
bonds (distance) C4'-P energy: -66.253
bonds (distance) P-C4' energy: -76.017
flat angles C4'-P-C4' energy: -75.136
flat angles P-C4'-P energy: -51.744
tors. eta vs tors. theta energy: -108.524
Dist. restrs. and SS energy: 1.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -1210.124203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.124203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.381962 (E_RNA)
where:
Base-Base interactions energy: -862.062
where: short stacking energy: -361.254
Base-Backbone interact. energy: -1.170
local terms energy: -348.150038
where:
bonds (distance) C4'-P energy: -60.968
bonds (distance) P-C4' energy: -65.659
flat angles C4'-P-C4' energy: -67.643
flat angles P-C4'-P energy: -46.404
tors. eta vs tors. theta energy: -107.475
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: 5, replica: 1
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -1170.429086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.429086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.998037 (E_RNA)
where:
Base-Base interactions energy: -828.546
where: short stacking energy: -357.719
Base-Backbone interact. energy: -0.227
local terms energy: -343.224529
where:
bonds (distance) C4'-P energy: -58.885
bonds (distance) P-C4' energy: -58.516
flat angles C4'-P-C4' energy: -74.223
flat angles P-C4'-P energy: -51.505
tors. eta vs tors. theta energy: -100.095
Dist. restrs. and SS energy: 1.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -1082.491371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.491371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.525304 (E_RNA)
where:
Base-Base interactions energy: -756.268
where: short stacking energy: -321.587
Base-Backbone interact. energy: -1.090
local terms energy: -326.168276
where:
bonds (distance) C4'-P energy: -58.250
bonds (distance) P-C4' energy: -60.976
flat angles C4'-P-C4' energy: -75.050
flat angles P-C4'-P energy: -41.578
tors. eta vs tors. theta energy: -90.314
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: 7, replica: 4
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -1061.949094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.949094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.087348 (E_RNA)
where:
Base-Base interactions energy: -751.218
where: short stacking energy: -311.022
Base-Backbone interact. energy: 2.760
local terms energy: -314.629408
where:
bonds (distance) C4'-P energy: -64.948
bonds (distance) P-C4' energy: -53.056
flat angles C4'-P-C4' energy: -60.983
flat angles P-C4'-P energy: -49.986
tors. eta vs tors. theta energy: -85.656
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: 5
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -1029.281598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.281598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.756213 (E_RNA)
where:
Base-Base interactions energy: -735.810
where: short stacking energy: -302.206
Base-Backbone interact. energy: -0.811
local terms energy: -293.135368
where:
bonds (distance) C4'-P energy: -58.042
bonds (distance) P-C4' energy: -52.210
flat angles C4'-P-C4' energy: -74.938
flat angles P-C4'-P energy: -34.210
tors. eta vs tors. theta energy: -73.736
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: 9, replica: 3
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -960.489240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.489240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.916405 (E_RNA)
where:
Base-Base interactions energy: -703.658
where: short stacking energy: -281.402
Base-Backbone interact. energy: 0.626
local terms energy: -260.883970
where:
bonds (distance) C4'-P energy: -41.445
bonds (distance) P-C4' energy: -58.418
flat angles C4'-P-C4' energy: -57.580
flat angles P-C4'-P energy: -35.000
tors. eta vs tors. theta energy: -68.440
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: 10, replica: 2
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -932.414195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.414195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.696333 (E_RNA)
where:
Base-Base interactions energy: -646.144
where: short stacking energy: -260.377
Base-Backbone interact. energy: -1.233
local terms energy: -292.319033
where:
bonds (distance) C4'-P energy: -57.506
bonds (distance) P-C4' energy: -65.321
flat angles C4'-P-C4' energy: -59.160
flat angles P-C4'-P energy: -43.646
tors. eta vs tors. theta energy: -66.685
Dist. restrs. and SS energy: 7.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1344.110140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.110140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.867025 (E_RNA)
where:
Base-Base interactions energy: -959.461
where: short stacking energy: -376.461
Base-Backbone interact. energy: -2.462
local terms energy: -382.944389
where:
bonds (distance) C4'-P energy: -72.686
bonds (distance) P-C4' energy: -65.983
flat angles C4'-P-C4' energy: -75.092
flat angles P-C4'-P energy: -57.528
tors. eta vs tors. theta energy: -111.655
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: 2, replica: 9
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -1293.443732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.443732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.143190 (E_RNA)
where:
Base-Base interactions energy: -909.686
where: short stacking energy: -372.990
Base-Backbone interact. energy: -1.379
local terms energy: -384.078000
where:
bonds (distance) C4'-P energy: -76.791
bonds (distance) P-C4' energy: -60.145
flat angles C4'-P-C4' energy: -81.989
flat angles P-C4'-P energy: -57.405
tors. eta vs tors. theta energy: -107.747
Dist. restrs. and SS energy: 1.699 (S_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: 375
Temperature: 1.000000
Total energy: -1240.089832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.089832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.124355 (E_RNA)
where:
Base-Base interactions energy: -881.932
where: short stacking energy: -357.478
Base-Backbone interact. energy: -0.953
local terms energy: -358.239286
where:
bonds (distance) C4'-P energy: -54.127
bonds (distance) P-C4' energy: -68.849
flat angles C4'-P-C4' energy: -81.275
flat angles P-C4'-P energy: -50.623
tors. eta vs tors. theta energy: -103.365
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -1215.829296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.829296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.415806 (E_RNA)
where:
Base-Base interactions energy: -859.763
where: short stacking energy: -360.609
Base-Backbone interact. energy: -0.695
local terms energy: -355.957504
where:
bonds (distance) C4'-P energy: -61.498
bonds (distance) P-C4' energy: -70.002
flat angles C4'-P-C4' energy: -71.491
flat angles P-C4'-P energy: -43.084
tors. eta vs tors. theta energy: -109.882
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: 1
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -1146.036620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.036620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.117208 (E_RNA)
where:
Base-Base interactions energy: -821.648
where: short stacking energy: -334.419
Base-Backbone interact. energy: -0.905
local terms energy: -324.564615
where:
bonds (distance) C4'-P energy: -61.731
bonds (distance) P-C4' energy: -51.245
flat angles C4'-P-C4' energy: -67.211
flat angles P-C4'-P energy: -51.965
tors. eta vs tors. theta energy: -92.413
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: 6, replica: 6
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -1079.420981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.420981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.058780 (E_RNA)
where:
Base-Base interactions energy: -765.119
where: short stacking energy: -314.637
Base-Backbone interact. energy: 0.379
local terms energy: -315.319191
where:
bonds (distance) C4'-P energy: -60.598
bonds (distance) P-C4' energy: -53.346
flat angles C4'-P-C4' energy: -69.505
flat angles P-C4'-P energy: -47.835
tors. eta vs tors. theta energy: -84.036
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: 4
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -1075.209995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.209995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.119651 (E_RNA)
where:
Base-Base interactions energy: -756.632
where: short stacking energy: -308.220
Base-Backbone interact. energy: -0.275
local terms energy: -319.213026
where:
bonds (distance) C4'-P energy: -56.494
bonds (distance) P-C4' energy: -57.612
flat angles C4'-P-C4' energy: -74.006
flat angles P-C4'-P energy: -40.637
tors. eta vs tors. theta energy: -90.464
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: 8, replica: 5
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -1014.117438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.117438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.120863 (E_RNA)
where:
Base-Base interactions energy: -716.142
where: short stacking energy: -307.918
Base-Backbone interact. energy: -0.914
local terms energy: -298.064138
where:
bonds (distance) C4'-P energy: -59.188
bonds (distance) P-C4' energy: -52.098
flat angles C4'-P-C4' energy: -66.160
flat angles P-C4'-P energy: -44.625
tors. eta vs tors. theta energy: -75.994
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: 9, replica: 3
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -997.410100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.410100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.533627 (E_RNA)
where:
Base-Base interactions energy: -707.058
where: short stacking energy: -272.926
Base-Backbone interact. energy: 0.450
local terms energy: -292.926024
where:
bonds (distance) C4'-P energy: -52.645
bonds (distance) P-C4' energy: -60.915
flat angles C4'-P-C4' energy: -59.358
flat angles P-C4'-P energy: -42.504
tors. eta vs tors. theta energy: -77.504
Dist. restrs. and SS energy: 2.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -966.614329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.614329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.063304 (E_RNA)
where:
Base-Base interactions energy: -679.049
where: short stacking energy: -269.316
Base-Backbone interact. energy: 0.368
local terms energy: -292.381843
where:
bonds (distance) C4'-P energy: -57.923
bonds (distance) P-C4' energy: -58.246
flat angles C4'-P-C4' energy: -65.897
flat angles P-C4'-P energy: -50.148
tors. eta vs tors. theta energy: -60.167
Dist. restrs. and SS energy: 4.449 (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: 10
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1354.865226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.865226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1355.890836 (E_RNA)
where:
Base-Base interactions energy: -975.632
where: short stacking energy: -385.063
Base-Backbone interact. energy: -3.322
local terms energy: -376.936887
where:
bonds (distance) C4'-P energy: -73.058
bonds (distance) P-C4' energy: -65.513
flat angles C4'-P-C4' energy: -74.288
flat angles P-C4'-P energy: -50.957
tors. eta vs tors. theta energy: -113.120
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: 2, replica: 9
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -1297.848013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.848013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.301880 (E_RNA)
where:
Base-Base interactions energy: -946.898
where: short stacking energy: -388.476
Base-Backbone interact. energy: -0.671
local terms energy: -350.733341
where:
bonds (distance) C4'-P energy: -57.182
bonds (distance) P-C4' energy: -60.043
flat angles C4'-P-C4' energy: -78.496
flat angles P-C4'-P energy: -45.276
tors. eta vs tors. theta energy: -109.736
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: 3, replica: 7
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -1240.558274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.558274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.593508 (E_RNA)
where:
Base-Base interactions energy: -869.119
where: short stacking energy: -356.123
Base-Backbone interact. energy: 0.268
local terms energy: -372.742004
where:
bonds (distance) C4'-P energy: -69.145
bonds (distance) P-C4' energy: -70.204
flat angles C4'-P-C4' energy: -75.575
flat angles P-C4'-P energy: -54.609
tors. eta vs tors. theta energy: -103.208
Dist. restrs. and SS energy: 1.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -1193.091711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.091711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.025259 (E_RNA)
where:
Base-Base interactions energy: -841.596
where: short stacking energy: -347.714
Base-Backbone interact. energy: 0.893
local terms energy: -353.322109
where:
bonds (distance) C4'-P energy: -54.403
bonds (distance) P-C4' energy: -61.909
flat angles C4'-P-C4' energy: -73.409
flat angles P-C4'-P energy: -54.784
tors. eta vs tors. theta energy: -108.817
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: 5, replica: 1
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -1150.284970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.284970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.856174 (E_RNA)
where:
Base-Base interactions energy: -815.635
where: short stacking energy: -339.731
Base-Backbone interact. energy: 1.544
local terms energy: -336.765175
where:
bonds (distance) C4'-P energy: -63.482
bonds (distance) P-C4' energy: -66.327
flat angles C4'-P-C4' energy: -75.943
flat angles P-C4'-P energy: -29.855
tors. eta vs tors. theta energy: -101.159
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: 6
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -1082.700294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.700294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.172197 (E_RNA)
where:
Base-Base interactions energy: -767.490
where: short stacking energy: -324.868
Base-Backbone interact. energy: -0.718
local terms energy: -315.963620
where:
bonds (distance) C4'-P energy: -49.329
bonds (distance) P-C4' energy: -55.260
flat angles C4'-P-C4' energy: -70.291
flat angles P-C4'-P energy: -48.860
tors. eta vs tors. theta energy: -92.223
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -1080.456557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.456557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.801102 (E_RNA)
where:
Base-Base interactions energy: -759.095
where: short stacking energy: -312.907
Base-Backbone interact. energy: -1.354
local terms energy: -320.351700
where:
bonds (distance) C4'-P energy: -61.359
bonds (distance) P-C4' energy: -60.446
flat angles C4'-P-C4' energy: -65.340
flat angles P-C4'-P energy: -47.698
tors. eta vs tors. theta energy: -85.509
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -1033.229428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.229428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.758222 (E_RNA)
where:
Base-Base interactions energy: -735.537
where: short stacking energy: -306.552
Base-Backbone interact. energy: 0.084
local terms energy: -299.304595
where:
bonds (distance) C4'-P energy: -56.438
bonds (distance) P-C4' energy: -63.911
flat angles C4'-P-C4' energy: -58.610
flat angles P-C4'-P energy: -35.302
tors. eta vs tors. theta energy: -85.044
Dist. restrs. and SS energy: 1.529 (S_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: 376
Temperature: 1.300000
Total energy: -938.001080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.001080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.350000 (E_RNA)
where:
Base-Base interactions energy: -675.000
where: short stacking energy: -264.928
Base-Backbone interact. energy: 3.511
local terms energy: -268.981474
where:
bonds (distance) C4'-P energy: -53.742
bonds (distance) P-C4' energy: -47.999
flat angles C4'-P-C4' energy: -64.164
flat angles P-C4'-P energy: -43.228
tors. eta vs tors. theta energy: -59.847
Dist. restrs. and SS energy: 2.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -913.964042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.964042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.334752 (E_RNA)
where:
Base-Base interactions energy: -658.314
where: short stacking energy: -243.009
Base-Backbone interact. energy: 2.130
local terms energy: -262.150916
where:
bonds (distance) C4'-P energy: -42.199
bonds (distance) P-C4' energy: -48.115
flat angles C4'-P-C4' energy: -63.894
flat angles P-C4'-P energy: -49.740
tors. eta vs tors. theta energy: -58.203
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: 10
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1359.360438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.360438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.311511 (E_RNA)
where:
Base-Base interactions energy: -967.495
where: short stacking energy: -384.663
Base-Backbone interact. energy: -1.541
local terms energy: -391.275023
where:
bonds (distance) C4'-P energy: -57.570
bonds (distance) P-C4' energy: -69.250
flat angles C4'-P-C4' energy: -86.324
flat angles P-C4'-P energy: -61.964
tors. eta vs tors. theta energy: -116.165
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: 2, replica: 9
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -1289.941768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.941768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.731815 (E_RNA)
where:
Base-Base interactions energy: -928.905
where: short stacking energy: -370.948
Base-Backbone interact. energy: -0.611
local terms energy: -361.216631
where:
bonds (distance) C4'-P energy: -66.416
bonds (distance) P-C4' energy: -62.013
flat angles C4'-P-C4' energy: -64.961
flat angles P-C4'-P energy: -61.977
tors. eta vs tors. theta energy: -105.848
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: 3, replica: 7
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -1244.193466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.193466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.817801 (E_RNA)
where:
Base-Base interactions energy: -868.187
where: short stacking energy: -369.474
Base-Backbone interact. energy: -0.632
local terms energy: -375.999353
where:
bonds (distance) C4'-P energy: -63.784
bonds (distance) P-C4' energy: -70.486
flat angles C4'-P-C4' energy: -74.790
flat angles P-C4'-P energy: -59.090
tors. eta vs tors. theta energy: -107.850
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: 4, replica: 8
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -1188.146978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.146978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.631626 (E_RNA)
where:
Base-Base interactions energy: -838.131
where: short stacking energy: -346.870
Base-Backbone interact. energy: -1.115
local terms energy: -349.385686
where:
bonds (distance) C4'-P energy: -69.043
bonds (distance) P-C4' energy: -58.253
flat angles C4'-P-C4' energy: -71.824
flat angles P-C4'-P energy: -51.712
tors. eta vs tors. theta energy: -98.554
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -1138.668526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.668526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.681487 (E_RNA)
where:
Base-Base interactions energy: -805.301
where: short stacking energy: -347.045
Base-Backbone interact. energy: -0.648
local terms energy: -333.732326
where:
bonds (distance) C4'-P energy: -57.271
bonds (distance) P-C4' energy: -57.885
flat angles C4'-P-C4' energy: -72.787
flat angles P-C4'-P energy: -47.500
tors. eta vs tors. theta energy: -98.289
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: 6, replica: 5
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -1061.048048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.048048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.139769 (E_RNA)
where:
Base-Base interactions energy: -738.236
where: short stacking energy: -308.141
Base-Backbone interact. energy: -0.310
local terms energy: -323.593686
where:
bonds (distance) C4'-P energy: -56.106
bonds (distance) P-C4' energy: -70.844
flat angles C4'-P-C4' energy: -69.870
flat angles P-C4'-P energy: -46.530
tors. eta vs tors. theta energy: -80.244
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: 7, replica: 6
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -1050.910748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.910748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.821626 (E_RNA)
where:
Base-Base interactions energy: -744.192
where: short stacking energy: -309.787
Base-Backbone interact. energy: -1.171
local terms energy: -308.458019
where:
bonds (distance) C4'-P energy: -59.773
bonds (distance) P-C4' energy: -63.939
flat angles C4'-P-C4' energy: -49.376
flat angles P-C4'-P energy: -46.509
tors. eta vs tors. theta energy: -88.861
Dist. restrs. and SS energy: 2.911 (S_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: 377
Temperature: 1.250000
Total energy: -1042.469804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.469804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.770390 (E_RNA)
where:
Base-Base interactions energy: -737.896
where: short stacking energy: -323.745
Base-Backbone interact. energy: 2.124
local terms energy: -307.997749
where:
bonds (distance) C4'-P energy: -57.518
bonds (distance) P-C4' energy: -59.319
flat angles C4'-P-C4' energy: -71.220
flat angles P-C4'-P energy: -37.172
tors. eta vs tors. theta energy: -82.768
Dist. restrs. and SS energy: 1.301 (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: 377
Temperature: 1.300000
Total energy: -951.179020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.179020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.614407 (E_RNA)
where:
Base-Base interactions energy: -678.723
where: short stacking energy: -278.618
Base-Backbone interact. energy: -0.121
local terms energy: -274.770169
where:
bonds (distance) C4'-P energy: -55.402
bonds (distance) P-C4' energy: -56.417
flat angles C4'-P-C4' energy: -64.259
flat angles P-C4'-P energy: -32.096
tors. eta vs tors. theta energy: -66.596
Dist. restrs. and SS energy: 2.435 (S_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: -904.856317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.856317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.755426 (E_RNA)
where:
Base-Base interactions energy: -633.724
where: short stacking energy: -240.371
Base-Backbone interact. energy: -0.204
local terms energy: -272.827211
where:
bonds (distance) C4'-P energy: -53.908
bonds (distance) P-C4' energy: -54.332
flat angles C4'-P-C4' energy: -61.700
flat angles P-C4'-P energy: -38.949
tors. eta vs tors. theta energy: -63.937
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: 1, replica: 10
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1356.144023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.144023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.325441 (E_RNA)
where:
Base-Base interactions energy: -976.420
where: short stacking energy: -384.807
Base-Backbone interact. energy: -1.880
local terms energy: -379.025732
where:
bonds (distance) C4'-P energy: -70.221
bonds (distance) P-C4' energy: -56.327
flat angles C4'-P-C4' energy: -85.940
flat angles P-C4'-P energy: -56.464
tors. eta vs tors. theta energy: -110.074
Dist. restrs. and SS energy: 1.181 (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: 9
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -1289.554704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.554704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.720299 (E_RNA)
where:
Base-Base interactions energy: -923.824
where: short stacking energy: -372.894
Base-Backbone interact. energy: 0.556
local terms energy: -367.452947
where:
bonds (distance) C4'-P energy: -68.979
bonds (distance) P-C4' energy: -69.775
flat angles C4'-P-C4' energy: -74.921
flat angles P-C4'-P energy: -47.655
tors. eta vs tors. theta energy: -106.123
Dist. restrs. and SS energy: 1.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -1239.711421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.711421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.133445 (E_RNA)
where:
Base-Base interactions energy: -866.097
where: short stacking energy: -362.729
Base-Backbone interact. energy: -0.112
local terms energy: -374.924249
where:
bonds (distance) C4'-P energy: -70.635
bonds (distance) P-C4' energy: -63.516
flat angles C4'-P-C4' energy: -80.854
flat angles P-C4'-P energy: -54.643
tors. eta vs tors. theta energy: -105.277
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: 4, replica: 8
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -1195.512532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.512532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.156395 (E_RNA)
where:
Base-Base interactions energy: -853.631
where: short stacking energy: -353.928
Base-Backbone interact. energy: -0.795
local terms energy: -341.730136
where:
bonds (distance) C4'-P energy: -49.233
bonds (distance) P-C4' energy: -66.013
flat angles C4'-P-C4' energy: -73.782
flat angles P-C4'-P energy: -45.547
tors. eta vs tors. theta energy: -107.156
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -1125.702775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.702775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.128557 (E_RNA)
where:
Base-Base interactions energy: -786.021
where: short stacking energy: -330.579
Base-Backbone interact. energy: -0.766
local terms energy: -340.341734
where:
bonds (distance) C4'-P energy: -65.446
bonds (distance) P-C4' energy: -57.041
flat angles C4'-P-C4' energy: -70.188
flat angles P-C4'-P energy: -56.103
tors. eta vs tors. theta energy: -91.565
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: 6, replica: 5
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -1072.441436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.441436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.971000 (E_RNA)
where:
Base-Base interactions energy: -755.199
where: short stacking energy: -311.929
Base-Backbone interact. energy: 2.549
local terms energy: -322.374505
where:
bonds (distance) C4'-P energy: -61.043
bonds (distance) P-C4' energy: -60.168
flat angles C4'-P-C4' energy: -71.559
flat angles P-C4'-P energy: -46.611
tors. eta vs tors. theta energy: -82.994
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -1050.018941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.018941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.915569 (E_RNA)
where:
Base-Base interactions energy: -730.203
where: short stacking energy: -303.465
Base-Backbone interact. energy: -0.576
local terms energy: -320.136837
where:
bonds (distance) C4'-P energy: -59.074
bonds (distance) P-C4' energy: -59.936
flat angles C4'-P-C4' energy: -71.463
flat angles P-C4'-P energy: -39.129
tors. eta vs tors. theta energy: -90.536
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -1049.683402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.683402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.173787 (E_RNA)
where:
Base-Base interactions energy: -742.917
where: short stacking energy: -311.250
Base-Backbone interact. energy: -0.238
local terms energy: -308.018504
where:
bonds (distance) C4'-P energy: -50.142
bonds (distance) P-C4' energy: -65.449
flat angles C4'-P-C4' energy: -61.828
flat angles P-C4'-P energy: -47.584
tors. eta vs tors. theta energy: -83.015
Dist. restrs. and SS energy: 1.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -961.039561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.039561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.774992 (E_RNA)
where:
Base-Base interactions energy: -687.977
where: short stacking energy: -274.300
Base-Backbone interact. energy: 0.491
local terms energy: -275.288433
where:
bonds (distance) C4'-P energy: -45.638
bonds (distance) P-C4' energy: -64.327
flat angles C4'-P-C4' energy: -64.750
flat angles P-C4'-P energy: -35.460
tors. eta vs tors. theta energy: -65.113
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -932.448908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.448908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.744568 (E_RNA)
where:
Base-Base interactions energy: -633.049
where: short stacking energy: -250.822
Base-Backbone interact. energy: -1.980
local terms energy: -298.714985
where:
bonds (distance) C4'-P energy: -50.868
bonds (distance) P-C4' energy: -60.219
flat angles C4'-P-C4' energy: -67.983
flat angles P-C4'-P energy: -51.636
tors. eta vs tors. theta energy: -68.010
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: 1, replica: 10
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1357.216930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1357.216930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1357.813776 (E_RNA)
where:
Base-Base interactions energy: -970.228
where: short stacking energy: -389.218
Base-Backbone interact. energy: -1.835
local terms energy: -385.751754
where:
bonds (distance) C4'-P energy: -70.354
bonds (distance) P-C4' energy: -68.788
flat angles C4'-P-C4' energy: -79.227
flat angles P-C4'-P energy: -56.026
tors. eta vs tors. theta energy: -111.356
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: 2, replica: 9
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -1308.829799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.829799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.191265 (E_RNA)
where:
Base-Base interactions energy: -933.208
where: short stacking energy: -373.506
Base-Backbone interact. energy: -0.896
local terms energy: -376.086778
where:
bonds (distance) C4'-P energy: -58.903
bonds (distance) P-C4' energy: -79.955
flat angles C4'-P-C4' energy: -80.052
flat angles P-C4'-P energy: -52.092
tors. eta vs tors. theta energy: -105.086
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: 3, replica: 7
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -1210.003767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.003767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.055208 (E_RNA)
where:
Base-Base interactions energy: -868.535
where: short stacking energy: -361.806
Base-Backbone interact. energy: 0.673
local terms energy: -343.193596
where:
bonds (distance) C4'-P energy: -57.047
bonds (distance) P-C4' energy: -58.851
flat angles C4'-P-C4' energy: -79.804
flat angles P-C4'-P energy: -46.858
tors. eta vs tors. theta energy: -100.635
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: 4, replica: 8
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -1203.190389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.190389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.640344 (E_RNA)
where:
Base-Base interactions energy: -839.741
where: short stacking energy: -369.969
Base-Backbone interact. energy: -1.213
local terms energy: -362.686731
where:
bonds (distance) C4'-P energy: -61.693
bonds (distance) P-C4' energy: -56.674
flat angles C4'-P-C4' energy: -73.094
flat angles P-C4'-P energy: -62.035
tors. eta vs tors. theta energy: -109.190
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: 5, replica: 1
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -1144.320955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.320955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.734989 (E_RNA)
where:
Base-Base interactions energy: -798.079
where: short stacking energy: -332.427
Base-Backbone interact. energy: -0.459
local terms energy: -347.196832
where:
bonds (distance) C4'-P energy: -62.971
bonds (distance) P-C4' energy: -69.316
flat angles C4'-P-C4' energy: -70.624
flat angles P-C4'-P energy: -50.110
tors. eta vs tors. theta energy: -94.176
Dist. restrs. and SS energy: 1.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -1072.202531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.202531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.227246 (E_RNA)
where:
Base-Base interactions energy: -760.936
where: short stacking energy: -309.284
Base-Backbone interact. energy: -2.212
local terms energy: -310.079472
where:
bonds (distance) C4'-P energy: -58.293
bonds (distance) P-C4' energy: -59.327
flat angles C4'-P-C4' energy: -71.055
flat angles P-C4'-P energy: -41.043
tors. eta vs tors. theta energy: -80.361
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: 7, replica: 4
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -1080.493998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.493998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.391676 (E_RNA)
where:
Base-Base interactions energy: -750.294
where: short stacking energy: -313.864
Base-Backbone interact. energy: -0.308
local terms energy: -330.789444
where:
bonds (distance) C4'-P energy: -56.411
bonds (distance) P-C4' energy: -60.610
flat angles C4'-P-C4' energy: -71.717
flat angles P-C4'-P energy: -46.844
tors. eta vs tors. theta energy: -95.208
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: 8, replica: 3
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -1009.533574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.533574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.534076 (E_RNA)
where:
Base-Base interactions energy: -718.569
where: short stacking energy: -304.666
Base-Backbone interact. energy: 0.241
local terms energy: -293.205772
where:
bonds (distance) C4'-P energy: -46.970
bonds (distance) P-C4' energy: -54.769
flat angles C4'-P-C4' energy: -56.203
flat angles P-C4'-P energy: -46.252
tors. eta vs tors. theta energy: -89.012
Dist. restrs. and SS energy: 2.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -1035.921883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.921883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.382422 (E_RNA)
where:
Base-Base interactions energy: -743.648
where: short stacking energy: -299.692
Base-Backbone interact. energy: 0.151
local terms energy: -293.885188
where:
bonds (distance) C4'-P energy: -46.231
bonds (distance) P-C4' energy: -55.572
flat angles C4'-P-C4' energy: -63.299
flat angles P-C4'-P energy: -47.906
tors. eta vs tors. theta energy: -80.878
Dist. restrs. and SS energy: 1.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -917.796130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.796130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.886858 (E_RNA)
where:
Base-Base interactions energy: -667.067
where: short stacking energy: -272.153
Base-Backbone interact. energy: 2.754
local terms energy: -255.574015
where:
bonds (distance) C4'-P energy: -49.473
bonds (distance) P-C4' energy: -48.725
flat angles C4'-P-C4' energy: -48.874
flat angles P-C4'-P energy: -40.544
tors. eta vs tors. theta energy: -67.957
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1345.361030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.361030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.802237 (E_RNA)
where:
Base-Base interactions energy: -962.356
where: short stacking energy: -376.635
Base-Backbone interact. energy: -2.798
local terms energy: -380.648519
where:
bonds (distance) C4'-P energy: -65.868
bonds (distance) P-C4' energy: -72.934
flat angles C4'-P-C4' energy: -84.386
flat angles P-C4'-P energy: -49.212
tors. eta vs tors. theta energy: -108.248
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: 9
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -1305.040157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.040157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.422663 (E_RNA)
where:
Base-Base interactions energy: -939.118
where: short stacking energy: -386.051
Base-Backbone interact. energy: -0.576
local terms energy: -365.728390
where:
bonds (distance) C4'-P energy: -62.494
bonds (distance) P-C4' energy: -67.727
flat angles C4'-P-C4' energy: -78.693
flat angles P-C4'-P energy: -53.167
tors. eta vs tors. theta energy: -103.647
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: 7
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -1231.515870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.515870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.055708 (E_RNA)
where:
Base-Base interactions energy: -870.268
where: short stacking energy: -376.667
Base-Backbone interact. energy: 0.831
local terms energy: -363.618493
where:
bonds (distance) C4'-P energy: -63.311
bonds (distance) P-C4' energy: -65.309
flat angles C4'-P-C4' energy: -75.161
flat angles P-C4'-P energy: -50.650
tors. eta vs tors. theta energy: -109.187
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: 4, replica: 8
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -1175.966926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.966926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.678771 (E_RNA)
where:
Base-Base interactions energy: -833.764
where: short stacking energy: -348.939
Base-Backbone interact. energy: -0.585
local terms energy: -342.329742
where:
bonds (distance) C4'-P energy: -65.928
bonds (distance) P-C4' energy: -62.481
flat angles C4'-P-C4' energy: -66.159
flat angles P-C4'-P energy: -40.368
tors. eta vs tors. theta energy: -107.394
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -1148.803490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.803490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.495192 (E_RNA)
where:
Base-Base interactions energy: -811.431
where: short stacking energy: -345.475
Base-Backbone interact. energy: -1.080
local terms energy: -336.984711
where:
bonds (distance) C4'-P energy: -56.101
bonds (distance) P-C4' energy: -66.659
flat angles C4'-P-C4' energy: -74.218
flat angles P-C4'-P energy: -45.889
tors. eta vs tors. theta energy: -94.118
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: 6, replica: 5
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -1097.480547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.480547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.760838 (E_RNA)
where:
Base-Base interactions energy: -778.953
where: short stacking energy: -318.190
Base-Backbone interact. energy: 1.493
local terms energy: -321.300077
where:
bonds (distance) C4'-P energy: -48.056
bonds (distance) P-C4' energy: -64.522
flat angles C4'-P-C4' energy: -74.328
flat angles P-C4'-P energy: -51.506
tors. eta vs tors. theta energy: -82.888
Dist. restrs. and SS energy: 1.280 (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: 4
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -1104.419970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.419970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.708540 (E_RNA)
where:
Base-Base interactions energy: -783.519
where: short stacking energy: -335.760
Base-Backbone interact. energy: -0.580
local terms energy: -321.609760
where:
bonds (distance) C4'-P energy: -58.941
bonds (distance) P-C4' energy: -57.971
flat angles C4'-P-C4' energy: -59.643
flat angles P-C4'-P energy: -52.091
tors. eta vs tors. theta energy: -92.964
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -998.315407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.315407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.078502 (E_RNA)
where:
Base-Base interactions energy: -724.750
where: short stacking energy: -305.768
Base-Backbone interact. energy: 2.366
local terms energy: -277.694437
where:
bonds (distance) C4'-P energy: -50.932
bonds (distance) P-C4' energy: -49.066
flat angles C4'-P-C4' energy: -70.587
flat angles P-C4'-P energy: -28.643
tors. eta vs tors. theta energy: -78.467
Dist. restrs. and SS energy: 1.763 (S_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: -1030.154567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.154567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.736344 (E_RNA)
where:
Base-Base interactions energy: -737.367
where: short stacking energy: -300.748
Base-Backbone interact. energy: -0.593
local terms energy: -292.775731
where:
bonds (distance) C4'-P energy: -40.997
bonds (distance) P-C4' energy: -67.300
flat angles C4'-P-C4' energy: -61.482
flat angles P-C4'-P energy: -45.329
tors. eta vs tors. theta energy: -77.668
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -910.572397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.572397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.588963 (E_RNA)
where:
Base-Base interactions energy: -663.802
where: short stacking energy: -253.256
Base-Backbone interact. energy: 2.679
local terms energy: -250.466763
where:
bonds (distance) C4'-P energy: -50.434
bonds (distance) P-C4' energy: -51.811
flat angles C4'-P-C4' energy: -57.581
flat angles P-C4'-P energy: -30.735
tors. eta vs tors. theta energy: -59.906
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: 10
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1369.173768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1369.173768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1369.708456 (E_RNA)
where:
Base-Base interactions energy: -986.798
where: short stacking energy: -392.513
Base-Backbone interact. energy: -3.247
local terms energy: -379.663174
where:
bonds (distance) C4'-P energy: -63.657
bonds (distance) P-C4' energy: -69.107
flat angles C4'-P-C4' energy: -78.435
flat angles P-C4'-P energy: -55.696
tors. eta vs tors. theta energy: -112.767
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: 9
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -1287.243087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.243087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.024777 (E_RNA)
where:
Base-Base interactions energy: -923.975
where: short stacking energy: -375.666
Base-Backbone interact. energy: -1.062
local terms energy: -362.988543
where:
bonds (distance) C4'-P energy: -62.535
bonds (distance) P-C4' energy: -65.462
flat angles C4'-P-C4' energy: -77.186
flat angles P-C4'-P energy: -56.350
tors. eta vs tors. theta energy: -101.456
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: 3, replica: 7
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -1223.408002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.408002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.473478 (E_RNA)
where:
Base-Base interactions energy: -851.503
where: short stacking energy: -377.750
Base-Backbone interact. energy: -1.800
local terms energy: -371.170335
where:
bonds (distance) C4'-P energy: -56.809
bonds (distance) P-C4' energy: -70.046
flat angles C4'-P-C4' energy: -80.608
flat angles P-C4'-P energy: -53.957
tors. eta vs tors. theta energy: -109.750
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: 8
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -1180.101158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.101158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.745173 (E_RNA)
where:
Base-Base interactions energy: -831.186
where: short stacking energy: -339.686
Base-Backbone interact. energy: -0.274
local terms energy: -350.284811
where:
bonds (distance) C4'-P energy: -58.945
bonds (distance) P-C4' energy: -68.902
flat angles C4'-P-C4' energy: -65.888
flat angles P-C4'-P energy: -55.479
tors. eta vs tors. theta energy: -101.070
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -1151.015652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.015652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.614667 (E_RNA)
where:
Base-Base interactions energy: -830.971
where: short stacking energy: -342.643
Base-Backbone interact. energy: 2.156
local terms energy: -322.799294
where:
bonds (distance) C4'-P energy: -56.895
bonds (distance) P-C4' energy: -43.949
flat angles C4'-P-C4' energy: -74.805
flat angles P-C4'-P energy: -47.654
tors. eta vs tors. theta energy: -99.497
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: 4
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -1119.423312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.423312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.760963 (E_RNA)
where:
Base-Base interactions energy: -779.394
where: short stacking energy: -326.491
Base-Backbone interact. energy: -0.021
local terms energy: -341.345558
where:
bonds (distance) C4'-P energy: -72.642
bonds (distance) P-C4' energy: -50.594
flat angles C4'-P-C4' energy: -70.969
flat angles P-C4'-P energy: -52.350
tors. eta vs tors. theta energy: -94.791
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: 7, replica: 5
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -1076.687664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.687664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.751267 (E_RNA)
where:
Base-Base interactions energy: -774.476
where: short stacking energy: -310.028
Base-Backbone interact. energy: -0.796
local terms energy: -302.479567
where:
bonds (distance) C4'-P energy: -56.566
bonds (distance) P-C4' energy: -51.864
flat angles C4'-P-C4' energy: -70.000
flat angles P-C4'-P energy: -48.561
tors. eta vs tors. theta energy: -75.488
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: 8, replica: 6
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -1061.703125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.703125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.652124 (E_RNA)
where:
Base-Base interactions energy: -753.545
where: short stacking energy: -300.873
Base-Backbone interact. energy: -0.512
local terms energy: -308.594405
where:
bonds (distance) C4'-P energy: -61.281
bonds (distance) P-C4' energy: -59.612
flat angles C4'-P-C4' energy: -68.454
flat angles P-C4'-P energy: -37.715
tors. eta vs tors. theta energy: -81.532
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: 9, replica: 3
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -983.366026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.366026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.803005 (E_RNA)
where:
Base-Base interactions energy: -702.217
where: short stacking energy: -273.470
Base-Backbone interact. energy: 0.044
local terms energy: -282.629440
where:
bonds (distance) C4'-P energy: -52.132
bonds (distance) P-C4' energy: -61.936
flat angles C4'-P-C4' energy: -61.981
flat angles P-C4'-P energy: -34.197
tors. eta vs tors. theta energy: -72.383
Dist. restrs. and SS energy: 1.437 (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: 381
Temperature: 1.350000
Total energy: -955.774883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.774883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.761732 (E_RNA)
where:
Base-Base interactions energy: -678.498
where: short stacking energy: -273.516
Base-Backbone interact. energy: 0.939
local terms energy: -279.203013
where:
bonds (distance) C4'-P energy: -58.262
bonds (distance) P-C4' energy: -47.908
flat angles C4'-P-C4' energy: -65.354
flat angles P-C4'-P energy: -39.675
tors. eta vs tors. theta energy: -68.005
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: 1, replica: 9
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1310.770628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.770628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.865771 (E_RNA)
where:
Base-Base interactions energy: -943.250
where: short stacking energy: -376.967
Base-Backbone interact. energy: 0.044
local terms energy: -368.659711
where:
bonds (distance) C4'-P energy: -55.114
bonds (distance) P-C4' energy: -66.109
flat angles C4'-P-C4' energy: -76.506
flat angles P-C4'-P energy: -64.768
tors. eta vs tors. theta energy: -106.162
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: 2, replica: 10
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -1334.463241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.463241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.157806 (E_RNA)
where:
Base-Base interactions energy: -941.241
where: short stacking energy: -382.104
Base-Backbone interact. energy: -1.364
local terms energy: -392.553429
where:
bonds (distance) C4'-P energy: -67.438
bonds (distance) P-C4' energy: -75.142
flat angles C4'-P-C4' energy: -80.835
flat angles P-C4'-P energy: -58.328
tors. eta vs tors. theta energy: -110.812
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: 3, replica: 7
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -1240.584164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.584164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.880661 (E_RNA)
where:
Base-Base interactions energy: -879.319
where: short stacking energy: -380.020
Base-Backbone interact. energy: -0.434
local terms energy: -361.127090
where:
bonds (distance) C4'-P energy: -59.052
bonds (distance) P-C4' energy: -61.639
flat angles C4'-P-C4' energy: -74.945
flat angles P-C4'-P energy: -57.016
tors. eta vs tors. theta energy: -108.476
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: 8
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -1179.456627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.456627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.453205 (E_RNA)
where:
Base-Base interactions energy: -832.324
where: short stacking energy: -348.966
Base-Backbone interact. energy: -0.724
local terms energy: -347.405284
where:
bonds (distance) C4'-P energy: -60.075
bonds (distance) P-C4' energy: -70.272
flat angles C4'-P-C4' energy: -71.759
flat angles P-C4'-P energy: -51.418
tors. eta vs tors. theta energy: -93.881
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: 5, replica: 4
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -1125.450299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.450299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.028782 (E_RNA)
where:
Base-Base interactions energy: -791.405
where: short stacking energy: -339.837
Base-Backbone interact. energy: -1.131
local terms energy: -334.492106
where:
bonds (distance) C4'-P energy: -64.290
bonds (distance) P-C4' energy: -59.499
flat angles C4'-P-C4' energy: -75.268
flat angles P-C4'-P energy: -38.072
tors. eta vs tors. theta energy: -97.364
Dist. restrs. and SS energy: 1.578 (S_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: -1138.633444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.633444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.156226 (E_RNA)
where:
Base-Base interactions energy: -811.186
where: short stacking energy: -342.680
Base-Backbone interact. energy: -1.408
local terms energy: -327.561527
where:
bonds (distance) C4'-P energy: -47.671
bonds (distance) P-C4' energy: -66.226
flat angles C4'-P-C4' energy: -72.912
flat angles P-C4'-P energy: -47.318
tors. eta vs tors. theta energy: -93.435
Dist. restrs. and SS energy: 1.523 (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: 6
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -1050.017723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.017723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.992430 (E_RNA)
where:
Base-Base interactions energy: -735.852
where: short stacking energy: -299.793
Base-Backbone interact. energy: -0.189
local terms energy: -314.951164
where:
bonds (distance) C4'-P energy: -72.072
bonds (distance) P-C4' energy: -52.281
flat angles C4'-P-C4' energy: -64.244
flat angles P-C4'-P energy: -46.661
tors. eta vs tors. theta energy: -79.693
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: 8, replica: 5
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -1069.909500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.909500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.272311 (E_RNA)
where:
Base-Base interactions energy: -771.908
where: short stacking energy: -307.212
Base-Backbone interact. energy: -2.761
local terms energy: -296.603561
where:
bonds (distance) C4'-P energy: -45.497
bonds (distance) P-C4' energy: -45.245
flat angles C4'-P-C4' energy: -64.424
flat angles P-C4'-P energy: -50.079
tors. eta vs tors. theta energy: -91.359
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -1001.498972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.498972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.210148 (E_RNA)
where:
Base-Base interactions energy: -708.267
where: short stacking energy: -282.594
Base-Backbone interact. energy: 1.838
local terms energy: -297.781624
where:
bonds (distance) C4'-P energy: -53.891
bonds (distance) P-C4' energy: -64.421
flat angles C4'-P-C4' energy: -69.021
flat angles P-C4'-P energy: -35.673
tors. eta vs tors. theta energy: -74.776
Dist. restrs. and SS energy: 2.711 (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: 3
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -963.102630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.102630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.733158 (E_RNA)
where:
Base-Base interactions energy: -685.129
where: short stacking energy: -275.374
Base-Backbone interact. energy: 4.675
local terms energy: -283.279176
where:
bonds (distance) C4'-P energy: -49.257
bonds (distance) P-C4' energy: -53.449
flat angles C4'-P-C4' energy: -60.594
flat angles P-C4'-P energy: -44.664
tors. eta vs tors. theta energy: -75.316
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -1320.606656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.606656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.836306 (E_RNA)
where:
Base-Base interactions energy: -947.000
where: short stacking energy: -388.065
Base-Backbone interact. energy: 0.190
local terms energy: -375.025905
where:
bonds (distance) C4'-P energy: -68.113
bonds (distance) P-C4' energy: -67.247
flat angles C4'-P-C4' energy: -80.502
flat angles P-C4'-P energy: -51.380
tors. eta vs tors. theta energy: -107.784
Dist. restrs. and SS energy: 1.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -1333.070130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1333.070130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.493595 (E_RNA)
where:
Base-Base interactions energy: -953.825
where: short stacking energy: -371.420
Base-Backbone interact. energy: -2.365
local terms energy: -377.303560
where:
bonds (distance) C4'-P energy: -63.758
bonds (distance) P-C4' energy: -67.907
flat angles C4'-P-C4' energy: -76.850
flat angles P-C4'-P energy: -57.219
tors. eta vs tors. theta energy: -111.570
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -1252.043287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.043287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.928610 (E_RNA)
where:
Base-Base interactions energy: -877.074
where: short stacking energy: -362.725
Base-Backbone interact. energy: -1.307
local terms energy: -376.547832
where:
bonds (distance) C4'-P energy: -72.340
bonds (distance) P-C4' energy: -70.182
flat angles C4'-P-C4' energy: -78.922
flat angles P-C4'-P energy: -53.438
tors. eta vs tors. theta energy: -101.667
Dist. restrs. and SS energy: 2.885 (S_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: 383
Temperature: 1.050000
Total energy: -1223.023551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.023551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.459240 (E_RNA)
where:
Base-Base interactions energy: -859.880
where: short stacking energy: -339.810
Base-Backbone interact. energy: -0.550
local terms energy: -363.029643
where:
bonds (distance) C4'-P energy: -73.989
bonds (distance) P-C4' energy: -68.227
flat angles C4'-P-C4' energy: -73.618
flat angles P-C4'-P energy: -46.803
tors. eta vs tors. theta energy: -100.392
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: 4
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -1133.264903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.264903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.015581 (E_RNA)
where:
Base-Base interactions energy: -789.459
where: short stacking energy: -336.548
Base-Backbone interact. energy: -0.668
local terms energy: -344.888339
where:
bonds (distance) C4'-P energy: -59.663
bonds (distance) P-C4' energy: -64.316
flat angles C4'-P-C4' energy: -66.642
flat angles P-C4'-P energy: -49.551
tors. eta vs tors. theta energy: -104.716
Dist. restrs. and SS energy: 1.751 (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: 1
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -1128.944449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.944449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.269245 (E_RNA)
where:
Base-Base interactions energy: -819.138
where: short stacking energy: -341.414
Base-Backbone interact. energy: 0.857
local terms energy: -311.987311
where:
bonds (distance) C4'-P energy: -42.755
bonds (distance) P-C4' energy: -49.629
flat angles C4'-P-C4' energy: -71.145
flat angles P-C4'-P energy: -58.457
tors. eta vs tors. theta energy: -90.001
Dist. restrs. and SS energy: 1.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -1063.883461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.883461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.338054 (E_RNA)
where:
Base-Base interactions energy: -745.979
where: short stacking energy: -307.719
Base-Backbone interact. energy: -1.619
local terms energy: -316.739918
where:
bonds (distance) C4'-P energy: -52.330
bonds (distance) P-C4' energy: -57.738
flat angles C4'-P-C4' energy: -72.554
flat angles P-C4'-P energy: -53.287
tors. eta vs tors. theta energy: -80.832
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: 2
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -995.898073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.898073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.120241 (E_RNA)
where:
Base-Base interactions energy: -720.007
where: short stacking energy: -314.792
Base-Backbone interact. energy: 4.439
local terms energy: -281.551872
where:
bonds (distance) C4'-P energy: -55.578
bonds (distance) P-C4' energy: -43.387
flat angles C4'-P-C4' energy: -66.102
flat angles P-C4'-P energy: -36.975
tors. eta vs tors. theta energy: -79.509
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -1021.613505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.613505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.721552 (E_RNA)
where:
Base-Base interactions energy: -724.250
where: short stacking energy: -296.633
Base-Backbone interact. energy: -0.961
local terms energy: -297.510963
where:
bonds (distance) C4'-P energy: -61.761
bonds (distance) P-C4' energy: -60.764
flat angles C4'-P-C4' energy: -63.525
flat angles P-C4'-P energy: -45.437
tors. eta vs tors. theta energy: -66.023
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: 10, replica: 3
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -970.745986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.745986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.222966 (E_RNA)
where:
Base-Base interactions energy: -701.193
where: short stacking energy: -287.765
Base-Backbone interact. energy: 1.812
local terms energy: -272.992837
where:
bonds (distance) C4'-P energy: -52.133
bonds (distance) P-C4' energy: -51.591
flat angles C4'-P-C4' energy: -59.627
flat angles P-C4'-P energy: -40.173
tors. eta vs tors. theta energy: -69.469
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1343.490222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.490222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.829994 (E_RNA)
where:
Base-Base interactions energy: -963.999
where: short stacking energy: -384.070
Base-Backbone interact. energy: -1.523
local terms energy: -378.308288
where:
bonds (distance) C4'-P energy: -64.240
bonds (distance) P-C4' energy: -62.025
flat angles C4'-P-C4' energy: -80.483
flat angles P-C4'-P energy: -58.093
tors. eta vs tors. theta energy: -113.468
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -1296.632861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1296.632861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.076188 (E_RNA)
where:
Base-Base interactions energy: -933.294
where: short stacking energy: -372.652
Base-Backbone interact. energy: 0.762
local terms energy: -364.544032
where:
bonds (distance) C4'-P energy: -61.024
bonds (distance) P-C4' energy: -66.510
flat angles C4'-P-C4' energy: -78.151
flat angles P-C4'-P energy: -54.234
tors. eta vs tors. theta energy: -104.626
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: 7
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -1260.889007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.889007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.735714 (E_RNA)
where:
Base-Base interactions energy: -902.235
where: short stacking energy: -378.973
Base-Backbone interact. energy: -1.975
local terms energy: -357.526136
where:
bonds (distance) C4'-P energy: -62.580
bonds (distance) P-C4' energy: -50.041
flat angles C4'-P-C4' energy: -79.998
flat angles P-C4'-P energy: -52.427
tors. eta vs tors. theta energy: -112.481
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: 4, replica: 8
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -1232.075299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.075299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.676706 (E_RNA)
where:
Base-Base interactions energy: -888.784
where: short stacking energy: -362.832
Base-Backbone interact. energy: -2.301
local terms energy: -341.592234
where:
bonds (distance) C4'-P energy: -57.695
bonds (distance) P-C4' energy: -62.614
flat angles C4'-P-C4' energy: -73.232
flat angles P-C4'-P energy: -44.133
tors. eta vs tors. theta energy: -103.918
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: 5, replica: 1
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -1172.142989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.142989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.934727 (E_RNA)
where:
Base-Base interactions energy: -821.939
where: short stacking energy: -326.918
Base-Backbone interact. energy: -0.041
local terms energy: -350.955398
where:
bonds (distance) C4'-P energy: -68.823
bonds (distance) P-C4' energy: -61.030
flat angles C4'-P-C4' energy: -78.131
flat angles P-C4'-P energy: -49.644
tors. eta vs tors. theta energy: -93.328
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: 6, replica: 4
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -1088.238123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.238123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.779976 (E_RNA)
where:
Base-Base interactions energy: -769.379
where: short stacking energy: -322.418
Base-Backbone interact. energy: 3.628
local terms energy: -324.029139
where:
bonds (distance) C4'-P energy: -44.078
bonds (distance) P-C4' energy: -66.174
flat angles C4'-P-C4' energy: -72.825
flat angles P-C4'-P energy: -48.801
tors. eta vs tors. theta energy: -92.152
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: 7, replica: 6
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -1076.663659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.663659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.692046 (E_RNA)
where:
Base-Base interactions energy: -756.720
where: short stacking energy: -307.330
Base-Backbone interact. energy: 0.068
local terms energy: -321.040117
where:
bonds (distance) C4'-P energy: -62.334
bonds (distance) P-C4' energy: -60.601
flat angles C4'-P-C4' energy: -69.573
flat angles P-C4'-P energy: -41.311
tors. eta vs tors. theta energy: -87.221
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: 8, replica: 2
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -1006.347491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.347491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.250991 (E_RNA)
where:
Base-Base interactions energy: -708.981
where: short stacking energy: -287.767
Base-Backbone interact. energy: 1.005
local terms energy: -300.275034
where:
bonds (distance) C4'-P energy: -58.144
bonds (distance) P-C4' energy: -69.884
flat angles C4'-P-C4' energy: -67.941
flat angles P-C4'-P energy: -36.001
tors. eta vs tors. theta energy: -68.305
Dist. restrs. and SS energy: 1.903 (S_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: 384
Temperature: 1.300000
Total energy: -965.407710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.407710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.034109 (E_RNA)
where:
Base-Base interactions energy: -687.139
where: short stacking energy: -276.483
Base-Backbone interact. energy: 0.080
local terms energy: -279.975054
where:
bonds (distance) C4'-P energy: -51.641
bonds (distance) P-C4' energy: -54.800
flat angles C4'-P-C4' energy: -64.228
flat angles P-C4'-P energy: -41.954
tors. eta vs tors. theta energy: -67.352
Dist. restrs. and SS energy: 1.626 (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: 5
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -1022.069532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.069532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.343406 (E_RNA)
where:
Base-Base interactions energy: -730.851
where: short stacking energy: -301.736
Base-Backbone interact. energy: 0.516
local terms energy: -293.008704
where:
bonds (distance) C4'-P energy: -47.741
bonds (distance) P-C4' energy: -60.601
flat angles C4'-P-C4' energy: -70.418
flat angles P-C4'-P energy: -44.696
tors. eta vs tors. theta energy: -69.552
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: 1, replica: 10
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -1364.489681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.489681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.097548 (E_RNA)
where:
Base-Base interactions energy: -979.130
where: short stacking energy: -381.319
Base-Backbone interact. energy: -2.633
local terms energy: -383.334148
where:
bonds (distance) C4'-P energy: -67.931
bonds (distance) P-C4' energy: -72.062
flat angles C4'-P-C4' energy: -76.710
flat angles P-C4'-P energy: -58.377
tors. eta vs tors. theta energy: -108.256
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: 2, replica: 7
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -1274.855454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.855454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.016233 (E_RNA)
where:
Base-Base interactions energy: -907.069
where: short stacking energy: -380.266
Base-Backbone interact. energy: -1.747
local terms energy: -367.200270
where:
bonds (distance) C4'-P energy: -65.331
bonds (distance) P-C4' energy: -62.340
flat angles C4'-P-C4' energy: -78.907
flat angles P-C4'-P energy: -49.272
tors. eta vs tors. theta energy: -111.349
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: 3, replica: 9
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -1256.326500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.326500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.233176 (E_RNA)
where:
Base-Base interactions energy: -888.781
where: short stacking energy: -353.735
Base-Backbone interact. energy: -1.107
local terms energy: -367.344666
where:
bonds (distance) C4'-P energy: -62.890
bonds (distance) P-C4' energy: -63.692
flat angles C4'-P-C4' energy: -77.681
flat angles P-C4'-P energy: -51.396
tors. eta vs tors. theta energy: -111.686
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -1179.346503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.346503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.318063 (E_RNA)
where:
Base-Base interactions energy: -835.905
where: short stacking energy: -348.347
Base-Backbone interact. energy: -1.172
local terms energy: -343.241049
where:
bonds (distance) C4'-P energy: -63.088
bonds (distance) P-C4' energy: -66.093
flat angles C4'-P-C4' energy: -67.536
flat angles P-C4'-P energy: -46.505
tors. eta vs tors. theta energy: -100.020
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: 5, replica: 8
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -1211.902380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.902380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.323504 (E_RNA)
where:
Base-Base interactions energy: -855.868
where: short stacking energy: -344.312
Base-Backbone interact. energy: -0.564
local terms energy: -356.892324
where:
bonds (distance) C4'-P energy: -61.168
bonds (distance) P-C4' energy: -59.066
flat angles C4'-P-C4' energy: -75.638
flat angles P-C4'-P energy: -53.641
tors. eta vs tors. theta energy: -107.379
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: 6, replica: 4
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -1109.268783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.268783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.231658 (E_RNA)
where:
Base-Base interactions energy: -783.315
where: short stacking energy: -330.682
Base-Backbone interact. energy: -0.628
local terms energy: -326.288735
where:
bonds (distance) C4'-P energy: -54.375
bonds (distance) P-C4' energy: -56.899
flat angles C4'-P-C4' energy: -69.563
flat angles P-C4'-P energy: -45.048
tors. eta vs tors. theta energy: -100.404
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: 7, replica: 6
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -1046.291881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.291881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.398082 (E_RNA)
where:
Base-Base interactions energy: -749.507
where: short stacking energy: -301.596
Base-Backbone interact. energy: 0.281
local terms energy: -298.172274
where:
bonds (distance) C4'-P energy: -50.089
bonds (distance) P-C4' energy: -59.113
flat angles C4'-P-C4' energy: -65.776
flat angles P-C4'-P energy: -48.693
tors. eta vs tors. theta energy: -74.501
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: 8, replica: 2
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -1020.133562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.133562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.256707 (E_RNA)
where:
Base-Base interactions energy: -715.813
where: short stacking energy: -289.449
Base-Backbone interact. energy: -1.343
local terms energy: -304.100786
where:
bonds (distance) C4'-P energy: -43.373
bonds (distance) P-C4' energy: -63.089
flat angles C4'-P-C4' energy: -68.532
flat angles P-C4'-P energy: -48.557
tors. eta vs tors. theta energy: -80.550
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: 9, replica: 3
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -960.314785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.314785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.548796 (E_RNA)
where:
Base-Base interactions energy: -678.531
where: short stacking energy: -269.209
Base-Backbone interact. energy: 1.833
local terms energy: -284.851020
where:
bonds (distance) C4'-P energy: -57.030
bonds (distance) P-C4' energy: -59.876
flat angles C4'-P-C4' energy: -61.066
flat angles P-C4'-P energy: -41.878
tors. eta vs tors. theta energy: -65.001
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: 10, replica: 5
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -983.558628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.558628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.984100 (E_RNA)
where:
Base-Base interactions energy: -700.059
where: short stacking energy: -284.559
Base-Backbone interact. energy: -0.693
local terms energy: -284.232274
where:
bonds (distance) C4'-P energy: -42.997
bonds (distance) P-C4' energy: -57.667
flat angles C4'-P-C4' energy: -62.676
flat angles P-C4'-P energy: -44.750
tors. eta vs tors. theta energy: -76.142
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: 1, replica: 10
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -1362.514747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1362.514747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1364.126621 (E_RNA)
where:
Base-Base interactions energy: -977.166
where: short stacking energy: -384.561
Base-Backbone interact. energy: -3.292
local terms energy: -383.668323
where:
bonds (distance) C4'-P energy: -62.604
bonds (distance) P-C4' energy: -68.196
flat angles C4'-P-C4' energy: -79.117
flat angles P-C4'-P energy: -59.191
tors. eta vs tors. theta energy: -114.559
Dist. restrs. and SS energy: 1.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -1274.509832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.509832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.165797 (E_RNA)
where:
Base-Base interactions energy: -892.696
where: short stacking energy: -380.309
Base-Backbone interact. energy: -0.261
local terms energy: -383.208200
where:
bonds (distance) C4'-P energy: -71.204
bonds (distance) P-C4' energy: -69.485
flat angles C4'-P-C4' energy: -72.488
flat angles P-C4'-P energy: -58.421
tors. eta vs tors. theta energy: -111.610
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: 3, replica: 9
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -1251.721008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.721008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.196061 (E_RNA)
where:
Base-Base interactions energy: -885.786
where: short stacking energy: -355.188
Base-Backbone interact. energy: 0.993
local terms energy: -368.402665
where:
bonds (distance) C4'-P energy: -62.916
bonds (distance) P-C4' energy: -72.750
flat angles C4'-P-C4' energy: -77.871
flat angles P-C4'-P energy: -56.177
tors. eta vs tors. theta energy: -98.688
Dist. restrs. and SS energy: 1.475 (S_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: -1189.753209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.753209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.701529 (E_RNA)
where:
Base-Base interactions energy: -837.063
where: short stacking energy: -343.042
Base-Backbone interact. energy: -0.307
local terms energy: -353.331729
where:
bonds (distance) C4'-P energy: -63.151
bonds (distance) P-C4' energy: -69.322
flat angles C4'-P-C4' energy: -73.528
flat angles P-C4'-P energy: -49.307
tors. eta vs tors. theta energy: -98.024
Dist. restrs. and SS energy: 0.948 (S_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: 386
Temperature: 1.100000
Total energy: -1227.396970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.396970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.251150 (E_RNA)
where:
Base-Base interactions energy: -880.361
where: short stacking energy: -356.545
Base-Backbone interact. energy: -0.649
local terms energy: -348.241698
where:
bonds (distance) C4'-P energy: -63.175
bonds (distance) P-C4' energy: -67.651
flat angles C4'-P-C4' energy: -72.852
flat angles P-C4'-P energy: -40.658
tors. eta vs tors. theta energy: -103.905
Dist. restrs. and SS energy: 1.854 (S_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: 386
Temperature: 1.150000
Total energy: -1111.423115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.423115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.225723 (E_RNA)
where:
Base-Base interactions energy: -789.139
where: short stacking energy: -329.208
Base-Backbone interact. energy: -1.732
local terms energy: -321.353850
where:
bonds (distance) C4'-P energy: -45.688
bonds (distance) P-C4' energy: -63.878
flat angles C4'-P-C4' energy: -72.724
flat angles P-C4'-P energy: -48.079
tors. eta vs tors. theta energy: -90.985
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -1039.227959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.227959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.871354 (E_RNA)
where:
Base-Base interactions energy: -757.454
where: short stacking energy: -310.795
Base-Backbone interact. energy: 1.178
local terms energy: -284.595257
where:
bonds (distance) C4'-P energy: -44.937
bonds (distance) P-C4' energy: -54.118
flat angles C4'-P-C4' energy: -68.200
flat angles P-C4'-P energy: -38.633
tors. eta vs tors. theta energy: -78.707
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -1032.195938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.195938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.712860 (E_RNA)
where:
Base-Base interactions energy: -743.191
where: short stacking energy: -295.476
Base-Backbone interact. energy: 1.170
local terms energy: -291.692523
where:
bonds (distance) C4'-P energy: -40.815
bonds (distance) P-C4' energy: -68.351
flat angles C4'-P-C4' energy: -54.002
flat angles P-C4'-P energy: -44.725
tors. eta vs tors. theta energy: -83.799
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: 9, replica: 3
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -953.137715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.137715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.961604 (E_RNA)
where:
Base-Base interactions energy: -684.037
where: short stacking energy: -284.389
Base-Backbone interact. energy: 2.402
local terms energy: -273.889227
where:
bonds (distance) C4'-P energy: -49.087
bonds (distance) P-C4' energy: -49.184
flat angles C4'-P-C4' energy: -63.080
flat angles P-C4'-P energy: -44.514
tors. eta vs tors. theta energy: -68.025
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -996.446329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.446329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.063444 (E_RNA)
where:
Base-Base interactions energy: -692.139
where: short stacking energy: -274.501
Base-Backbone interact. energy: -0.502
local terms energy: -305.421792
where:
bonds (distance) C4'-P energy: -60.217
bonds (distance) P-C4' energy: -68.516
flat angles C4'-P-C4' energy: -58.254
flat angles P-C4'-P energy: -48.112
tors. eta vs tors. theta energy: -70.322
Dist. restrs. and SS energy: 1.617 (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: 10
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1358.487392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.487392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.092186 (E_RNA)
where:
Base-Base interactions energy: -967.099
where: short stacking energy: -394.790
Base-Backbone interact. energy: -2.825
local terms energy: -389.167729
where:
bonds (distance) C4'-P energy: -62.477
bonds (distance) P-C4' energy: -79.502
flat angles C4'-P-C4' energy: -78.895
flat angles P-C4'-P energy: -57.279
tors. eta vs tors. theta energy: -111.015
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: 2, replica: 7
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -1275.974251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.974251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.894611 (E_RNA)
where:
Base-Base interactions energy: -897.894
where: short stacking energy: -382.828
Base-Backbone interact. energy: -1.455
local terms energy: -377.545575
where:
bonds (distance) C4'-P energy: -63.176
bonds (distance) P-C4' energy: -71.896
flat angles C4'-P-C4' energy: -78.543
flat angles P-C4'-P energy: -53.404
tors. eta vs tors. theta energy: -110.527
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: 3, replica: 9
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -1252.777140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.777140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.636807 (E_RNA)
where:
Base-Base interactions energy: -903.955
where: short stacking energy: -367.331
Base-Backbone interact. energy: -0.758
local terms energy: -348.923194
where:
bonds (distance) C4'-P energy: -61.920
bonds (distance) P-C4' energy: -63.745
flat angles C4'-P-C4' energy: -74.246
flat angles P-C4'-P energy: -44.184
tors. eta vs tors. theta energy: -104.829
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: 8
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -1234.776879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.776879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.797081 (E_RNA)
where:
Base-Base interactions energy: -895.921
where: short stacking energy: -356.920
Base-Backbone interact. energy: -0.549
local terms energy: -339.327136
where:
bonds (distance) C4'-P energy: -59.786
bonds (distance) P-C4' energy: -48.136
flat angles C4'-P-C4' energy: -75.480
flat angles P-C4'-P energy: -58.622
tors. eta vs tors. theta energy: -97.304
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: 5, replica: 1
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -1196.514753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.514753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.851367 (E_RNA)
where:
Base-Base interactions energy: -859.374
where: short stacking energy: -360.367
Base-Backbone interact. energy: -0.419
local terms energy: -338.058045
where:
bonds (distance) C4'-P energy: -48.166
bonds (distance) P-C4' energy: -62.489
flat angles C4'-P-C4' energy: -74.341
flat angles P-C4'-P energy: -47.392
tors. eta vs tors. theta energy: -105.670
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -1100.108564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.108564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.621171 (E_RNA)
where:
Base-Base interactions energy: -797.290
where: short stacking energy: -315.705
Base-Backbone interact. energy: -0.610
local terms energy: -302.721028
where:
bonds (distance) C4'-P energy: -50.001
bonds (distance) P-C4' energy: -60.060
flat angles C4'-P-C4' energy: -69.587
flat angles P-C4'-P energy: -40.273
tors. eta vs tors. theta energy: -82.799
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: 2
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -1033.839285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.839285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.309905 (E_RNA)
where:
Base-Base interactions energy: -744.941
where: short stacking energy: -302.459
Base-Backbone interact. energy: 0.163
local terms energy: -290.532225
where:
bonds (distance) C4'-P energy: -47.093
bonds (distance) P-C4' energy: -52.283
flat angles C4'-P-C4' energy: -56.794
flat angles P-C4'-P energy: -52.162
tors. eta vs tors. theta energy: -82.201
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: 8, replica: 6
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -1023.886485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.886485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.153755 (E_RNA)
where:
Base-Base interactions energy: -735.114
where: short stacking energy: -305.331
Base-Backbone interact. energy: -0.061
local terms energy: -289.979216
where:
bonds (distance) C4'-P energy: -44.951
bonds (distance) P-C4' energy: -53.772
flat angles C4'-P-C4' energy: -63.567
flat angles P-C4'-P energy: -44.186
tors. eta vs tors. theta energy: -83.504
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: 9, replica: 3
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -955.684802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.684802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.851810 (E_RNA)
where:
Base-Base interactions energy: -662.134
where: short stacking energy: -271.011
Base-Backbone interact. energy: 4.180
local terms energy: -298.898072
where:
bonds (distance) C4'-P energy: -54.908
bonds (distance) P-C4' energy: -54.242
flat angles C4'-P-C4' energy: -68.092
flat angles P-C4'-P energy: -45.902
tors. eta vs tors. theta energy: -75.753
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: 10, replica: 5
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -988.280994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.280994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.338570 (E_RNA)
where:
Base-Base interactions energy: -702.802
where: short stacking energy: -281.828
Base-Backbone interact. energy: -0.601
local terms energy: -285.935330
where:
bonds (distance) C4'-P energy: -50.296
bonds (distance) P-C4' energy: -60.882
flat angles C4'-P-C4' energy: -56.457
flat angles P-C4'-P energy: -44.180
tors. eta vs tors. theta energy: -74.121
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: 1, replica: 10
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1360.874826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1360.874826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1361.873969 (E_RNA)
where:
Base-Base interactions energy: -974.684
where: short stacking energy: -382.587
Base-Backbone interact. energy: -2.254
local terms energy: -384.935862
where:
bonds (distance) C4'-P energy: -67.018
bonds (distance) P-C4' energy: -76.878
flat angles C4'-P-C4' energy: -83.966
flat angles P-C4'-P energy: -46.820
tors. eta vs tors. theta energy: -110.254
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: 2, replica: 7
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -1268.627679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.627679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.001579 (E_RNA)
where:
Base-Base interactions energy: -899.043
where: short stacking energy: -374.149
Base-Backbone interact. energy: -0.634
local terms energy: -369.324736
where:
bonds (distance) C4'-P energy: -67.108
bonds (distance) P-C4' energy: -60.192
flat angles C4'-P-C4' energy: -76.870
flat angles P-C4'-P energy: -57.437
tors. eta vs tors. theta energy: -107.717
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: 9
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -1275.216985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.216985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.672791 (E_RNA)
where:
Base-Base interactions energy: -898.035
where: short stacking energy: -363.480
Base-Backbone interact. energy: -0.572
local terms energy: -377.065813
where:
bonds (distance) C4'-P energy: -70.803
bonds (distance) P-C4' energy: -71.200
flat angles C4'-P-C4' energy: -73.275
flat angles P-C4'-P energy: -52.441
tors. eta vs tors. theta energy: -109.347
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: 4, replica: 8
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -1236.803134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.803134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.735184 (E_RNA)
where:
Base-Base interactions energy: -890.232
where: short stacking energy: -362.178
Base-Backbone interact. energy: -0.371
local terms energy: -347.132235
where:
bonds (distance) C4'-P energy: -49.771
bonds (distance) P-C4' energy: -68.570
flat angles C4'-P-C4' energy: -78.629
flat angles P-C4'-P energy: -53.810
tors. eta vs tors. theta energy: -96.352
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: 5, replica: 1
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -1123.225411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.225411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.147496 (E_RNA)
where:
Base-Base interactions energy: -806.324
where: short stacking energy: -308.784
Base-Backbone interact. energy: -1.183
local terms energy: -316.640433
where:
bonds (distance) C4'-P energy: -56.911
bonds (distance) P-C4' energy: -57.310
flat angles C4'-P-C4' energy: -67.855
flat angles P-C4'-P energy: -46.101
tors. eta vs tors. theta energy: -88.464
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: 6, replica: 4
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -1133.477955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.477955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.478104 (E_RNA)
where:
Base-Base interactions energy: -788.729
where: short stacking energy: -347.314
Base-Backbone interact. energy: 1.516
local terms energy: -347.264483
where:
bonds (distance) C4'-P energy: -60.666
bonds (distance) P-C4' energy: -63.653
flat angles C4'-P-C4' energy: -79.091
flat angles P-C4'-P energy: -45.236
tors. eta vs tors. theta energy: -98.618
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: 7, replica: 2
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -1048.667659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.667659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.529980 (E_RNA)
where:
Base-Base interactions energy: -764.083
where: short stacking energy: -307.410
Base-Backbone interact. energy: 2.042
local terms energy: -287.488968
where:
bonds (distance) C4'-P energy: -43.094
bonds (distance) P-C4' energy: -49.249
flat angles C4'-P-C4' energy: -73.681
flat angles P-C4'-P energy: -34.629
tors. eta vs tors. theta energy: -86.837
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -1028.425332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.425332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.631171 (E_RNA)
where:
Base-Base interactions energy: -724.194
where: short stacking energy: -289.453
Base-Backbone interact. energy: -1.505
local terms energy: -303.931871
where:
bonds (distance) C4'-P energy: -57.335
bonds (distance) P-C4' energy: -53.999
flat angles C4'-P-C4' energy: -66.069
flat angles P-C4'-P energy: -40.972
tors. eta vs tors. theta energy: -85.557
Dist. restrs. and SS energy: 1.206 (S_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: 388
Temperature: 1.300000
Total energy: -945.350362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.350362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.700644 (E_RNA)
where:
Base-Base interactions energy: -667.750
where: short stacking energy: -269.896
Base-Backbone interact. energy: 0.134
local terms energy: -279.084463
where:
bonds (distance) C4'-P energy: -58.074
bonds (distance) P-C4' energy: -48.343
flat angles C4'-P-C4' energy: -57.259
flat angles P-C4'-P energy: -48.586
tors. eta vs tors. theta energy: -66.822
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: 10, replica: 5
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -979.366867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.366867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.878994 (E_RNA)
where:
Base-Base interactions energy: -698.133
where: short stacking energy: -282.436
Base-Backbone interact. energy: -0.544
local terms energy: -281.201970
where:
bonds (distance) C4'-P energy: -59.693
bonds (distance) P-C4' energy: -56.955
flat angles C4'-P-C4' energy: -49.606
flat angles P-C4'-P energy: -38.875
tors. eta vs tors. theta energy: -76.073
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: 1, replica: 10
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1353.018655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.018655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.477410 (E_RNA)
where:
Base-Base interactions energy: -963.059
where: short stacking energy: -389.382
Base-Backbone interact. energy: -2.773
local terms energy: -387.644881
where:
bonds (distance) C4'-P energy: -65.353
bonds (distance) P-C4' energy: -76.130
flat angles C4'-P-C4' energy: -73.639
flat angles P-C4'-P energy: -55.420
tors. eta vs tors. theta energy: -117.103
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: 9
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -1286.516988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.516988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.979870 (E_RNA)
where:
Base-Base interactions energy: -919.850
where: short stacking energy: -378.551
Base-Backbone interact. energy: 0.248
local terms energy: -368.378595
where:
bonds (distance) C4'-P energy: -66.476
bonds (distance) P-C4' energy: -66.294
flat angles C4'-P-C4' energy: -72.169
flat angles P-C4'-P energy: -55.307
tors. eta vs tors. theta energy: -108.132
Dist. restrs. and SS energy: 1.463 (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: 389
Temperature: 1.000000
Total energy: -1244.344489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.344489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.205688 (E_RNA)
where:
Base-Base interactions energy: -872.324
where: short stacking energy: -363.309
Base-Backbone interact. energy: 0.787
local terms energy: -373.668793
where:
bonds (distance) C4'-P energy: -70.609
bonds (distance) P-C4' energy: -65.692
flat angles C4'-P-C4' energy: -80.425
flat angles P-C4'-P energy: -41.118
tors. eta vs tors. theta energy: -115.825
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: 4, replica: 8
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -1229.968669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.968669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.679699 (E_RNA)
where:
Base-Base interactions energy: -881.216
where: short stacking energy: -358.321
Base-Backbone interact. energy: 0.169
local terms energy: -350.633030
where:
bonds (distance) C4'-P energy: -64.991
bonds (distance) P-C4' energy: -63.793
flat angles C4'-P-C4' energy: -76.232
flat angles P-C4'-P energy: -46.052
tors. eta vs tors. theta energy: -99.565
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: 5, replica: 1
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -1140.559041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.559041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.042274 (E_RNA)
where:
Base-Base interactions energy: -799.189
where: short stacking energy: -333.134
Base-Backbone interact. energy: -0.653
local terms energy: -342.199854
where:
bonds (distance) C4'-P energy: -51.898
bonds (distance) P-C4' energy: -64.757
flat angles C4'-P-C4' energy: -81.226
flat angles P-C4'-P energy: -47.827
tors. eta vs tors. theta energy: -96.492
Dist. restrs. and SS energy: 1.483 (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: 4
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -1111.525734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.525734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.734458 (E_RNA)
where:
Base-Base interactions energy: -798.129
where: short stacking energy: -330.142
Base-Backbone interact. energy: -1.798
local terms energy: -312.807652
where:
bonds (distance) C4'-P energy: -56.135
bonds (distance) P-C4' energy: -52.286
flat angles C4'-P-C4' energy: -72.235
flat angles P-C4'-P energy: -37.731
tors. eta vs tors. theta energy: -94.421
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: 7, replica: 2
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -1052.736871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.736871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.266831 (E_RNA)
where:
Base-Base interactions energy: -736.804
where: short stacking energy: -311.233
Base-Backbone interact. energy: 4.925
local terms energy: -321.388105
where:
bonds (distance) C4'-P energy: -54.292
bonds (distance) P-C4' energy: -54.570
flat angles C4'-P-C4' energy: -75.973
flat angles P-C4'-P energy: -50.227
tors. eta vs tors. theta energy: -86.325
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: 8, replica: 3
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -961.118558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.118558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.595634 (E_RNA)
where:
Base-Base interactions energy: -674.557
where: short stacking energy: -277.933
Base-Backbone interact. energy: -0.876
local terms energy: -287.162468
where:
bonds (distance) C4'-P energy: -62.914
bonds (distance) P-C4' energy: -50.709
flat angles C4'-P-C4' energy: -71.674
flat angles P-C4'-P energy: -37.147
tors. eta vs tors. theta energy: -64.719
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -980.914918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.914918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.214115 (E_RNA)
where:
Base-Base interactions energy: -700.488
where: short stacking energy: -287.690
Base-Backbone interact. energy: 0.999
local terms energy: -282.725395
where:
bonds (distance) C4'-P energy: -56.550
bonds (distance) P-C4' energy: -60.795
flat angles C4'-P-C4' energy: -62.352
flat angles P-C4'-P energy: -31.866
tors. eta vs tors. theta energy: -71.162
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -983.967590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.967590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.268283 (E_RNA)
where:
Base-Base interactions energy: -716.040
where: short stacking energy: -299.537
Base-Backbone interact. energy: -0.011
local terms energy: -271.217895
where:
bonds (distance) C4'-P energy: -37.014
bonds (distance) P-C4' energy: -67.526
flat angles C4'-P-C4' energy: -59.074
flat angles P-C4'-P energy: -29.208
tors. eta vs tors. theta energy: -78.396
Dist. restrs. and SS energy: 3.301 (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: 10
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -1354.116748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1354.116748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.888997 (E_RNA)
where:
Base-Base interactions energy: -976.082
where: short stacking energy: -390.904
Base-Backbone interact. energy: -3.607
local terms energy: -375.199623
where:
bonds (distance) C4'-P energy: -70.258
bonds (distance) P-C4' energy: -68.504
flat angles C4'-P-C4' energy: -78.101
flat angles P-C4'-P energy: -48.511
tors. eta vs tors. theta energy: -109.825
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: 2, replica: 9
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -1299.864815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.864815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.439254 (E_RNA)
where:
Base-Base interactions energy: -936.221
where: short stacking energy: -387.538
Base-Backbone interact. energy: 0.590
local terms energy: -364.808097
where:
bonds (distance) C4'-P energy: -60.844
bonds (distance) P-C4' energy: -63.470
flat angles C4'-P-C4' energy: -74.935
flat angles P-C4'-P energy: -60.230
tors. eta vs tors. theta energy: -105.328
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -1244.390967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.390967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.282632 (E_RNA)
where:
Base-Base interactions energy: -895.260
where: short stacking energy: -378.933
Base-Backbone interact. energy: 0.734
local terms energy: -350.756273
where:
bonds (distance) C4'-P energy: -67.065
bonds (distance) P-C4' energy: -58.503
flat angles C4'-P-C4' energy: -76.470
flat angles P-C4'-P energy: -42.142
tors. eta vs tors. theta energy: -106.576
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: 8
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -1191.448735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.448735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.221622 (E_RNA)
where:
Base-Base interactions energy: -854.787
where: short stacking energy: -347.437
Base-Backbone interact. energy: -0.845
local terms energy: -336.589673
where:
bonds (distance) C4'-P energy: -60.388
bonds (distance) P-C4' energy: -62.410
flat angles C4'-P-C4' energy: -66.221
flat angles P-C4'-P energy: -44.657
tors. eta vs tors. theta energy: -102.914
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: 390
Temperature: 1.100000
Total energy: -1113.019868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.019868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.722682 (E_RNA)
where:
Base-Base interactions energy: -782.389
where: short stacking energy: -339.011
Base-Backbone interact. energy: -1.432
local terms energy: -329.901982
where:
bonds (distance) C4'-P energy: -56.016
bonds (distance) P-C4' energy: -57.020
flat angles C4'-P-C4' energy: -73.106
flat angles P-C4'-P energy: -47.437
tors. eta vs tors. theta energy: -96.323
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: 4
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -1075.455658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.455658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.429382 (E_RNA)
where:
Base-Base interactions energy: -749.933
where: short stacking energy: -308.225
Base-Backbone interact. energy: -0.146
local terms energy: -326.350371
where:
bonds (distance) C4'-P energy: -56.150
bonds (distance) P-C4' energy: -70.805
flat angles C4'-P-C4' energy: -63.457
flat angles P-C4'-P energy: -45.224
tors. eta vs tors. theta energy: -90.715
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: 7, replica: 2
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -1037.384960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.384960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.829890 (E_RNA)
where:
Base-Base interactions energy: -732.486
where: short stacking energy: -298.461
Base-Backbone interact. energy: -2.144
local terms energy: -305.199168
where:
bonds (distance) C4'-P energy: -56.535
bonds (distance) P-C4' energy: -66.001
flat angles C4'-P-C4' energy: -63.266
flat angles P-C4'-P energy: -32.638
tors. eta vs tors. theta energy: -86.760
Dist. restrs. and SS energy: 2.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -987.790889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.790889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.159951 (E_RNA)
where:
Base-Base interactions energy: -694.700
where: short stacking energy: -294.975
Base-Backbone interact. energy: 0.068
local terms energy: -294.527347
where:
bonds (distance) C4'-P energy: -55.550
bonds (distance) P-C4' energy: -58.618
flat angles C4'-P-C4' energy: -59.506
flat angles P-C4'-P energy: -41.905
tors. eta vs tors. theta energy: -78.948
Dist. restrs. and SS energy: 1.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -1017.836917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.836917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.576878 (E_RNA)
where:
Base-Base interactions energy: -729.781
where: short stacking energy: -301.276
Base-Backbone interact. energy: -0.629
local terms energy: -288.166435
where:
bonds (distance) C4'-P energy: -54.417
bonds (distance) P-C4' energy: -48.017
flat angles C4'-P-C4' energy: -58.805
flat angles P-C4'-P energy: -41.770
tors. eta vs tors. theta energy: -85.157
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -1002.161768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.161768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.110179 (E_RNA)
where:
Base-Base interactions energy: -715.362
where: short stacking energy: -290.463
Base-Backbone interact. energy: -0.189
local terms energy: -288.559447
where:
bonds (distance) C4'-P energy: -62.855
bonds (distance) P-C4' energy: -53.435
flat angles C4'-P-C4' energy: -50.728
flat angles P-C4'-P energy: -48.906
tors. eta vs tors. theta energy: -72.635
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: 1, replica: 10
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1364.167873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.167873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.744872 (E_RNA)
where:
Base-Base interactions energy: -979.609
where: short stacking energy: -406.419
Base-Backbone interact. energy: -0.511
local terms energy: -385.624931
where:
bonds (distance) C4'-P energy: -68.204
bonds (distance) P-C4' energy: -67.090
flat angles C4'-P-C4' energy: -81.422
flat angles P-C4'-P energy: -55.705
tors. eta vs tors. theta energy: -113.204
Dist. restrs. and SS energy: 1.577 (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: 7
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -1240.080402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.080402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.732062 (E_RNA)
where:
Base-Base interactions energy: -866.124
where: short stacking energy: -370.098
Base-Backbone interact. energy: -0.654
local terms energy: -374.953697
where:
bonds (distance) C4'-P energy: -66.254
bonds (distance) P-C4' energy: -71.452
flat angles C4'-P-C4' energy: -78.527
flat angles P-C4'-P energy: -58.196
tors. eta vs tors. theta energy: -100.526
Dist. restrs. and SS energy: 1.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -1265.992912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.992912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.802315 (E_RNA)
where:
Base-Base interactions energy: -900.405
where: short stacking energy: -371.563
Base-Backbone interact. energy: -0.959
local terms energy: -366.438225
where:
bonds (distance) C4'-P energy: -65.871
bonds (distance) P-C4' energy: -58.228
flat angles C4'-P-C4' energy: -80.656
flat angles P-C4'-P energy: -57.698
tors. eta vs tors. theta energy: -103.985
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: 4, replica: 8
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -1195.644103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.644103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.584775 (E_RNA)
where:
Base-Base interactions energy: -855.155
where: short stacking energy: -329.149
Base-Backbone interact. energy: -1.438
local terms energy: -340.991728
where:
bonds (distance) C4'-P energy: -57.862
bonds (distance) P-C4' energy: -70.562
flat angles C4'-P-C4' energy: -73.312
flat angles P-C4'-P energy: -44.888
tors. eta vs tors. theta energy: -94.368
Dist. restrs. and SS energy: 1.941 (S_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: 391
Temperature: 1.100000
Total energy: -1135.065637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.065637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.637551 (E_RNA)
where:
Base-Base interactions energy: -810.613
where: short stacking energy: -329.547
Base-Backbone interact. energy: -0.928
local terms energy: -324.096745
where:
bonds (distance) C4'-P energy: -68.734
bonds (distance) P-C4' energy: -53.372
flat angles C4'-P-C4' energy: -74.275
flat angles P-C4'-P energy: -50.505
tors. eta vs tors. theta energy: -77.211
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -1104.072355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.072355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.965804 (E_RNA)
where:
Base-Base interactions energy: -772.954
where: short stacking energy: -324.308
Base-Backbone interact. energy: -0.652
local terms energy: -332.359542
where:
bonds (distance) C4'-P energy: -65.272
bonds (distance) P-C4' energy: -68.558
flat angles C4'-P-C4' energy: -67.503
flat angles P-C4'-P energy: -45.601
tors. eta vs tors. theta energy: -85.425
Dist. restrs. and SS energy: 1.893 (S_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: 391
Temperature: 1.200000
Total energy: -1040.240370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.240370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.433180 (E_RNA)
where:
Base-Base interactions energy: -736.497
where: short stacking energy: -306.080
Base-Backbone interact. energy: 3.044
local terms energy: -307.980403
where:
bonds (distance) C4'-P energy: -46.903
bonds (distance) P-C4' energy: -68.380
flat angles C4'-P-C4' energy: -69.918
flat angles P-C4'-P energy: -41.383
tors. eta vs tors. theta energy: -81.397
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: 8, replica: 5
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -1059.382817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.382817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.018313 (E_RNA)
where:
Base-Base interactions energy: -754.150
where: short stacking energy: -315.062
Base-Backbone interact. energy: -2.601
local terms energy: -304.267106
where:
bonds (distance) C4'-P energy: -50.273
bonds (distance) P-C4' energy: -54.814
flat angles C4'-P-C4' energy: -65.187
flat angles P-C4'-P energy: -48.873
tors. eta vs tors. theta energy: -85.121
Dist. restrs. and SS energy: 1.635 (S_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: 391
Temperature: 1.300000
Total energy: -947.156270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.156270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.499674 (E_RNA)
where:
Base-Base interactions energy: -663.325
where: short stacking energy: -262.025
Base-Backbone interact. energy: 3.876
local terms energy: -291.051452
where:
bonds (distance) C4'-P energy: -58.835
bonds (distance) P-C4' energy: -54.459
flat angles C4'-P-C4' energy: -64.420
flat angles P-C4'-P energy: -40.884
tors. eta vs tors. theta energy: -72.453
Dist. restrs. and SS energy: 3.343 (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: 6
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -982.552544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.552544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.060118 (E_RNA)
where:
Base-Base interactions energy: -701.513
where: short stacking energy: -269.613
Base-Backbone interact. energy: -0.136
local terms energy: -281.411780
where:
bonds (distance) C4'-P energy: -61.659
bonds (distance) P-C4' energy: -51.263
flat angles C4'-P-C4' energy: -55.719
flat angles P-C4'-P energy: -40.093
tors. eta vs tors. theta energy: -72.677
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: 1, replica: 10
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1364.669663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.669663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.955552 (E_RNA)
where:
Base-Base interactions energy: -988.262
where: short stacking energy: -381.845
Base-Backbone interact. energy: -1.784
local terms energy: -375.909328
where:
bonds (distance) C4'-P energy: -57.348
bonds (distance) P-C4' energy: -71.580
flat angles C4'-P-C4' energy: -81.033
flat angles P-C4'-P energy: -52.224
tors. eta vs tors. theta energy: -113.725
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: 7
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -1261.073324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.073324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.243216 (E_RNA)
where:
Base-Base interactions energy: -908.686
where: short stacking energy: -375.562
Base-Backbone interact. energy: -0.137
local terms energy: -353.420334
where:
bonds (distance) C4'-P energy: -68.352
bonds (distance) P-C4' energy: -59.179
flat angles C4'-P-C4' energy: -68.003
flat angles P-C4'-P energy: -51.403
tors. eta vs tors. theta energy: -106.483
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: 9
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -1265.117285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.117285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.004105 (E_RNA)
where:
Base-Base interactions energy: -899.167
where: short stacking energy: -377.746
Base-Backbone interact. energy: -0.981
local terms energy: -365.856940
where:
bonds (distance) C4'-P energy: -68.487
bonds (distance) P-C4' energy: -54.433
flat angles C4'-P-C4' energy: -78.600
flat angles P-C4'-P energy: -55.832
tors. eta vs tors. theta energy: -108.503
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: 4, replica: 8
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -1193.804924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.804924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.540689 (E_RNA)
where:
Base-Base interactions energy: -828.914
where: short stacking energy: -333.403
Base-Backbone interact. energy: -0.583
local terms energy: -365.044332
where:
bonds (distance) C4'-P energy: -63.418
bonds (distance) P-C4' energy: -73.555
flat angles C4'-P-C4' energy: -75.810
flat angles P-C4'-P energy: -59.229
tors. eta vs tors. theta energy: -93.032
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: 4
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -1122.863516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.863516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.112824 (E_RNA)
where:
Base-Base interactions energy: -778.320
where: short stacking energy: -331.609
Base-Backbone interact. energy: -0.510
local terms energy: -345.282827
where:
bonds (distance) C4'-P energy: -69.202
bonds (distance) P-C4' energy: -69.270
flat angles C4'-P-C4' energy: -71.457
flat angles P-C4'-P energy: -44.748
tors. eta vs tors. theta energy: -90.606
Dist. restrs. and SS energy: 1.249 (S_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: 392
Temperature: 1.150000
Total energy: -1110.266506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.266506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.161287 (E_RNA)
where:
Base-Base interactions energy: -806.656
where: short stacking energy: -327.535
Base-Backbone interact. energy: 0.002
local terms energy: -304.507526
where:
bonds (distance) C4'-P energy: -53.886
bonds (distance) P-C4' energy: -61.272
flat angles C4'-P-C4' energy: -67.788
flat angles P-C4'-P energy: -35.930
tors. eta vs tors. theta energy: -85.631
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: 7, replica: 5
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -1038.214276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.214276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.182097 (E_RNA)
where:
Base-Base interactions energy: -732.056
where: short stacking energy: -296.367
Base-Backbone interact. energy: -0.395
local terms energy: -306.731114
where:
bonds (distance) C4'-P energy: -63.031
bonds (distance) P-C4' energy: -63.090
flat angles C4'-P-C4' energy: -56.898
flat angles P-C4'-P energy: -42.439
tors. eta vs tors. theta energy: -81.274
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: 8, replica: 2
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -1029.059416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.059416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.873092 (E_RNA)
where:
Base-Base interactions energy: -747.357
where: short stacking energy: -309.546
Base-Backbone interact. energy: -1.966
local terms energy: -281.550229
where:
bonds (distance) C4'-P energy: -42.622
bonds (distance) P-C4' energy: -40.904
flat angles C4'-P-C4' energy: -69.130
flat angles P-C4'-P energy: -39.256
tors. eta vs tors. theta energy: -89.639
Dist. restrs. and SS energy: 1.814 (S_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: 392
Temperature: 1.300000
Total energy: -1003.546156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.546156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.634983 (E_RNA)
where:
Base-Base interactions energy: -720.371
where: short stacking energy: -305.019
Base-Backbone interact. energy: -0.494
local terms energy: -284.770524
where:
bonds (distance) C4'-P energy: -51.389
bonds (distance) P-C4' energy: -60.312
flat angles C4'-P-C4' energy: -60.780
flat angles P-C4'-P energy: -35.657
tors. eta vs tors. theta energy: -76.633
Dist. restrs. and SS energy: 2.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -938.174988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.174988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.251857 (E_RNA)
where:
Base-Base interactions energy: -660.654
where: short stacking energy: -256.359
Base-Backbone interact. energy: 4.310
local terms energy: -286.908220
where:
bonds (distance) C4'-P energy: -58.614
bonds (distance) P-C4' energy: -57.072
flat angles C4'-P-C4' energy: -61.300
flat angles P-C4'-P energy: -42.269
tors. eta vs tors. theta energy: -67.654
Dist. restrs. and SS energy: 5.077 (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: 393
Temperature: 0.900000
Total energy: -1344.084703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.084703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.463143 (E_RNA)
where:
Base-Base interactions energy: -970.313
where: short stacking energy: -386.764
Base-Backbone interact. energy: -2.625
local terms energy: -371.524787
where:
bonds (distance) C4'-P energy: -59.910
bonds (distance) P-C4' energy: -67.632
flat angles C4'-P-C4' energy: -76.033
flat angles P-C4'-P energy: -56.026
tors. eta vs tors. theta energy: -111.924
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: 9
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -1297.858080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.858080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1298.957753 (E_RNA)
where:
Base-Base interactions energy: -920.688
where: short stacking energy: -374.502
Base-Backbone interact. energy: -0.950
local terms energy: -377.318978
where:
bonds (distance) C4'-P energy: -64.925
bonds (distance) P-C4' energy: -65.588
flat angles C4'-P-C4' energy: -79.965
flat angles P-C4'-P energy: -61.599
tors. eta vs tors. theta energy: -105.242
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: 3, replica: 7
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -1253.177651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.177651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.944805 (E_RNA)
where:
Base-Base interactions energy: -888.916
where: short stacking energy: -370.237
Base-Backbone interact. energy: -0.124
local terms energy: -364.905132
where:
bonds (distance) C4'-P energy: -61.193
bonds (distance) P-C4' energy: -64.240
flat angles C4'-P-C4' energy: -78.846
flat angles P-C4'-P energy: -53.406
tors. eta vs tors. theta energy: -107.221
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: 4, replica: 8
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -1184.098744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.098744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.219217 (E_RNA)
where:
Base-Base interactions energy: -852.837
where: short stacking energy: -353.826
Base-Backbone interact. energy: -0.832
local terms energy: -331.550671
where:
bonds (distance) C4'-P energy: -61.875
bonds (distance) P-C4' energy: -57.883
flat angles C4'-P-C4' energy: -73.438
flat angles P-C4'-P energy: -44.269
tors. eta vs tors. theta energy: -94.086
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: 5, replica: 4
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -1113.477849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.477849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.064043 (E_RNA)
where:
Base-Base interactions energy: -769.504
where: short stacking energy: -321.299
Base-Backbone interact. energy: -0.651
local terms energy: -344.908751
where:
bonds (distance) C4'-P energy: -65.312
bonds (distance) P-C4' energy: -67.346
flat angles C4'-P-C4' energy: -70.214
flat angles P-C4'-P energy: -48.994
tors. eta vs tors. theta energy: -93.043
Dist. restrs. and SS energy: 1.586 (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: 1
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -1124.988377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.988377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.101354 (E_RNA)
where:
Base-Base interactions energy: -801.136
where: short stacking energy: -328.227
Base-Backbone interact. energy: -0.813
local terms energy: -324.151793
where:
bonds (distance) C4'-P energy: -62.009
bonds (distance) P-C4' energy: -60.510
flat angles C4'-P-C4' energy: -68.910
flat angles P-C4'-P energy: -45.017
tors. eta vs tors. theta energy: -87.706
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: 7, replica: 5
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -1068.306764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.306764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.469617 (E_RNA)
where:
Base-Base interactions energy: -744.031
where: short stacking energy: -320.772
Base-Backbone interact. energy: -0.699
local terms energy: -325.739879
where:
bonds (distance) C4'-P energy: -55.733
bonds (distance) P-C4' energy: -64.100
flat angles C4'-P-C4' energy: -66.921
flat angles P-C4'-P energy: -50.999
tors. eta vs tors. theta energy: -87.987
Dist. restrs. and SS energy: 2.163 (S_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: 393
Temperature: 1.250000
Total energy: -1018.976528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.976528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.977950 (E_RNA)
where:
Base-Base interactions energy: -719.974
where: short stacking energy: -280.640
Base-Backbone interact. energy: -0.677
local terms energy: -300.326915
where:
bonds (distance) C4'-P energy: -61.917
bonds (distance) P-C4' energy: -56.557
flat angles C4'-P-C4' energy: -65.593
flat angles P-C4'-P energy: -44.283
tors. eta vs tors. theta energy: -71.977
Dist. restrs. and SS energy: 2.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -982.808169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.808169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.362917 (E_RNA)
where:
Base-Base interactions energy: -703.330
where: short stacking energy: -295.637
Base-Backbone interact. energy: -0.389
local terms energy: -281.643886
where:
bonds (distance) C4'-P energy: -46.168
bonds (distance) P-C4' energy: -54.810
flat angles C4'-P-C4' energy: -63.922
flat angles P-C4'-P energy: -42.968
tors. eta vs tors. theta energy: -73.776
Dist. restrs. and SS energy: 2.555 (S_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: 393
Temperature: 1.350000
Total energy: -907.219468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.219468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.567778 (E_RNA)
where:
Base-Base interactions energy: -667.875
where: short stacking energy: -267.939
Base-Backbone interact. energy: 3.343
local terms energy: -248.035901
where:
bonds (distance) C4'-P energy: -43.531
bonds (distance) P-C4' energy: -49.103
flat angles C4'-P-C4' energy: -53.376
flat angles P-C4'-P energy: -35.204
tors. eta vs tors. theta energy: -66.822
Dist. restrs. and SS energy: 5.348 (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: 9
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -1308.110091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1308.110091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.641323 (E_RNA)
where:
Base-Base interactions energy: -938.997
where: short stacking energy: -383.129
Base-Backbone interact. energy: -0.289
local terms energy: -369.355137
where:
bonds (distance) C4'-P energy: -69.855
bonds (distance) P-C4' energy: -60.592
flat angles C4'-P-C4' energy: -76.313
flat angles P-C4'-P energy: -59.223
tors. eta vs tors. theta energy: -103.373
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -1336.620242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.620242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.410222 (E_RNA)
where:
Base-Base interactions energy: -972.442
where: short stacking energy: -388.378
Base-Backbone interact. energy: -1.909
local terms energy: -363.058941
where:
bonds (distance) C4'-P energy: -61.569
bonds (distance) P-C4' energy: -65.700
flat angles C4'-P-C4' energy: -75.931
flat angles P-C4'-P energy: -44.755
tors. eta vs tors. theta energy: -115.105
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: 3, replica: 7
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -1228.385328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.385328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.028166 (E_RNA)
where:
Base-Base interactions energy: -857.394
where: short stacking energy: -362.207
Base-Backbone interact. energy: -1.878
local terms energy: -369.756401
where:
bonds (distance) C4'-P energy: -66.864
bonds (distance) P-C4' energy: -67.893
flat angles C4'-P-C4' energy: -77.581
flat angles P-C4'-P energy: -57.325
tors. eta vs tors. theta energy: -100.093
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: 394
Temperature: 1.050000
Total energy: -1176.017145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.017145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.434498 (E_RNA)
where:
Base-Base interactions energy: -839.858
where: short stacking energy: -351.075
Base-Backbone interact. energy: -0.858
local terms energy: -335.718183
where:
bonds (distance) C4'-P energy: -55.890
bonds (distance) P-C4' energy: -57.742
flat angles C4'-P-C4' energy: -72.519
flat angles P-C4'-P energy: -49.045
tors. eta vs tors. theta energy: -100.522
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: 5, replica: 1
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -1131.439602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.439602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.280888 (E_RNA)
where:
Base-Base interactions energy: -809.617
where: short stacking energy: -328.917
Base-Backbone interact. energy: -1.116
local terms energy: -321.547992
where:
bonds (distance) C4'-P energy: -60.381
bonds (distance) P-C4' energy: -58.449
flat angles C4'-P-C4' energy: -70.857
flat angles P-C4'-P energy: -43.254
tors. eta vs tors. theta energy: -88.607
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: 4
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -1110.716057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.716057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.376114 (E_RNA)
where:
Base-Base interactions energy: -784.535
where: short stacking energy: -328.337
Base-Backbone interact. energy: -0.136
local terms energy: -328.705158
where:
bonds (distance) C4'-P energy: -44.485
bonds (distance) P-C4' energy: -67.020
flat angles C4'-P-C4' energy: -69.220
flat angles P-C4'-P energy: -55.521
tors. eta vs tors. theta energy: -92.459
Dist. restrs. and SS energy: 2.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -1045.497773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.497773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.679916 (E_RNA)
where:
Base-Base interactions energy: -744.813
where: short stacking energy: -299.994
Base-Backbone interact. energy: 1.512
local terms energy: -303.378830
where:
bonds (distance) C4'-P energy: -50.546
bonds (distance) P-C4' energy: -54.054
flat angles C4'-P-C4' energy: -70.421
flat angles P-C4'-P energy: -47.768
tors. eta vs tors. theta energy: -80.590
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -1046.152298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.152298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.986019 (E_RNA)
where:
Base-Base interactions energy: -737.940
where: short stacking energy: -306.709
Base-Backbone interact. energy: 1.166
local terms energy: -310.211590
where:
bonds (distance) C4'-P energy: -63.015
bonds (distance) P-C4' energy: -53.958
flat angles C4'-P-C4' energy: -70.444
flat angles P-C4'-P energy: -39.356
tors. eta vs tors. theta energy: -83.438
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: 9, replica: 2
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -980.847968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.847968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.436159 (E_RNA)
where:
Base-Base interactions energy: -726.597
where: short stacking energy: -271.540
Base-Backbone interact. energy: 5.500
local terms energy: -261.339823
where:
bonds (distance) C4'-P energy: -56.857
bonds (distance) P-C4' energy: -31.646
flat angles C4'-P-C4' energy: -64.716
flat angles P-C4'-P energy: -35.982
tors. eta vs tors. theta energy: -72.139
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: 10, replica: 3
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -927.192997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.192997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.400064 (E_RNA)
where:
Base-Base interactions energy: -662.110
where: short stacking energy: -260.074
Base-Backbone interact. energy: 0.634
local terms energy: -267.924289
where:
bonds (distance) C4'-P energy: -34.763
bonds (distance) P-C4' energy: -60.139
flat angles C4'-P-C4' energy: -54.768
flat angles P-C4'-P energy: -48.191
tors. eta vs tors. theta energy: -70.064
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: 1, replica: 9
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1318.001334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.001334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.908063 (E_RNA)
where:
Base-Base interactions energy: -933.817
where: short stacking energy: -379.920
Base-Backbone interact. energy: -2.192
local terms energy: -382.898376
where:
bonds (distance) C4'-P energy: -74.139
bonds (distance) P-C4' energy: -61.296
flat angles C4'-P-C4' energy: -83.583
flat angles P-C4'-P energy: -52.867
tors. eta vs tors. theta energy: -111.013
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: 2, replica: 10
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -1366.115713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.115713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1366.418808 (E_RNA)
where:
Base-Base interactions energy: -961.727
where: short stacking energy: -387.757
Base-Backbone interact. energy: -1.676
local terms energy: -403.016065
where:
bonds (distance) C4'-P energy: -74.521
bonds (distance) P-C4' energy: -73.161
flat angles C4'-P-C4' energy: -84.125
flat angles P-C4'-P energy: -60.335
tors. eta vs tors. theta energy: -110.875
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -1230.668135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.668135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.880667 (E_RNA)
where:
Base-Base interactions energy: -876.656
where: short stacking energy: -372.170
Base-Backbone interact. energy: -1.180
local terms energy: -354.044757
where:
bonds (distance) C4'-P energy: -60.488
bonds (distance) P-C4' energy: -65.163
flat angles C4'-P-C4' energy: -77.519
flat angles P-C4'-P energy: -44.872
tors. eta vs tors. theta energy: -106.002
Dist. restrs. and SS energy: 1.213 (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: 395
Temperature: 1.050000
Total energy: -1168.419006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.419006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.267860 (E_RNA)
where:
Base-Base interactions energy: -831.894
where: short stacking energy: -361.194
Base-Backbone interact. energy: 1.818
local terms energy: -339.191421
where:
bonds (distance) C4'-P energy: -64.523
bonds (distance) P-C4' energy: -58.215
flat angles C4'-P-C4' energy: -75.902
flat angles P-C4'-P energy: -38.144
tors. eta vs tors. theta energy: -102.406
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: 5, replica: 1
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -1146.499009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.499009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.285052 (E_RNA)
where:
Base-Base interactions energy: -795.071
where: short stacking energy: -330.272
Base-Backbone interact. energy: -0.783
local terms energy: -352.431068
where:
bonds (distance) C4'-P energy: -63.010
bonds (distance) P-C4' energy: -63.984
flat angles C4'-P-C4' energy: -70.745
flat angles P-C4'-P energy: -52.939
tors. eta vs tors. theta energy: -101.752
Dist. restrs. and SS energy: 1.786 (S_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: 395
Temperature: 1.150000
Total energy: -1100.595394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.595394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.032513 (E_RNA)
where:
Base-Base interactions energy: -770.467
where: short stacking energy: -325.678
Base-Backbone interact. energy: -0.191
local terms energy: -330.374899
where:
bonds (distance) C4'-P energy: -57.483
bonds (distance) P-C4' energy: -65.795
flat angles C4'-P-C4' energy: -69.679
flat angles P-C4'-P energy: -54.097
tors. eta vs tors. theta energy: -83.321
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: 6
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -1041.462596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.462596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.074017 (E_RNA)
where:
Base-Base interactions energy: -738.486
where: short stacking energy: -303.941
Base-Backbone interact. energy: 1.569
local terms energy: -307.567144
where:
bonds (distance) C4'-P energy: -63.309
bonds (distance) P-C4' energy: -54.281
flat angles C4'-P-C4' energy: -67.586
flat angles P-C4'-P energy: -50.442
tors. eta vs tors. theta energy: -71.949
Dist. restrs. and SS energy: 1.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -1031.414084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.414084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.720236 (E_RNA)
where:
Base-Base interactions energy: -735.152
where: short stacking energy: -301.639
Base-Backbone interact. energy: -0.920
local terms energy: -296.648059
where:
bonds (distance) C4'-P energy: -42.572
bonds (distance) P-C4' energy: -59.318
flat angles C4'-P-C4' energy: -65.165
flat angles P-C4'-P energy: -46.602
tors. eta vs tors. theta energy: -82.991
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -998.212560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.212560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.052041 (E_RNA)
where:
Base-Base interactions energy: -721.042
where: short stacking energy: -301.285
Base-Backbone interact. energy: 5.656
local terms energy: -284.665820
where:
bonds (distance) C4'-P energy: -50.398
bonds (distance) P-C4' energy: -70.363
flat angles C4'-P-C4' energy: -54.310
flat angles P-C4'-P energy: -35.129
tors. eta vs tors. theta energy: -74.466
Dist. restrs. and SS energy: 1.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -931.592176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.592176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.965770 (E_RNA)
where:
Base-Base interactions energy: -659.838
where: short stacking energy: -257.005
Base-Backbone interact. energy: 3.624
local terms energy: -277.751692
where:
bonds (distance) C4'-P energy: -47.835
bonds (distance) P-C4' energy: -59.657
flat angles C4'-P-C4' energy: -55.421
flat angles P-C4'-P energy: -49.013
tors. eta vs tors. theta energy: -65.825
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: 10
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1370.078895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.078895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1371.010246 (E_RNA)
where:
Base-Base interactions energy: -991.399
where: short stacking energy: -393.951
Base-Backbone interact. energy: -2.879
local terms energy: -376.732453
where:
bonds (distance) C4'-P energy: -69.732
bonds (distance) P-C4' energy: -62.539
flat angles C4'-P-C4' energy: -80.764
flat angles P-C4'-P energy: -45.492
tors. eta vs tors. theta energy: -118.205
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: 2, replica: 9
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -1299.494964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1299.494964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1300.527209 (E_RNA)
where:
Base-Base interactions energy: -931.741
where: short stacking energy: -381.683
Base-Backbone interact. energy: -1.236
local terms energy: -369.441155
where:
bonds (distance) C4'-P energy: -65.765
bonds (distance) P-C4' energy: -69.520
flat angles C4'-P-C4' energy: -70.328
flat angles P-C4'-P energy: -58.139
tors. eta vs tors. theta energy: -105.689
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -1236.119444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.119444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.607575 (E_RNA)
where:
Base-Base interactions energy: -887.381
where: short stacking energy: -366.033
Base-Backbone interact. energy: -0.554
local terms energy: -349.672908
where:
bonds (distance) C4'-P energy: -69.571
bonds (distance) P-C4' energy: -55.668
flat angles C4'-P-C4' energy: -69.839
flat angles P-C4'-P energy: -49.685
tors. eta vs tors. theta energy: -104.910
Dist. restrs. and SS energy: 1.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -1179.663886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.663886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.478290 (E_RNA)
where:
Base-Base interactions energy: -833.776
where: short stacking energy: -353.833
Base-Backbone interact. energy: -1.866
local terms energy: -344.836103
where:
bonds (distance) C4'-P energy: -55.786
bonds (distance) P-C4' energy: -62.845
flat angles C4'-P-C4' energy: -79.728
flat angles P-C4'-P energy: -51.154
tors. eta vs tors. theta energy: -95.323
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: 5, replica: 4
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -1090.637577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.637577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.952360 (E_RNA)
where:
Base-Base interactions energy: -771.857
where: short stacking energy: -324.662
Base-Backbone interact. energy: -0.417
local terms energy: -319.678126
where:
bonds (distance) C4'-P energy: -57.699
bonds (distance) P-C4' energy: -58.261
flat angles C4'-P-C4' energy: -70.537
flat angles P-C4'-P energy: -51.948
tors. eta vs tors. theta energy: -81.234
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: 6, replica: 1
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -1120.502146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.502146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.199825 (E_RNA)
where:
Base-Base interactions energy: -811.211
where: short stacking energy: -321.729
Base-Backbone interact. energy: -0.268
local terms energy: -309.721093
where:
bonds (distance) C4'-P energy: -47.308
bonds (distance) P-C4' energy: -53.284
flat angles C4'-P-C4' energy: -75.045
flat angles P-C4'-P energy: -47.246
tors. eta vs tors. theta energy: -86.838
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -1036.196739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.196739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.216645 (E_RNA)
where:
Base-Base interactions energy: -721.600
where: short stacking energy: -295.836
Base-Backbone interact. energy: -1.114
local terms energy: -314.502979
where:
bonds (distance) C4'-P energy: -58.141
bonds (distance) P-C4' energy: -63.999
flat angles C4'-P-C4' energy: -68.902
flat angles P-C4'-P energy: -42.852
tors. eta vs tors. theta energy: -80.609
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: 8, replica: 5
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -1024.737679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.737679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.399134 (E_RNA)
where:
Base-Base interactions energy: -714.364
where: short stacking energy: -294.479
Base-Backbone interact. energy: -0.259
local terms energy: -311.776177
where:
bonds (distance) C4'-P energy: -59.564
bonds (distance) P-C4' energy: -61.815
flat angles C4'-P-C4' energy: -63.620
flat angles P-C4'-P energy: -45.687
tors. eta vs tors. theta energy: -81.091
Dist. restrs. and SS energy: 1.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -987.775064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.775064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.379716 (E_RNA)
where:
Base-Base interactions energy: -701.365
where: short stacking energy: -291.405
Base-Backbone interact. energy: 2.213
local terms energy: -290.227529
where:
bonds (distance) C4'-P energy: -46.323
bonds (distance) P-C4' energy: -63.319
flat angles C4'-P-C4' energy: -65.476
flat angles P-C4'-P energy: -40.586
tors. eta vs tors. theta energy: -74.523
Dist. restrs. and SS energy: 1.605 (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: 3
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -929.364346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.364346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.307392 (E_RNA)
where:
Base-Base interactions energy: -664.452
where: short stacking energy: -270.129
Base-Backbone interact. energy: -2.290
local terms energy: -264.565344
where:
bonds (distance) C4'-P energy: -47.165
bonds (distance) P-C4' energy: -58.638
flat angles C4'-P-C4' energy: -45.253
flat angles P-C4'-P energy: -44.483
tors. eta vs tors. theta energy: -69.026
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1358.594418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.594418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.584578 (E_RNA)
where:
Base-Base interactions energy: -979.638
where: short stacking energy: -390.142
Base-Backbone interact. energy: -1.610
local terms energy: -378.336672
where:
bonds (distance) C4'-P energy: -63.017
bonds (distance) P-C4' energy: -64.966
flat angles C4'-P-C4' energy: -81.679
flat angles P-C4'-P energy: -55.135
tors. eta vs tors. theta energy: -113.539
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: 2, replica: 9
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -1288.287908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.287908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.816539 (E_RNA)
where:
Base-Base interactions energy: -914.361
where: short stacking energy: -362.962
Base-Backbone interact. energy: -2.021
local terms energy: -372.434304
where:
bonds (distance) C4'-P energy: -68.803
bonds (distance) P-C4' energy: -65.361
flat angles C4'-P-C4' energy: -82.813
flat angles P-C4'-P energy: -51.574
tors. eta vs tors. theta energy: -103.883
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -1257.900358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.900358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.396201 (E_RNA)
where:
Base-Base interactions energy: -892.821
where: short stacking energy: -370.662
Base-Backbone interact. energy: -1.684
local terms energy: -363.891100
where:
bonds (distance) C4'-P energy: -63.265
bonds (distance) P-C4' energy: -73.526
flat angles C4'-P-C4' energy: -72.277
flat angles P-C4'-P energy: -49.483
tors. eta vs tors. theta energy: -105.340
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: 8
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -1173.149049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.149049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.726988 (E_RNA)
where:
Base-Base interactions energy: -827.901
where: short stacking energy: -347.008
Base-Backbone interact. energy: -1.521
local terms energy: -345.304401
where:
bonds (distance) C4'-P energy: -54.036
bonds (distance) P-C4' energy: -72.935
flat angles C4'-P-C4' energy: -70.781
flat angles P-C4'-P energy: -48.255
tors. eta vs tors. theta energy: -99.299
Dist. restrs. and SS energy: 1.578 (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: 4
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -1108.045231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.045231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.711598 (E_RNA)
where:
Base-Base interactions energy: -773.060
where: short stacking energy: -330.617
Base-Backbone interact. energy: -0.216
local terms energy: -335.435487
where:
bonds (distance) C4'-P energy: -68.438
bonds (distance) P-C4' energy: -54.275
flat angles C4'-P-C4' energy: -74.591
flat angles P-C4'-P energy: -47.786
tors. eta vs tors. theta energy: -90.345
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -1082.120476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.120476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.425071 (E_RNA)
where:
Base-Base interactions energy: -779.067
where: short stacking energy: -312.842
Base-Backbone interact. energy: -1.864
local terms energy: -303.494166
where:
bonds (distance) C4'-P energy: -47.808
bonds (distance) P-C4' energy: -60.249
flat angles C4'-P-C4' energy: -69.573
flat angles P-C4'-P energy: -44.520
tors. eta vs tors. theta energy: -81.343
Dist. restrs. and SS energy: 2.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -1038.526278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.526278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.092120 (E_RNA)
where:
Base-Base interactions energy: -721.255
where: short stacking energy: -298.678
Base-Backbone interact. energy: -0.656
local terms energy: -318.181658
where:
bonds (distance) C4'-P energy: -56.059
bonds (distance) P-C4' energy: -68.144
flat angles C4'-P-C4' energy: -67.213
flat angles P-C4'-P energy: -51.930
tors. eta vs tors. theta energy: -74.835
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -1025.802549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.802549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.188111 (E_RNA)
where:
Base-Base interactions energy: -712.087
where: short stacking energy: -294.934
Base-Backbone interact. energy: -0.954
local terms energy: -314.147171
where:
bonds (distance) C4'-P energy: -55.958
bonds (distance) P-C4' energy: -57.561
flat angles C4'-P-C4' energy: -70.304
flat angles P-C4'-P energy: -42.990
tors. eta vs tors. theta energy: -87.334
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -975.002342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.002342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.327974 (E_RNA)
where:
Base-Base interactions energy: -690.863
where: short stacking energy: -277.334
Base-Backbone interact. energy: -0.789
local terms energy: -285.676061
where:
bonds (distance) C4'-P energy: -57.010
bonds (distance) P-C4' energy: -46.604
flat angles C4'-P-C4' energy: -64.688
flat angles P-C4'-P energy: -45.854
tors. eta vs tors. theta energy: -71.521
Dist. restrs. and SS energy: 2.326 (S_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: 397
Temperature: 1.350000
Total energy: -888.888063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.888063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.598904 (E_RNA)
where:
Base-Base interactions energy: -640.206
where: short stacking energy: -260.489
Base-Backbone interact. energy: 1.945
local terms energy: -252.337925
where:
bonds (distance) C4'-P energy: -59.181
bonds (distance) P-C4' energy: -48.995
flat angles C4'-P-C4' energy: -53.910
flat angles P-C4'-P energy: -32.326
tors. eta vs tors. theta energy: -57.925
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: 1, replica: 10
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1364.410897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1364.410897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1365.476687 (E_RNA)
where:
Base-Base interactions energy: -969.354
where: short stacking energy: -383.942
Base-Backbone interact. energy: -2.855
local terms energy: -393.267435
where:
bonds (distance) C4'-P energy: -70.114
bonds (distance) P-C4' energy: -70.277
flat angles C4'-P-C4' energy: -79.464
flat angles P-C4'-P energy: -61.094
tors. eta vs tors. theta energy: -112.318
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: 2, replica: 9
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -1287.969403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.969403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.464728 (E_RNA)
where:
Base-Base interactions energy: -918.196
where: short stacking energy: -369.063
Base-Backbone interact. energy: -1.528
local terms energy: -368.739882
where:
bonds (distance) C4'-P energy: -65.846
bonds (distance) P-C4' energy: -65.709
flat angles C4'-P-C4' energy: -75.206
flat angles P-C4'-P energy: -60.266
tors. eta vs tors. theta energy: -101.713
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: 3, replica: 7
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -1244.034735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.034735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.702310 (E_RNA)
where:
Base-Base interactions energy: -865.749
where: short stacking energy: -356.536
Base-Backbone interact. energy: -0.089
local terms energy: -378.865216
where:
bonds (distance) C4'-P energy: -66.648
bonds (distance) P-C4' energy: -66.512
flat angles C4'-P-C4' energy: -76.659
flat angles P-C4'-P energy: -58.604
tors. eta vs tors. theta energy: -110.441
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -1165.494358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.494358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.502916 (E_RNA)
where:
Base-Base interactions energy: -822.213
where: short stacking energy: -332.461
Base-Backbone interact. energy: 2.101
local terms energy: -346.390843
where:
bonds (distance) C4'-P energy: -67.771
bonds (distance) P-C4' energy: -61.234
flat angles C4'-P-C4' energy: -79.757
flat angles P-C4'-P energy: -47.817
tors. eta vs tors. theta energy: -89.813
Dist. restrs. and SS energy: 1.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -1143.160372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.160372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.358399 (E_RNA)
where:
Base-Base interactions energy: -801.610
where: short stacking energy: -328.720
Base-Backbone interact. energy: -1.182
local terms energy: -341.566318
where:
bonds (distance) C4'-P energy: -55.414
bonds (distance) P-C4' energy: -61.992
flat angles C4'-P-C4' energy: -73.998
flat angles P-C4'-P energy: -55.681
tors. eta vs tors. theta energy: -94.481
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -1108.260753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.260753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.034255 (E_RNA)
where:
Base-Base interactions energy: -789.425
where: short stacking energy: -319.722
Base-Backbone interact. energy: -0.165
local terms energy: -320.444009
where:
bonds (distance) C4'-P energy: -51.594
bonds (distance) P-C4' energy: -71.730
flat angles C4'-P-C4' energy: -63.549
flat angles P-C4'-P energy: -43.556
tors. eta vs tors. theta energy: -90.016
Dist. restrs. and SS energy: 1.774 (S_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: 398
Temperature: 1.200000
Total energy: -1077.846056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.846056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.480294 (E_RNA)
where:
Base-Base interactions energy: -765.653
where: short stacking energy: -317.804
Base-Backbone interact. energy: -0.620
local terms energy: -313.207445
where:
bonds (distance) C4'-P energy: -53.747
bonds (distance) P-C4' energy: -62.495
flat angles C4'-P-C4' energy: -61.966
flat angles P-C4'-P energy: -42.691
tors. eta vs tors. theta energy: -92.309
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: 8, replica: 6
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -1010.861917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.861917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.877186 (E_RNA)
where:
Base-Base interactions energy: -714.905
where: short stacking energy: -286.213
Base-Backbone interact. energy: 0.441
local terms energy: -297.414007
where:
bonds (distance) C4'-P energy: -47.852
bonds (distance) P-C4' energy: -61.534
flat angles C4'-P-C4' energy: -64.753
flat angles P-C4'-P energy: -44.748
tors. eta vs tors. theta energy: -78.527
Dist. restrs. and SS energy: 1.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -967.900632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.900632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.679768 (E_RNA)
where:
Base-Base interactions energy: -671.971
where: short stacking energy: -268.997
Base-Backbone interact. energy: 2.675
local terms energy: -301.384217
where:
bonds (distance) C4'-P energy: -57.675
bonds (distance) P-C4' energy: -66.047
flat angles C4'-P-C4' energy: -60.710
flat angles P-C4'-P energy: -37.952
tors. eta vs tors. theta energy: -79.000
Dist. restrs. and SS energy: 2.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -954.701040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.701040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.639929 (E_RNA)
where:
Base-Base interactions energy: -669.045
where: short stacking energy: -277.549
Base-Backbone interact. energy: 2.408
local terms energy: -290.002967
where:
bonds (distance) C4'-P energy: -48.167
bonds (distance) P-C4' energy: -61.186
flat angles C4'-P-C4' energy: -67.687
flat angles P-C4'-P energy: -38.083
tors. eta vs tors. theta energy: -74.880
Dist. restrs. and SS energy: 1.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1347.652646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.652646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.982313 (E_RNA)
where:
Base-Base interactions energy: -979.094
where: short stacking energy: -386.232
Base-Backbone interact. energy: -1.687
local terms energy: -367.201760
where:
bonds (distance) C4'-P energy: -63.640
bonds (distance) P-C4' energy: -68.394
flat angles C4'-P-C4' energy: -76.793
flat angles P-C4'-P energy: -52.722
tors. eta vs tors. theta energy: -105.652
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -1258.394713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.394713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.164375 (E_RNA)
where:
Base-Base interactions energy: -883.306
where: short stacking energy: -374.929
Base-Backbone interact. energy: 0.541
local terms energy: -376.399518
where:
bonds (distance) C4'-P energy: -66.194
bonds (distance) P-C4' energy: -73.349
flat angles C4'-P-C4' energy: -76.130
flat angles P-C4'-P energy: -55.969
tors. eta vs tors. theta energy: -104.758
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: 3, replica: 9
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -1268.994832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.994832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.423671 (E_RNA)
where:
Base-Base interactions energy: -885.126
where: short stacking energy: -356.958
Base-Backbone interact. energy: -0.108
local terms energy: -384.189524
where:
bonds (distance) C4'-P energy: -64.926
bonds (distance) P-C4' energy: -70.029
flat angles C4'-P-C4' energy: -82.496
flat angles P-C4'-P energy: -59.834
tors. eta vs tors. theta energy: -106.905
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: 4, replica: 1
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -1152.324663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.324663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.581938 (E_RNA)
where:
Base-Base interactions energy: -818.440
where: short stacking energy: -355.240
Base-Backbone interact. energy: -0.792
local terms energy: -334.350112
where:
bonds (distance) C4'-P energy: -63.721
bonds (distance) P-C4' energy: -68.297
flat angles C4'-P-C4' energy: -65.872
flat angles P-C4'-P energy: -37.395
tors. eta vs tors. theta energy: -99.066
Dist. restrs. and SS energy: 1.257 (S_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: -1135.545974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.545974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.095823 (E_RNA)
where:
Base-Base interactions energy: -811.788
where: short stacking energy: -331.976
Base-Backbone interact. energy: 3.278
local terms energy: -327.586412
where:
bonds (distance) C4'-P energy: -55.027
bonds (distance) P-C4' energy: -69.399
flat angles C4'-P-C4' energy: -65.689
flat angles P-C4'-P energy: -48.916
tors. eta vs tors. theta energy: -88.555
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -1097.803628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.803628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.768748 (E_RNA)
where:
Base-Base interactions energy: -772.763
where: short stacking energy: -325.914
Base-Backbone interact. energy: -1.411
local terms energy: -324.594253
where:
bonds (distance) C4'-P energy: -58.127
bonds (distance) P-C4' energy: -48.056
flat angles C4'-P-C4' energy: -76.067
flat angles P-C4'-P energy: -47.771
tors. eta vs tors. theta energy: -94.574
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: 7, replica: 5
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -1070.872218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.872218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.034847 (E_RNA)
where:
Base-Base interactions energy: -762.805
where: short stacking energy: -299.484
Base-Backbone interact. energy: -1.992
local terms energy: -307.237741
where:
bonds (distance) C4'-P energy: -54.826
bonds (distance) P-C4' energy: -51.012
flat angles C4'-P-C4' energy: -78.962
flat angles P-C4'-P energy: -37.765
tors. eta vs tors. theta energy: -84.673
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: 8, replica: 3
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -1004.157022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.157022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.477339 (E_RNA)
where:
Base-Base interactions energy: -709.819
where: short stacking energy: -282.015
Base-Backbone interact. energy: -0.792
local terms energy: -296.866572
where:
bonds (distance) C4'-P energy: -48.858
bonds (distance) P-C4' energy: -67.554
flat angles C4'-P-C4' energy: -60.551
flat angles P-C4'-P energy: -40.580
tors. eta vs tors. theta energy: -79.324
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: 9, replica: 6
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -1047.870704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.870704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.068942 (E_RNA)
where:
Base-Base interactions energy: -742.696
where: short stacking energy: -310.710
Base-Backbone interact. energy: -1.109
local terms energy: -305.263824
where:
bonds (distance) C4'-P energy: -50.224
bonds (distance) P-C4' energy: -68.134
flat angles C4'-P-C4' energy: -63.029
flat angles P-C4'-P energy: -42.363
tors. eta vs tors. theta energy: -81.513
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -935.729545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.729545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.072490 (E_RNA)
where:
Base-Base interactions energy: -660.783
where: short stacking energy: -258.260
Base-Backbone interact. energy: -0.173
local terms energy: -276.115828
where:
bonds (distance) C4'-P energy: -52.821
bonds (distance) P-C4' energy: -64.764
flat angles C4'-P-C4' energy: -59.644
flat angles P-C4'-P energy: -39.267
tors. eta vs tors. theta energy: -59.620
Dist. restrs. and SS energy: 1.343 (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: 10
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -1344.947002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1344.947002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.547989 (E_RNA)
where:
Base-Base interactions energy: -962.357
where: short stacking energy: -378.203
Base-Backbone interact. energy: -3.074
local terms energy: -380.116931
where:
bonds (distance) C4'-P energy: -74.155
bonds (distance) P-C4' energy: -68.407
flat angles C4'-P-C4' energy: -77.109
flat angles P-C4'-P energy: -53.307
tors. eta vs tors. theta energy: -107.139
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: 2, replica: 7
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -1284.325679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.325679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.602335 (E_RNA)
where:
Base-Base interactions energy: -896.842
where: short stacking energy: -376.525
Base-Backbone interact. energy: 1.176
local terms energy: -388.936653
where:
bonds (distance) C4'-P energy: -72.083
bonds (distance) P-C4' energy: -70.807
flat angles C4'-P-C4' energy: -77.845
flat angles P-C4'-P energy: -52.571
tors. eta vs tors. theta energy: -115.631
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: 400
Temperature: 1.000000
Total energy: -1295.871119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.871119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.229182 (E_RNA)
where:
Base-Base interactions energy: -930.838
where: short stacking energy: -372.258
Base-Backbone interact. energy: -1.143
local terms energy: -364.249102
where:
bonds (distance) C4'-P energy: -66.789
bonds (distance) P-C4' energy: -58.976
flat angles C4'-P-C4' energy: -76.524
flat angles P-C4'-P energy: -51.817
tors. eta vs tors. theta energy: -110.143
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -1137.378090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.378090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.871628 (E_RNA)
where:
Base-Base interactions energy: -812.651
where: short stacking energy: -337.102
Base-Backbone interact. energy: -1.461
local terms energy: -323.758858
where:
bonds (distance) C4'-P energy: -58.029
bonds (distance) P-C4' energy: -62.554
flat angles C4'-P-C4' energy: -73.491
flat angles P-C4'-P energy: -42.681
tors. eta vs tors. theta energy: -87.004
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: 8
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -1132.399084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.399084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.968284 (E_RNA)
where:
Base-Base interactions energy: -796.109
where: short stacking energy: -329.712
Base-Backbone interact. energy: -1.343
local terms energy: -336.515885
where:
bonds (distance) C4'-P energy: -70.277
bonds (distance) P-C4' energy: -65.718
flat angles C4'-P-C4' energy: -65.808
flat angles P-C4'-P energy: -46.214
tors. eta vs tors. theta energy: -88.499
Dist. restrs. and SS energy: 1.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -1085.313245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.313245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.504276 (E_RNA)
where:
Base-Base interactions energy: -763.427
where: short stacking energy: -313.801
Base-Backbone interact. energy: -1.073
local terms energy: -322.003586
where:
bonds (distance) C4'-P energy: -62.036
bonds (distance) P-C4' energy: -61.831
flat angles C4'-P-C4' energy: -64.069
flat angles P-C4'-P energy: -46.332
tors. eta vs tors. theta energy: -87.736
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -1082.251232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.251232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.750972 (E_RNA)
where:
Base-Base interactions energy: -761.171
where: short stacking energy: -314.441
Base-Backbone interact. energy: -1.531
local terms energy: -320.048559
where:
bonds (distance) C4'-P energy: -63.375
bonds (distance) P-C4' energy: -62.952
flat angles C4'-P-C4' energy: -70.037
flat angles P-C4'-P energy: -43.104
tors. eta vs tors. theta energy: -80.580
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: 8, replica: 3
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -976.698994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.698994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.835856 (E_RNA)
where:
Base-Base interactions energy: -698.896
where: short stacking energy: -280.215
Base-Backbone interact. energy: 0.252
local terms energy: -279.192235
where:
bonds (distance) C4'-P energy: -50.288
bonds (distance) P-C4' energy: -48.296
flat angles C4'-P-C4' energy: -62.486
flat angles P-C4'-P energy: -44.328
tors. eta vs tors. theta energy: -73.794
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -1025.808408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.808408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.273759 (E_RNA)
where:
Base-Base interactions energy: -737.818
where: short stacking energy: -296.634
Base-Backbone interact. energy: 2.077
local terms energy: -291.533018
where:
bonds (distance) C4'-P energy: -56.775
bonds (distance) P-C4' energy: -60.643
flat angles C4'-P-C4' energy: -61.227
flat angles P-C4'-P energy: -38.880
tors. eta vs tors. theta energy: -74.008
Dist. restrs. and SS energy: 1.465 (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: 2
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -952.819283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.819283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.386174 (E_RNA)
where:
Base-Base interactions energy: -683.053
where: short stacking energy: -270.581
Base-Backbone interact. energy: 0.491
local terms energy: -270.824698
where:
bonds (distance) C4'-P energy: -59.557
bonds (distance) P-C4' energy: -35.223
flat angles C4'-P-C4' energy: -67.900
flat angles P-C4'-P energy: -36.207
tors. eta vs tors. theta energy: -71.938
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -1372.781923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1372.781923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1373.110047 (E_RNA)
where:
Base-Base interactions energy: -982.673
where: short stacking energy: -401.963
Base-Backbone interact. energy: -2.030
local terms energy: -388.406358
where:
bonds (distance) C4'-P energy: -67.470
bonds (distance) P-C4' energy: -71.454
flat angles C4'-P-C4' energy: -76.759
flat angles P-C4'-P energy: -56.618
tors. eta vs tors. theta energy: -116.106
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -1291.275853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.275853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.062474 (E_RNA)
where:
Base-Base interactions energy: -926.858
where: short stacking energy: -375.739
Base-Backbone interact. energy: -0.801
local terms energy: -364.403283
where:
bonds (distance) C4'-P energy: -62.343
bonds (distance) P-C4' energy: -66.451
flat angles C4'-P-C4' energy: -80.427
flat angles P-C4'-P energy: -52.629
tors. eta vs tors. theta energy: -102.554
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -1239.407730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.407730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.863187 (E_RNA)
where:
Base-Base interactions energy: -886.225
where: short stacking energy: -376.950
Base-Backbone interact. energy: -1.694
local terms energy: -351.944171
where:
bonds (distance) C4'-P energy: -57.485
bonds (distance) P-C4' energy: -56.752
flat angles C4'-P-C4' energy: -76.940
flat angles P-C4'-P energy: -46.572
tors. eta vs tors. theta energy: -114.194
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -1153.064753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.064753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.851708 (E_RNA)
where:
Base-Base interactions energy: -822.102
where: short stacking energy: -333.034
Base-Backbone interact. energy: -0.170
local terms energy: -331.579390
where:
bonds (distance) C4'-P energy: -61.860
bonds (distance) P-C4' energy: -70.406
flat angles C4'-P-C4' energy: -68.448
flat angles P-C4'-P energy: -45.738
tors. eta vs tors. theta energy: -85.127
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: 8
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -1138.554161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.554161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.899171 (E_RNA)
where:
Base-Base interactions energy: -801.179
where: short stacking energy: -334.242
Base-Backbone interact. energy: -0.833
local terms energy: -337.887371
where:
bonds (distance) C4'-P energy: -57.324
bonds (distance) P-C4' energy: -56.384
flat angles C4'-P-C4' energy: -74.095
flat angles P-C4'-P energy: -53.725
tors. eta vs tors. theta energy: -96.359
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: 6, replica: 4
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -1082.369537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.369537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.103977 (E_RNA)
where:
Base-Base interactions energy: -751.721
where: short stacking energy: -319.459
Base-Backbone interact. energy: -1.186
local terms energy: -330.196617
where:
bonds (distance) C4'-P energy: -59.444
bonds (distance) P-C4' energy: -59.405
flat angles C4'-P-C4' energy: -69.688
flat angles P-C4'-P energy: -47.920
tors. eta vs tors. theta energy: -93.741
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: 7, replica: 5
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -1073.987667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.987667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.871530 (E_RNA)
where:
Base-Base interactions energy: -750.075
where: short stacking energy: -306.399
Base-Backbone interact. energy: -0.883
local terms energy: -323.913830
where:
bonds (distance) C4'-P energy: -58.787
bonds (distance) P-C4' energy: -61.585
flat angles C4'-P-C4' energy: -68.997
flat angles P-C4'-P energy: -51.717
tors. eta vs tors. theta energy: -82.828
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: 8, replica: 6
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -1032.156177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.156177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.150449 (E_RNA)
where:
Base-Base interactions energy: -724.022
where: short stacking energy: -281.196
Base-Backbone interact. energy: -0.004
local terms energy: -310.124718
where:
bonds (distance) C4'-P energy: -51.327
bonds (distance) P-C4' energy: -57.240
flat angles C4'-P-C4' energy: -73.304
flat angles P-C4'-P energy: -41.023
tors. eta vs tors. theta energy: -87.230
Dist. restrs. and SS energy: 1.994 (S_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: 401
Temperature: 1.300000
Total energy: -958.297773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.297773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.245303 (E_RNA)
where:
Base-Base interactions energy: -680.431
where: short stacking energy: -274.603
Base-Backbone interact. energy: -0.557
local terms energy: -279.257761
where:
bonds (distance) C4'-P energy: -48.907
bonds (distance) P-C4' energy: -60.347
flat angles C4'-P-C4' energy: -55.083
flat angles P-C4'-P energy: -49.358
tors. eta vs tors. theta energy: -65.563
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: 10, replica: 2
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -952.347342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.347342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.493230 (E_RNA)
where:
Base-Base interactions energy: -678.921
where: short stacking energy: -261.436
Base-Backbone interact. energy: 1.809
local terms energy: -276.380964
where:
bonds (distance) C4'-P energy: -47.461
bonds (distance) P-C4' energy: -52.470
flat angles C4'-P-C4' energy: -61.752
flat angles P-C4'-P energy: -42.927
tors. eta vs tors. theta energy: -71.770
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: 1, replica: 10
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -1359.259895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1359.259895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.410147 (E_RNA)
where:
Base-Base interactions energy: -986.243
where: short stacking energy: -388.704
Base-Backbone interact. energy: -3.121
local terms energy: -371.046600
where:
bonds (distance) C4'-P energy: -64.823
bonds (distance) P-C4' energy: -61.490
flat angles C4'-P-C4' energy: -77.041
flat angles P-C4'-P energy: -50.649
tors. eta vs tors. theta energy: -117.043
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -1294.209089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.209089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.659053 (E_RNA)
where:
Base-Base interactions energy: -923.760
where: short stacking energy: -381.932
Base-Backbone interact. energy: -1.064
local terms energy: -369.834585
where:
bonds (distance) C4'-P energy: -71.260
bonds (distance) P-C4' energy: -60.315
flat angles C4'-P-C4' energy: -73.889
flat angles P-C4'-P energy: -54.231
tors. eta vs tors. theta energy: -110.139
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -1245.904756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.904756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.325809 (E_RNA)
where:
Base-Base interactions energy: -882.717
where: short stacking energy: -377.803
Base-Backbone interact. energy: 1.448
local terms energy: -365.056979
where:
bonds (distance) C4'-P energy: -59.428
bonds (distance) P-C4' energy: -71.817
flat angles C4'-P-C4' energy: -73.319
flat angles P-C4'-P energy: -48.964
tors. eta vs tors. theta energy: -111.528
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: 4, replica: 1
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -1134.961761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.961761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.636923 (E_RNA)
where:
Base-Base interactions energy: -814.494
where: short stacking energy: -322.101
Base-Backbone interact. energy: -0.659
local terms energy: -320.483624
where:
bonds (distance) C4'-P energy: -63.029
bonds (distance) P-C4' energy: -55.458
flat angles C4'-P-C4' energy: -74.302
flat angles P-C4'-P energy: -40.447
tors. eta vs tors. theta energy: -87.248
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: 402
Temperature: 1.100000
Total energy: -1182.303830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.303830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.582372 (E_RNA)
where:
Base-Base interactions energy: -845.977
where: short stacking energy: -380.240
Base-Backbone interact. energy: -0.187
local terms energy: -337.418187
where:
bonds (distance) C4'-P energy: -50.856
bonds (distance) P-C4' energy: -64.190
flat angles C4'-P-C4' energy: -73.089
flat angles P-C4'-P energy: -41.737
tors. eta vs tors. theta energy: -107.546
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: 6, replica: 4
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -1063.985234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.985234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.621075 (E_RNA)
where:
Base-Base interactions energy: -749.492
where: short stacking energy: -306.452
Base-Backbone interact. energy: -1.030
local terms energy: -314.099303
where:
bonds (distance) C4'-P energy: -45.845
bonds (distance) P-C4' energy: -71.290
flat angles C4'-P-C4' energy: -70.121
flat angles P-C4'-P energy: -48.486
tors. eta vs tors. theta energy: -78.358
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: 7, replica: 6
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -1047.512743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.512743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.519115 (E_RNA)
where:
Base-Base interactions energy: -743.754
where: short stacking energy: -304.932
Base-Backbone interact. energy: -0.031
local terms energy: -304.734119
where:
bonds (distance) C4'-P energy: -53.708
bonds (distance) P-C4' energy: -73.657
flat angles C4'-P-C4' energy: -61.301
flat angles P-C4'-P energy: -40.743
tors. eta vs tors. theta energy: -75.325
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -1038.888947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.888947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.786137 (E_RNA)
where:
Base-Base interactions energy: -722.925
where: short stacking energy: -298.832
Base-Backbone interact. energy: -0.852
local terms energy: -316.008829
where:
bonds (distance) C4'-P energy: -56.816
bonds (distance) P-C4' energy: -60.485
flat angles C4'-P-C4' energy: -63.496
flat angles P-C4'-P energy: -49.482
tors. eta vs tors. theta energy: -85.731
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -1000.243868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.243868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.869226 (E_RNA)
where:
Base-Base interactions energy: -731.398
where: short stacking energy: -303.827
Base-Backbone interact. energy: 7.631
local terms energy: -282.101579
where:
bonds (distance) C4'-P energy: -52.798
bonds (distance) P-C4' energy: -45.026
flat angles C4'-P-C4' energy: -63.489
flat angles P-C4'-P energy: -45.380
tors. eta vs tors. theta energy: -75.409
Dist. restrs. and SS energy: 5.625 (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: 3
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -931.172362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.172362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.794568 (E_RNA)
where:
Base-Base interactions energy: -669.439
where: short stacking energy: -264.556
Base-Backbone interact. energy: 1.736
local terms energy: -265.091509
where:
bonds (distance) C4'-P energy: -49.721
bonds (distance) P-C4' energy: -53.635
flat angles C4'-P-C4' energy: -61.767
flat angles P-C4'-P energy: -33.875
tors. eta vs tors. theta energy: -66.093
Dist. restrs. and SS energy: 1.622 (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: 10
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -1347.844730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.844730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.248011 (E_RNA)
where:
Base-Base interactions energy: -978.829
where: short stacking energy: -391.264
Base-Backbone interact. energy: -3.284
local terms energy: -366.135426
where:
bonds (distance) C4'-P energy: -58.640
bonds (distance) P-C4' energy: -67.635
flat angles C4'-P-C4' energy: -76.261
flat angles P-C4'-P energy: -53.452
tors. eta vs tors. theta energy: -110.146
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: 9
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -1280.933835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.933835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.268519 (E_RNA)
where:
Base-Base interactions energy: -913.710
where: short stacking energy: -380.262
Base-Backbone interact. energy: -1.008
local terms energy: -366.551061
where:
bonds (distance) C4'-P energy: -58.615
bonds (distance) P-C4' energy: -72.226
flat angles C4'-P-C4' energy: -76.339
flat angles P-C4'-P energy: -55.174
tors. eta vs tors. theta energy: -104.197
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -1213.801113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.801113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.617197 (E_RNA)
where:
Base-Base interactions energy: -855.390
where: short stacking energy: -359.755
Base-Backbone interact. energy: -1.540
local terms energy: -358.687074
where:
bonds (distance) C4'-P energy: -60.604
bonds (distance) P-C4' energy: -68.222
flat angles C4'-P-C4' energy: -74.678
flat angles P-C4'-P energy: -48.858
tors. eta vs tors. theta energy: -106.326
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: 4, replica: 8
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -1180.513365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.513365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.529196 (E_RNA)
where:
Base-Base interactions energy: -825.587
where: short stacking energy: -349.540
Base-Backbone interact. energy: 0.420
local terms energy: -356.362395
where:
bonds (distance) C4'-P energy: -66.116
bonds (distance) P-C4' energy: -66.198
flat angles C4'-P-C4' energy: -63.802
flat angles P-C4'-P energy: -53.449
tors. eta vs tors. theta energy: -106.796
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -1131.413236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.413236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.041015 (E_RNA)
where:
Base-Base interactions energy: -806.829
where: short stacking energy: -329.279
Base-Backbone interact. energy: -0.140
local terms energy: -325.072082
where:
bonds (distance) C4'-P energy: -61.399
bonds (distance) P-C4' energy: -58.351
flat angles C4'-P-C4' energy: -66.306
flat angles P-C4'-P energy: -49.548
tors. eta vs tors. theta energy: -89.469
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: 6, replica: 6
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -1082.301635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.301635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.277471 (E_RNA)
where:
Base-Base interactions energy: -767.690
where: short stacking energy: -320.382
Base-Backbone interact. energy: -1.816
local terms energy: -313.771081
where:
bonds (distance) C4'-P energy: -62.109
bonds (distance) P-C4' energy: -64.822
flat angles C4'-P-C4' energy: -60.243
flat angles P-C4'-P energy: -38.575
tors. eta vs tors. theta energy: -88.022
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: 7, replica: 4
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -1037.876126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.876126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.171675 (E_RNA)
where:
Base-Base interactions energy: -714.356
where: short stacking energy: -295.597
Base-Backbone interact. energy: -0.920
local terms energy: -323.895943
where:
bonds (distance) C4'-P energy: -54.117
bonds (distance) P-C4' energy: -71.916
flat angles C4'-P-C4' energy: -69.962
flat angles P-C4'-P energy: -54.030
tors. eta vs tors. theta energy: -73.870
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: 8, replica: 5
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -1043.268103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.268103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.685890 (E_RNA)
where:
Base-Base interactions energy: -735.918
where: short stacking energy: -294.691
Base-Backbone interact. energy: -0.305
local terms energy: -307.463408
where:
bonds (distance) C4'-P energy: -61.175
bonds (distance) P-C4' energy: -55.145
flat angles C4'-P-C4' energy: -67.380
flat angles P-C4'-P energy: -46.157
tors. eta vs tors. theta energy: -77.607
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: 2
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -965.623412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.623412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.759886 (E_RNA)
where:
Base-Base interactions energy: -680.187
where: short stacking energy: -277.945
Base-Backbone interact. energy: 5.673
local terms energy: -293.245364
where:
bonds (distance) C4'-P energy: -49.837
bonds (distance) P-C4' energy: -54.030
flat angles C4'-P-C4' energy: -70.257
flat angles P-C4'-P energy: -41.958
tors. eta vs tors. theta energy: -77.163
Dist. restrs. and SS energy: 2.136 (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: 3
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -923.947519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.947519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.697305 (E_RNA)
where:
Base-Base interactions energy: -669.585
where: short stacking energy: -266.501
Base-Backbone interact. energy: 2.790
local terms energy: -259.075099
where:
bonds (distance) C4'-P energy: -54.191
bonds (distance) P-C4' energy: -47.571
flat angles C4'-P-C4' energy: -58.712
flat angles P-C4'-P energy: -33.784
tors. eta vs tors. theta energy: -64.817
Dist. restrs. and SS energy: 1.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1348.998446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.998446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.514392 (E_RNA)
where:
Base-Base interactions energy: -963.146
where: short stacking energy: -382.143
Base-Backbone interact. energy: -1.756
local terms energy: -384.612510
where:
bonds (distance) C4'-P energy: -59.858
bonds (distance) P-C4' energy: -80.412
flat angles C4'-P-C4' energy: -82.134
flat angles P-C4'-P energy: -54.214
tors. eta vs tors. theta energy: -107.995
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: 2, replica: 9
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -1284.416751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.416751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.880674 (E_RNA)
where:
Base-Base interactions energy: -919.626
where: short stacking energy: -372.647
Base-Backbone interact. energy: -1.924
local terms energy: -364.329994
where:
bonds (distance) C4'-P energy: -62.038
bonds (distance) P-C4' energy: -57.424
flat angles C4'-P-C4' energy: -81.736
flat angles P-C4'-P energy: -55.807
tors. eta vs tors. theta energy: -107.325
Dist. restrs. and SS energy: 1.464 (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: 7
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -1235.588011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.588011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.839296 (E_RNA)
where:
Base-Base interactions energy: -869.668
where: short stacking energy: -367.007
Base-Backbone interact. energy: 0.482
local terms energy: -367.652999
where:
bonds (distance) C4'-P energy: -63.705
bonds (distance) P-C4' energy: -64.659
flat angles C4'-P-C4' energy: -76.472
flat angles P-C4'-P energy: -55.126
tors. eta vs tors. theta energy: -107.690
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: 4, replica: 8
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -1187.258387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.258387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.535138 (E_RNA)
where:
Base-Base interactions energy: -840.812
where: short stacking energy: -352.083
Base-Backbone interact. energy: 0.219
local terms energy: -347.941884
where:
bonds (distance) C4'-P energy: -65.296
bonds (distance) P-C4' energy: -57.542
flat angles C4'-P-C4' energy: -75.733
flat angles P-C4'-P energy: -50.631
tors. eta vs tors. theta energy: -98.741
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: 5, replica: 6
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -1119.126194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.126194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.866234 (E_RNA)
where:
Base-Base interactions energy: -779.156
where: short stacking energy: -330.968
Base-Backbone interact. energy: -0.673
local terms energy: -340.037242
where:
bonds (distance) C4'-P energy: -69.636
bonds (distance) P-C4' energy: -61.026
flat angles C4'-P-C4' energy: -69.674
flat angles P-C4'-P energy: -49.128
tors. eta vs tors. theta energy: -90.572
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: 1
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -1100.621697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.621697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.027883 (E_RNA)
where:
Base-Base interactions energy: -780.769
where: short stacking energy: -322.575
Base-Backbone interact. energy: -0.255
local terms energy: -321.004278
where:
bonds (distance) C4'-P energy: -57.315
bonds (distance) P-C4' energy: -74.206
flat angles C4'-P-C4' energy: -62.868
flat angles P-C4'-P energy: -44.755
tors. eta vs tors. theta energy: -81.860
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: 7, replica: 5
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -1111.702816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.702816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.774897 (E_RNA)
where:
Base-Base interactions energy: -788.143
where: short stacking energy: -333.935
Base-Backbone interact. energy: -0.386
local terms energy: -324.246144
where:
bonds (distance) C4'-P energy: -58.386
bonds (distance) P-C4' energy: -52.863
flat angles C4'-P-C4' energy: -68.528
flat angles P-C4'-P energy: -46.063
tors. eta vs tors. theta energy: -98.407
Dist. restrs. and SS energy: 1.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -1036.157968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.157968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.399582 (E_RNA)
where:
Base-Base interactions energy: -739.767
where: short stacking energy: -305.561
Base-Backbone interact. energy: -0.638
local terms energy: -296.995116
where:
bonds (distance) C4'-P energy: -53.847
bonds (distance) P-C4' energy: -57.192
flat angles C4'-P-C4' energy: -64.922
flat angles P-C4'-P energy: -48.212
tors. eta vs tors. theta energy: -72.822
Dist. restrs. and SS energy: 1.242 (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: 3
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -965.212232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.212232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.594686 (E_RNA)
where:
Base-Base interactions energy: -667.936
where: short stacking energy: -281.282
Base-Backbone interact. energy: 8.864
local terms energy: -310.523300
where:
bonds (distance) C4'-P energy: -58.531
bonds (distance) P-C4' energy: -59.253
flat angles C4'-P-C4' energy: -74.875
flat angles P-C4'-P energy: -38.423
tors. eta vs tors. theta energy: -79.442
Dist. restrs. and SS energy: 4.382 (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: 2
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -965.935687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.935687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.109639 (E_RNA)
where:
Base-Base interactions energy: -693.048
where: short stacking energy: -288.048
Base-Backbone interact. energy: -0.349
local terms energy: -273.711987
where:
bonds (distance) C4'-P energy: -51.064
bonds (distance) P-C4' energy: -43.809
flat angles C4'-P-C4' energy: -66.354
flat angles P-C4'-P energy: -40.741
tors. eta vs tors. theta energy: -71.744
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: 1, replica: 10
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -1343.520769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.520769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.061981 (E_RNA)
where:
Base-Base interactions energy: -966.805
where: short stacking energy: -380.806
Base-Backbone interact. energy: -2.986
local terms energy: -374.270999
where:
bonds (distance) C4'-P energy: -71.172
bonds (distance) P-C4' energy: -62.508
flat angles C4'-P-C4' energy: -85.336
flat angles P-C4'-P energy: -46.928
tors. eta vs tors. theta energy: -108.327
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: 9
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -1286.486295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.486295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.776846 (E_RNA)
where:
Base-Base interactions energy: -904.275
where: short stacking energy: -374.448
Base-Backbone interact. energy: -0.752
local terms energy: -382.749540
where:
bonds (distance) C4'-P energy: -69.292
bonds (distance) P-C4' energy: -65.677
flat angles C4'-P-C4' energy: -82.578
flat angles P-C4'-P energy: -54.906
tors. eta vs tors. theta energy: -110.296
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: 3, replica: 7
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -1242.940355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.940355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.902301 (E_RNA)
where:
Base-Base interactions energy: -867.013
where: short stacking energy: -374.075
Base-Backbone interact. energy: 1.231
local terms energy: -378.119654
where:
bonds (distance) C4'-P energy: -71.245
bonds (distance) P-C4' energy: -64.371
flat angles C4'-P-C4' energy: -75.088
flat angles P-C4'-P energy: -55.974
tors. eta vs tors. theta energy: -111.441
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: 4, replica: 8
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -1181.721025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.721025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.711713 (E_RNA)
where:
Base-Base interactions energy: -843.445
where: short stacking energy: -366.649
Base-Backbone interact. energy: -0.989
local terms energy: -338.277621
where:
bonds (distance) C4'-P energy: -60.833
bonds (distance) P-C4' energy: -59.741
flat angles C4'-P-C4' energy: -73.231
flat angles P-C4'-P energy: -38.413
tors. eta vs tors. theta energy: -106.060
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -1139.770389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.770389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.889828 (E_RNA)
where:
Base-Base interactions energy: -803.131
where: short stacking energy: -324.732
Base-Backbone interact. energy: 0.737
local terms energy: -338.495697
where:
bonds (distance) C4'-P energy: -70.139
bonds (distance) P-C4' energy: -60.829
flat angles C4'-P-C4' energy: -74.736
flat angles P-C4'-P energy: -45.316
tors. eta vs tors. theta energy: -87.475
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: 6, replica: 1
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -1103.011723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.011723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.252628 (E_RNA)
where:
Base-Base interactions energy: -802.170
where: short stacking energy: -327.857
Base-Backbone interact. energy: -0.442
local terms energy: -301.640863
where:
bonds (distance) C4'-P energy: -50.025
bonds (distance) P-C4' energy: -61.755
flat angles C4'-P-C4' energy: -60.108
flat angles P-C4'-P energy: -42.130
tors. eta vs tors. theta energy: -87.623
Dist. restrs. and SS energy: 1.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -1100.852754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.852754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.455619 (E_RNA)
where:
Base-Base interactions energy: -778.174
where: short stacking energy: -333.059
Base-Backbone interact. energy: 0.071
local terms energy: -323.352134
where:
bonds (distance) C4'-P energy: -46.648
bonds (distance) P-C4' energy: -68.576
flat angles C4'-P-C4' energy: -73.031
flat angles P-C4'-P energy: -43.061
tors. eta vs tors. theta energy: -92.036
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: 405
Temperature: 1.250000
Total energy: -1023.557236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.557236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.939895 (E_RNA)
where:
Base-Base interactions energy: -720.864
where: short stacking energy: -295.854
Base-Backbone interact. energy: -1.354
local terms energy: -301.721905
where:
bonds (distance) C4'-P energy: -51.534
bonds (distance) P-C4' energy: -68.895
flat angles C4'-P-C4' energy: -69.695
flat angles P-C4'-P energy: -34.806
tors. eta vs tors. theta energy: -76.791
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: 3
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -986.733567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.733567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.582958 (E_RNA)
where:
Base-Base interactions energy: -724.911
where: short stacking energy: -292.552
Base-Backbone interact. energy: 5.315
local terms energy: -267.986802
where:
bonds (distance) C4'-P energy: -55.929
bonds (distance) P-C4' energy: -41.782
flat angles C4'-P-C4' energy: -59.568
flat angles P-C4'-P energy: -46.678
tors. eta vs tors. theta energy: -64.030
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: 10, replica: 2
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -947.927312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.927312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.078819 (E_RNA)
where:
Base-Base interactions energy: -676.678
where: short stacking energy: -281.379
Base-Backbone interact. energy: -0.804
local terms energy: -272.597071
where:
bonds (distance) C4'-P energy: -55.626
bonds (distance) P-C4' energy: -46.292
flat angles C4'-P-C4' energy: -68.239
flat angles P-C4'-P energy: -30.535
tors. eta vs tors. theta energy: -71.905
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1341.425272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1341.425272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.119199 (E_RNA)
where:
Base-Base interactions energy: -961.267
where: short stacking energy: -379.428
Base-Backbone interact. energy: -1.373
local terms energy: -379.479266
where:
bonds (distance) C4'-P energy: -66.273
bonds (distance) P-C4' energy: -72.262
flat angles C4'-P-C4' energy: -73.269
flat angles P-C4'-P energy: -61.843
tors. eta vs tors. theta energy: -105.833
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -1290.765043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.765043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.524269 (E_RNA)
where:
Base-Base interactions energy: -917.711
where: short stacking energy: -380.040
Base-Backbone interact. energy: -0.854
local terms energy: -373.226067
where:
bonds (distance) C4'-P energy: -63.531
bonds (distance) P-C4' energy: -61.209
flat angles C4'-P-C4' energy: -74.107
flat angles P-C4'-P energy: -64.036
tors. eta vs tors. theta energy: -110.342
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -1211.586570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.586570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.423559 (E_RNA)
where:
Base-Base interactions energy: -849.727
where: short stacking energy: -356.773
Base-Backbone interact. energy: -0.069
local terms energy: -362.627598
where:
bonds (distance) C4'-P energy: -66.738
bonds (distance) P-C4' energy: -70.125
flat angles C4'-P-C4' energy: -76.560
flat angles P-C4'-P energy: -44.939
tors. eta vs tors. theta energy: -104.266
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: 4, replica: 7
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -1223.464556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.464556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.251904 (E_RNA)
where:
Base-Base interactions energy: -865.314
where: short stacking energy: -363.807
Base-Backbone interact. energy: -0.644
local terms energy: -358.294442
where:
bonds (distance) C4'-P energy: -53.393
bonds (distance) P-C4' energy: -70.069
flat angles C4'-P-C4' energy: -74.648
flat angles P-C4'-P energy: -50.494
tors. eta vs tors. theta energy: -109.690
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: 1
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -1135.453000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.453000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.198677 (E_RNA)
where:
Base-Base interactions energy: -795.801
where: short stacking energy: -329.716
Base-Backbone interact. energy: -0.629
local terms energy: -339.769224
where:
bonds (distance) C4'-P energy: -61.189
bonds (distance) P-C4' energy: -65.544
flat angles C4'-P-C4' energy: -70.146
flat angles P-C4'-P energy: -51.432
tors. eta vs tors. theta energy: -91.458
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -1088.442903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.442903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.657466 (E_RNA)
where:
Base-Base interactions energy: -772.360
where: short stacking energy: -314.531
Base-Backbone interact. energy: 1.495
local terms energy: -318.792298
where:
bonds (distance) C4'-P energy: -53.938
bonds (distance) P-C4' energy: -65.552
flat angles C4'-P-C4' energy: -70.807
flat angles P-C4'-P energy: -42.111
tors. eta vs tors. theta energy: -86.384
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: 7, replica: 5
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -1053.795956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.795956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.601406 (E_RNA)
where:
Base-Base interactions energy: -742.396
where: short stacking energy: -313.403
Base-Backbone interact. energy: 0.265
local terms energy: -312.470885
where:
bonds (distance) C4'-P energy: -55.963
bonds (distance) P-C4' energy: -63.436
flat angles C4'-P-C4' energy: -54.571
flat angles P-C4'-P energy: -51.387
tors. eta vs tors. theta energy: -87.114
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: 8, replica: 4
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -1061.907405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.907405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.590148 (E_RNA)
where:
Base-Base interactions energy: -735.446
where: short stacking energy: -312.021
Base-Backbone interact. energy: -0.871
local terms energy: -326.273335
where:
bonds (distance) C4'-P energy: -61.987
bonds (distance) P-C4' energy: -61.630
flat angles C4'-P-C4' energy: -70.518
flat angles P-C4'-P energy: -39.794
tors. eta vs tors. theta energy: -92.344
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: 9, replica: 2
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -956.686969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.686969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.199305 (E_RNA)
where:
Base-Base interactions energy: -659.852
where: short stacking energy: -252.938
Base-Backbone interact. energy: -1.344
local terms energy: -297.003817
where:
bonds (distance) C4'-P energy: -58.337
bonds (distance) P-C4' energy: -55.016
flat angles C4'-P-C4' energy: -69.533
flat angles P-C4'-P energy: -39.040
tors. eta vs tors. theta energy: -75.079
Dist. restrs. and SS energy: 1.512 (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: 3
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -909.615538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.615538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.838741 (E_RNA)
where:
Base-Base interactions energy: -638.673
where: short stacking energy: -242.887
Base-Backbone interact. energy: -0.286
local terms energy: -272.879780
where:
bonds (distance) C4'-P energy: -57.973
bonds (distance) P-C4' energy: -57.147
flat angles C4'-P-C4' energy: -57.278
flat angles P-C4'-P energy: -37.115
tors. eta vs tors. theta energy: -63.367
Dist. restrs. and SS energy: 2.223 (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: 10
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1347.279992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.279992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.595070 (E_RNA)
where:
Base-Base interactions energy: -972.512
where: short stacking energy: -383.904
Base-Backbone interact. energy: -1.157
local terms energy: -373.925548
where:
bonds (distance) C4'-P energy: -61.170
bonds (distance) P-C4' energy: -73.766
flat angles C4'-P-C4' energy: -71.850
flat angles P-C4'-P energy: -57.484
tors. eta vs tors. theta energy: -109.656
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: 9
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -1297.395382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.395382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.704797 (E_RNA)
where:
Base-Base interactions energy: -918.484
where: short stacking energy: -380.554
Base-Backbone interact. energy: 1.275
local terms energy: -381.918954
where:
bonds (distance) C4'-P energy: -61.410
bonds (distance) P-C4' energy: -70.807
flat angles C4'-P-C4' energy: -81.298
flat angles P-C4'-P energy: -59.774
tors. eta vs tors. theta energy: -108.631
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -1204.077065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.077065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.803853 (E_RNA)
where:
Base-Base interactions energy: -847.143
where: short stacking energy: -368.847
Base-Backbone interact. energy: -0.704
local terms energy: -356.957011
where:
bonds (distance) C4'-P energy: -59.586
bonds (distance) P-C4' energy: -60.255
flat angles C4'-P-C4' energy: -80.679
flat angles P-C4'-P energy: -49.736
tors. eta vs tors. theta energy: -106.701
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: 4, replica: 7
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -1220.403374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.403374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.452986 (E_RNA)
where:
Base-Base interactions energy: -864.945
where: short stacking energy: -370.591
Base-Backbone interact. energy: -0.501
local terms energy: -357.007869
where:
bonds (distance) C4'-P energy: -62.578
bonds (distance) P-C4' energy: -68.406
flat angles C4'-P-C4' energy: -80.527
flat angles P-C4'-P energy: -39.523
tors. eta vs tors. theta energy: -105.973
Dist. restrs. and SS energy: 2.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -1113.264326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.264326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.117415 (E_RNA)
where:
Base-Base interactions energy: -775.836
where: short stacking energy: -320.862
Base-Backbone interact. energy: -0.579
local terms energy: -337.702623
where:
bonds (distance) C4'-P energy: -65.971
bonds (distance) P-C4' energy: -62.414
flat angles C4'-P-C4' energy: -65.295
flat angles P-C4'-P energy: -56.238
tors. eta vs tors. theta energy: -87.783
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: 6, replica: 6
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -1095.798079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.798079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.725691 (E_RNA)
where:
Base-Base interactions energy: -764.929
where: short stacking energy: -310.617
Base-Backbone interact. energy: -0.704
local terms energy: -331.967230
where:
bonds (distance) C4'-P energy: -59.278
bonds (distance) P-C4' energy: -66.230
flat angles C4'-P-C4' energy: -72.374
flat angles P-C4'-P energy: -44.478
tors. eta vs tors. theta energy: -89.607
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -1090.819368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.819368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.760891 (E_RNA)
where:
Base-Base interactions energy: -771.655
where: short stacking energy: -313.766
Base-Backbone interact. energy: -0.699
local terms energy: -319.407242
where:
bonds (distance) C4'-P energy: -59.559
bonds (distance) P-C4' energy: -52.074
flat angles C4'-P-C4' energy: -64.588
flat angles P-C4'-P energy: -48.281
tors. eta vs tors. theta energy: -94.906
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -1054.744074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.744074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.257261 (E_RNA)
where:
Base-Base interactions energy: -735.318
where: short stacking energy: -300.004
Base-Backbone interact. energy: -0.468
local terms energy: -320.471438
where:
bonds (distance) C4'-P energy: -49.370
bonds (distance) P-C4' energy: -63.663
flat angles C4'-P-C4' energy: -61.481
flat angles P-C4'-P energy: -56.633
tors. eta vs tors. theta energy: -89.324
Dist. restrs. and SS energy: 1.513 (S_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: 407
Temperature: 1.300000
Total energy: -978.156638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.156638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.580078 (E_RNA)
where:
Base-Base interactions energy: -698.052
where: short stacking energy: -286.027
Base-Backbone interact. energy: -1.763
local terms energy: -279.765029
where:
bonds (distance) C4'-P energy: -45.951
bonds (distance) P-C4' energy: -59.496
flat angles C4'-P-C4' energy: -56.402
flat angles P-C4'-P energy: -41.359
tors. eta vs tors. theta energy: -76.558
Dist. restrs. and SS energy: 1.423 (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: 3
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -938.567566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.567566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.175562 (E_RNA)
where:
Base-Base interactions energy: -694.853
where: short stacking energy: -268.807
Base-Backbone interact. energy: -0.849
local terms energy: -244.473710
where:
bonds (distance) C4'-P energy: -33.050
bonds (distance) P-C4' energy: -40.100
flat angles C4'-P-C4' energy: -63.939
flat angles P-C4'-P energy: -40.841
tors. eta vs tors. theta energy: -66.544
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: 10
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1343.802900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.802900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.315077 (E_RNA)
where:
Base-Base interactions energy: -973.442
where: short stacking energy: -395.214
Base-Backbone interact. energy: -3.558
local terms energy: -367.315424
where:
bonds (distance) C4'-P energy: -61.632
bonds (distance) P-C4' energy: -59.475
flat angles C4'-P-C4' energy: -79.507
flat angles P-C4'-P energy: -54.113
tors. eta vs tors. theta energy: -112.590
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -1276.491215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.491215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.083262 (E_RNA)
where:
Base-Base interactions energy: -902.875
where: short stacking energy: -369.264
Base-Backbone interact. energy: -2.332
local terms energy: -371.876323
where:
bonds (distance) C4'-P energy: -65.155
bonds (distance) P-C4' energy: -71.380
flat angles C4'-P-C4' energy: -72.647
flat angles P-C4'-P energy: -60.007
tors. eta vs tors. theta energy: -102.686
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: 3, replica: 8
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -1199.151546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.151546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.887490 (E_RNA)
where:
Base-Base interactions energy: -832.282
where: short stacking energy: -347.619
Base-Backbone interact. energy: -0.071
local terms energy: -367.534354
where:
bonds (distance) C4'-P energy: -62.198
bonds (distance) P-C4' energy: -69.955
flat angles C4'-P-C4' energy: -78.752
flat angles P-C4'-P energy: -54.128
tors. eta vs tors. theta energy: -102.501
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: 4, replica: 7
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -1250.957993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.957993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.363993 (E_RNA)
where:
Base-Base interactions energy: -872.810
where: short stacking energy: -377.081
Base-Backbone interact. energy: -1.556
local terms energy: -377.997472
where:
bonds (distance) C4'-P energy: -60.499
bonds (distance) P-C4' energy: -71.069
flat angles C4'-P-C4' energy: -84.372
flat angles P-C4'-P energy: -51.975
tors. eta vs tors. theta energy: -110.082
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: 5, replica: 1
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -1119.004245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.004245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.894596 (E_RNA)
where:
Base-Base interactions energy: -804.856
where: short stacking energy: -330.250
Base-Backbone interact. energy: -1.067
local terms energy: -313.971470
where:
bonds (distance) C4'-P energy: -59.392
bonds (distance) P-C4' energy: -43.604
flat angles C4'-P-C4' energy: -77.046
flat angles P-C4'-P energy: -43.903
tors. eta vs tors. theta energy: -90.026
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: 6, replica: 6
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -1109.961729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.961729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.775760 (E_RNA)
where:
Base-Base interactions energy: -786.332
where: short stacking energy: -316.232
Base-Backbone interact. energy: 2.488
local terms energy: -326.932111
where:
bonds (distance) C4'-P energy: -54.590
bonds (distance) P-C4' energy: -68.113
flat angles C4'-P-C4' energy: -67.409
flat angles P-C4'-P energy: -53.533
tors. eta vs tors. theta energy: -83.287
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: 7, replica: 5
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -1078.008056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.008056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.347675 (E_RNA)
where:
Base-Base interactions energy: -754.851
where: short stacking energy: -322.080
Base-Backbone interact. energy: -0.254
local terms energy: -324.242066
where:
bonds (distance) C4'-P energy: -63.903
bonds (distance) P-C4' energy: -59.008
flat angles C4'-P-C4' energy: -63.204
flat angles P-C4'-P energy: -46.284
tors. eta vs tors. theta energy: -91.843
Dist. restrs. and SS energy: 1.340 (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: 408
Temperature: 1.250000
Total energy: -1041.984054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.984054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.968285 (E_RNA)
where:
Base-Base interactions energy: -736.743
where: short stacking energy: -308.678
Base-Backbone interact. energy: 2.225
local terms energy: -308.450552
where:
bonds (distance) C4'-P energy: -59.159
bonds (distance) P-C4' energy: -59.206
flat angles C4'-P-C4' energy: -65.135
flat angles P-C4'-P energy: -40.816
tors. eta vs tors. theta energy: -84.135
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: 9, replica: 2
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -971.847920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.847920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.305174 (E_RNA)
where:
Base-Base interactions energy: -690.279
where: short stacking energy: -293.067
Base-Backbone interact. energy: 2.686
local terms energy: -285.711826
where:
bonds (distance) C4'-P energy: -54.782
bonds (distance) P-C4' energy: -51.378
flat angles C4'-P-C4' energy: -56.401
flat angles P-C4'-P energy: -49.342
tors. eta vs tors. theta energy: -73.809
Dist. restrs. and SS energy: 1.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -967.713116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.713116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.743353 (E_RNA)
where:
Base-Base interactions energy: -688.129
where: short stacking energy: -279.414
Base-Backbone interact. energy: 4.754
local terms energy: -286.368421
where:
bonds (distance) C4'-P energy: -29.453
bonds (distance) P-C4' energy: -65.680
flat angles C4'-P-C4' energy: -61.579
flat angles P-C4'-P energy: -45.436
tors. eta vs tors. theta energy: -84.220
Dist. restrs. and SS energy: 2.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1340.567036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.567036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.975109 (E_RNA)
where:
Base-Base interactions energy: -980.447
where: short stacking energy: -380.125
Base-Backbone interact. energy: -0.061
local terms energy: -360.467126
where:
bonds (distance) C4'-P energy: -59.520
bonds (distance) P-C4' energy: -61.353
flat angles C4'-P-C4' energy: -75.614
flat angles P-C4'-P energy: -54.575
tors. eta vs tors. theta energy: -109.405
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -1286.518426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.518426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.969900 (E_RNA)
where:
Base-Base interactions energy: -904.442
where: short stacking energy: -368.502
Base-Backbone interact. energy: 2.379
local terms energy: -384.907764
where:
bonds (distance) C4'-P energy: -65.844
bonds (distance) P-C4' energy: -74.692
flat angles C4'-P-C4' energy: -77.332
flat angles P-C4'-P energy: -64.394
tors. eta vs tors. theta energy: -102.647
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -1199.639777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.639777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.224931 (E_RNA)
where:
Base-Base interactions energy: -846.648
where: short stacking energy: -352.445
Base-Backbone interact. energy: -0.210
local terms energy: -353.366712
where:
bonds (distance) C4'-P energy: -68.852
bonds (distance) P-C4' energy: -64.103
flat angles C4'-P-C4' energy: -71.764
flat angles P-C4'-P energy: -46.697
tors. eta vs tors. theta energy: -101.951
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: 7
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -1230.191881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.191881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.950595 (E_RNA)
where:
Base-Base interactions energy: -864.977
where: short stacking energy: -366.394
Base-Backbone interact. energy: -0.315
local terms energy: -365.659019
where:
bonds (distance) C4'-P energy: -62.928
bonds (distance) P-C4' energy: -55.206
flat angles C4'-P-C4' energy: -79.566
flat angles P-C4'-P energy: -54.738
tors. eta vs tors. theta energy: -113.221
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: 5, replica: 1
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -1129.037142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.037142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.586427 (E_RNA)
where:
Base-Base interactions energy: -809.135
where: short stacking energy: -328.033
Base-Backbone interact. energy: -1.075
local terms energy: -319.377131
where:
bonds (distance) C4'-P energy: -59.045
bonds (distance) P-C4' energy: -55.909
flat angles C4'-P-C4' energy: -75.829
flat angles P-C4'-P energy: -48.221
tors. eta vs tors. theta energy: -80.374
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: 6, replica: 5
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -1068.539425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.539425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.461092 (E_RNA)
where:
Base-Base interactions energy: -752.134
where: short stacking energy: -316.000
Base-Backbone interact. energy: 1.841
local terms energy: -319.168217
where:
bonds (distance) C4'-P energy: -61.136
bonds (distance) P-C4' energy: -52.263
flat angles C4'-P-C4' energy: -63.000
flat angles P-C4'-P energy: -52.680
tors. eta vs tors. theta energy: -90.090
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -1071.093959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.093959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.685123 (E_RNA)
where:
Base-Base interactions energy: -756.054
where: short stacking energy: -294.383
Base-Backbone interact. energy: -1.498
local terms energy: -315.133826
where:
bonds (distance) C4'-P energy: -56.313
bonds (distance) P-C4' energy: -69.395
flat angles C4'-P-C4' energy: -67.016
flat angles P-C4'-P energy: -44.562
tors. eta vs tors. theta energy: -77.847
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -997.623687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.623687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.328040 (E_RNA)
where:
Base-Base interactions energy: -708.172
where: short stacking energy: -293.796
Base-Backbone interact. energy: -0.528
local terms energy: -290.628573
where:
bonds (distance) C4'-P energy: -53.950
bonds (distance) P-C4' energy: -49.026
flat angles C4'-P-C4' energy: -61.997
flat angles P-C4'-P energy: -59.041
tors. eta vs tors. theta energy: -66.613
Dist. restrs. and SS energy: 1.704 (S_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: 409
Temperature: 1.300000
Total energy: -1014.712356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.712356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.735468 (E_RNA)
where:
Base-Base interactions energy: -721.454
where: short stacking energy: -281.152
Base-Backbone interact. energy: 0.574
local terms energy: -294.855396
where:
bonds (distance) C4'-P energy: -60.324
bonds (distance) P-C4' energy: -60.118
flat angles C4'-P-C4' energy: -60.213
flat angles P-C4'-P energy: -38.107
tors. eta vs tors. theta energy: -76.093
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: 10, replica: 3
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -982.776793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.776793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.631829 (E_RNA)
where:
Base-Base interactions energy: -683.373
where: short stacking energy: -275.469
Base-Backbone interact. energy: 0.594
local terms energy: -301.852393
where:
bonds (distance) C4'-P energy: -51.815
bonds (distance) P-C4' energy: -61.638
flat angles C4'-P-C4' energy: -73.451
flat angles P-C4'-P energy: -35.751
tors. eta vs tors. theta energy: -79.196
Dist. restrs. and SS energy: 1.855 (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: 410
Temperature: 0.900000
Total energy: -1347.303829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.303829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.081102 (E_RNA)
where:
Base-Base interactions energy: -973.638
where: short stacking energy: -383.586
Base-Backbone interact. energy: -2.454
local terms energy: -371.988886
where:
bonds (distance) C4'-P energy: -68.347
bonds (distance) P-C4' energy: -61.833
flat angles C4'-P-C4' energy: -75.836
flat angles P-C4'-P energy: -60.374
tors. eta vs tors. theta energy: -105.599
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: 2, replica: 9
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -1276.982796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.982796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.406405 (E_RNA)
where:
Base-Base interactions energy: -911.278
where: short stacking energy: -366.536
Base-Backbone interact. energy: -1.068
local terms energy: -365.644858
where:
bonds (distance) C4'-P energy: -71.781
bonds (distance) P-C4' energy: -62.797
flat angles C4'-P-C4' energy: -77.922
flat angles P-C4'-P energy: -46.053
tors. eta vs tors. theta energy: -107.093
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -1237.058935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.058935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.329872 (E_RNA)
where:
Base-Base interactions energy: -874.656
where: short stacking energy: -375.517
Base-Backbone interact. energy: -0.751
local terms energy: -362.922347
where:
bonds (distance) C4'-P energy: -68.707
bonds (distance) P-C4' energy: -64.525
flat angles C4'-P-C4' energy: -67.142
flat angles P-C4'-P energy: -54.181
tors. eta vs tors. theta energy: -108.367
Dist. restrs. and SS energy: 1.271 (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: 8
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -1191.677400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.677400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.421583 (E_RNA)
where:
Base-Base interactions energy: -828.758
where: short stacking energy: -337.615
Base-Backbone interact. energy: -0.185
local terms energy: -363.478274
where:
bonds (distance) C4'-P energy: -62.834
bonds (distance) P-C4' energy: -74.853
flat angles C4'-P-C4' energy: -74.249
flat angles P-C4'-P energy: -55.604
tors. eta vs tors. theta energy: -95.938
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: 1
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -1139.719031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.719031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.643449 (E_RNA)
where:
Base-Base interactions energy: -789.743
where: short stacking energy: -332.459
Base-Backbone interact. energy: -0.774
local terms energy: -350.126474
where:
bonds (distance) C4'-P energy: -61.898
bonds (distance) P-C4' energy: -63.453
flat angles C4'-P-C4' energy: -71.363
flat angles P-C4'-P energy: -53.756
tors. eta vs tors. theta energy: -99.656
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: 410
Temperature: 1.150000
Total energy: -1050.806072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.806072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.312022 (E_RNA)
where:
Base-Base interactions energy: -744.711
where: short stacking energy: -313.409
Base-Backbone interact. energy: -0.799
local terms energy: -306.802086
where:
bonds (distance) C4'-P energy: -60.523
bonds (distance) P-C4' energy: -50.195
flat angles C4'-P-C4' energy: -69.990
flat angles P-C4'-P energy: -36.922
tors. eta vs tors. theta energy: -89.172
Dist. restrs. and SS energy: 1.506 (S_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: 410
Temperature: 1.200000
Total energy: -1000.649185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.649185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.835200 (E_RNA)
where:
Base-Base interactions energy: -711.877
where: short stacking energy: -297.990
Base-Backbone interact. energy: -1.082
local terms energy: -288.876213
where:
bonds (distance) C4'-P energy: -45.295
bonds (distance) P-C4' energy: -61.116
flat angles C4'-P-C4' energy: -63.372
flat angles P-C4'-P energy: -34.897
tors. eta vs tors. theta energy: -84.197
Dist. restrs. and SS energy: 1.186 (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: 410
Temperature: 1.250000
Total energy: -1064.765383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.765383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.152543 (E_RNA)
where:
Base-Base interactions energy: -758.672
where: short stacking energy: -308.019
Base-Backbone interact. energy: -1.645
local terms energy: -305.835960
where:
bonds (distance) C4'-P energy: -56.653
bonds (distance) P-C4' energy: -53.067
flat angles C4'-P-C4' energy: -54.561
flat angles P-C4'-P energy: -56.746
tors. eta vs tors. theta energy: -84.808
Dist. restrs. and SS energy: 1.387 (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: 3
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -981.189060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.189060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.754963 (E_RNA)
where:
Base-Base interactions energy: -700.519
where: short stacking energy: -288.970
Base-Backbone interact. energy: 4.537
local terms energy: -286.772465
where:
bonds (distance) C4'-P energy: -46.344
bonds (distance) P-C4' energy: -59.264
flat angles C4'-P-C4' energy: -68.749
flat angles P-C4'-P energy: -37.493
tors. eta vs tors. theta energy: -74.923
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -977.120798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.120798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.676062 (E_RNA)
where:
Base-Base interactions energy: -684.500
where: short stacking energy: -262.946
Base-Backbone interact. energy: -2.007
local terms energy: -292.169283
where:
bonds (distance) C4'-P energy: -56.770
bonds (distance) P-C4' energy: -73.051
flat angles C4'-P-C4' energy: -63.295
flat angles P-C4'-P energy: -32.991
tors. eta vs tors. theta energy: -66.062
Dist. restrs. and SS energy: 1.555 (S_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: 411
Temperature: 0.900000
Total energy: -1345.943325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.943325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.366480 (E_RNA)
where:
Base-Base interactions energy: -966.853
where: short stacking energy: -394.891
Base-Backbone interact. energy: -1.213
local terms energy: -378.300397
where:
bonds (distance) C4'-P energy: -66.375
bonds (distance) P-C4' energy: -60.068
flat angles C4'-P-C4' energy: -85.521
flat angles P-C4'-P energy: -55.757
tors. eta vs tors. theta energy: -110.579
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: 7
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -1266.169853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.169853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.404593 (E_RNA)
where:
Base-Base interactions energy: -902.280
where: short stacking energy: -377.045
Base-Backbone interact. energy: -0.447
local terms energy: -364.677478
where:
bonds (distance) C4'-P energy: -67.127
bonds (distance) P-C4' energy: -66.717
flat angles C4'-P-C4' energy: -78.270
flat angles P-C4'-P energy: -47.441
tors. eta vs tors. theta energy: -105.123
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: 9
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -1266.279541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.279541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.496778 (E_RNA)
where:
Base-Base interactions energy: -913.525
where: short stacking energy: -370.596
Base-Backbone interact. energy: -1.230
local terms energy: -351.742100
where:
bonds (distance) C4'-P energy: -60.008
bonds (distance) P-C4' energy: -65.125
flat angles C4'-P-C4' energy: -68.131
flat angles P-C4'-P energy: -51.951
tors. eta vs tors. theta energy: -106.527
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: 8
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -1193.476800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.476800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.446680 (E_RNA)
where:
Base-Base interactions energy: -837.853
where: short stacking energy: -352.194
Base-Backbone interact. energy: 0.070
local terms energy: -356.663199
where:
bonds (distance) C4'-P energy: -55.086
bonds (distance) P-C4' energy: -70.916
flat angles C4'-P-C4' energy: -72.881
flat angles P-C4'-P energy: -46.737
tors. eta vs tors. theta energy: -111.043
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: 5, replica: 1
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -1134.298720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.298720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.989447 (E_RNA)
where:
Base-Base interactions energy: -794.446
where: short stacking energy: -349.627
Base-Backbone interact. energy: 1.485
local terms energy: -342.028150
where:
bonds (distance) C4'-P energy: -60.375
bonds (distance) P-C4' energy: -58.892
flat angles C4'-P-C4' energy: -73.751
flat angles P-C4'-P energy: -51.793
tors. eta vs tors. theta energy: -97.217
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: 5
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -1048.644123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.644123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.086046 (E_RNA)
where:
Base-Base interactions energy: -742.253
where: short stacking energy: -311.594
Base-Backbone interact. energy: -0.412
local terms energy: -306.421338
where:
bonds (distance) C4'-P energy: -53.812
bonds (distance) P-C4' energy: -58.170
flat angles C4'-P-C4' energy: -61.536
flat angles P-C4'-P energy: -48.496
tors. eta vs tors. theta energy: -84.407
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -1037.107025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.107025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.683391 (E_RNA)
where:
Base-Base interactions energy: -740.978
where: short stacking energy: -314.088
Base-Backbone interact. energy: -0.022
local terms energy: -297.683650
where:
bonds (distance) C4'-P energy: -49.614
bonds (distance) P-C4' energy: -54.035
flat angles C4'-P-C4' energy: -64.977
flat angles P-C4'-P energy: -45.300
tors. eta vs tors. theta energy: -83.757
Dist. restrs. and SS energy: 1.576 (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: 6
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -1095.939856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.939856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.146760 (E_RNA)
where:
Base-Base interactions energy: -795.831
where: short stacking energy: -317.826
Base-Backbone interact. energy: 0.959
local terms energy: -302.274800
where:
bonds (distance) C4'-P energy: -50.870
bonds (distance) P-C4' energy: -61.907
flat angles C4'-P-C4' energy: -62.154
flat angles P-C4'-P energy: -41.015
tors. eta vs tors. theta energy: -86.329
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: 9, replica: 3
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -975.207217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.207217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.542898 (E_RNA)
where:
Base-Base interactions energy: -696.509
where: short stacking energy: -293.310
Base-Backbone interact. energy: 3.165
local terms energy: -283.197966
where:
bonds (distance) C4'-P energy: -62.192
bonds (distance) P-C4' energy: -48.627
flat angles C4'-P-C4' energy: -60.456
flat angles P-C4'-P energy: -38.509
tors. eta vs tors. theta energy: -73.415
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: 10, replica: 4
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -961.026194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.026194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.494342 (E_RNA)
where:
Base-Base interactions energy: -685.866
where: short stacking energy: -275.567
Base-Backbone interact. energy: 0.040
local terms energy: -276.668469
where:
bonds (distance) C4'-P energy: -56.937
bonds (distance) P-C4' energy: -49.226
flat angles C4'-P-C4' energy: -62.799
flat angles P-C4'-P energy: -37.831
tors. eta vs tors. theta energy: -69.877
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: 10
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -1342.041764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.041764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.114313 (E_RNA)
where:
Base-Base interactions energy: -971.190
where: short stacking energy: -389.584
Base-Backbone interact. energy: -4.022
local terms energy: -367.902560
where:
bonds (distance) C4'-P energy: -65.325
bonds (distance) P-C4' energy: -64.442
flat angles C4'-P-C4' energy: -75.774
flat angles P-C4'-P energy: -51.052
tors. eta vs tors. theta energy: -111.310
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: 2, replica: 7
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -1250.330235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.330235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.595037 (E_RNA)
where:
Base-Base interactions energy: -879.739
where: short stacking energy: -369.550
Base-Backbone interact. energy: -0.375
local terms energy: -371.481141
where:
bonds (distance) C4'-P energy: -65.910
bonds (distance) P-C4' energy: -70.995
flat angles C4'-P-C4' energy: -77.502
flat angles P-C4'-P energy: -53.794
tors. eta vs tors. theta energy: -103.279
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: 9
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -1271.955697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.955697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.320371 (E_RNA)
where:
Base-Base interactions energy: -899.631
where: short stacking energy: -373.930
Base-Backbone interact. energy: -0.606
local terms energy: -372.084104
where:
bonds (distance) C4'-P energy: -66.773
bonds (distance) P-C4' energy: -68.013
flat angles C4'-P-C4' energy: -73.115
flat angles P-C4'-P energy: -59.990
tors. eta vs tors. theta energy: -104.194
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: 8
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -1191.912670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.912670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.292795 (E_RNA)
where:
Base-Base interactions energy: -848.147
where: short stacking energy: -361.539
Base-Backbone interact. energy: -0.264
local terms energy: -344.881408
where:
bonds (distance) C4'-P energy: -56.831
bonds (distance) P-C4' energy: -61.676
flat angles C4'-P-C4' energy: -73.442
flat angles P-C4'-P energy: -49.457
tors. eta vs tors. theta energy: -103.475
Dist. restrs. and SS energy: 1.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -1123.131596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.131596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.559361 (E_RNA)
where:
Base-Base interactions energy: -789.661
where: short stacking energy: -334.561
Base-Backbone interact. energy: -1.149
local terms energy: -333.749380
where:
bonds (distance) C4'-P energy: -54.675
bonds (distance) P-C4' energy: -61.869
flat angles C4'-P-C4' energy: -70.578
flat angles P-C4'-P energy: -49.317
tors. eta vs tors. theta energy: -97.311
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -1077.069500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.069500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.092531 (E_RNA)
where:
Base-Base interactions energy: -763.662
where: short stacking energy: -307.489
Base-Backbone interact. energy: -0.475
local terms energy: -313.955057
where:
bonds (distance) C4'-P energy: -56.398
bonds (distance) P-C4' energy: -61.877
flat angles C4'-P-C4' energy: -68.629
flat angles P-C4'-P energy: -44.099
tors. eta vs tors. theta energy: -82.953
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: 6
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -1115.055555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.055555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.532827 (E_RNA)
where:
Base-Base interactions energy: -795.283
where: short stacking energy: -312.925
Base-Backbone interact. energy: 0.777
local terms energy: -322.026070
where:
bonds (distance) C4'-P energy: -65.973
bonds (distance) P-C4' energy: -55.004
flat angles C4'-P-C4' energy: -63.295
flat angles P-C4'-P energy: -48.266
tors. eta vs tors. theta energy: -89.488
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -1024.503567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.503567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.341583 (E_RNA)
where:
Base-Base interactions energy: -739.768
where: short stacking energy: -285.579
Base-Backbone interact. energy: -1.020
local terms energy: -285.554288
where:
bonds (distance) C4'-P energy: -52.671
bonds (distance) P-C4' energy: -54.889
flat angles C4'-P-C4' energy: -66.710
flat angles P-C4'-P energy: -35.357
tors. eta vs tors. theta energy: -75.928
Dist. restrs. and SS energy: 1.838 (S_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: 412
Temperature: 1.300000
Total energy: -960.189200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.189200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.783317 (E_RNA)
where:
Base-Base interactions energy: -703.539
where: short stacking energy: -288.393
Base-Backbone interact. energy: 0.159
local terms energy: -258.403301
where:
bonds (distance) C4'-P energy: -55.416
bonds (distance) P-C4' energy: -46.570
flat angles C4'-P-C4' energy: -67.207
flat angles P-C4'-P energy: -21.701
tors. eta vs tors. theta energy: -67.509
Dist. restrs. and SS energy: 1.594 (S_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: 412
Temperature: 1.350000
Total energy: -921.415545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.415545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.272348 (E_RNA)
where:
Base-Base interactions energy: -660.562
where: short stacking energy: -261.497
Base-Backbone interact. energy: -1.088
local terms energy: -264.622375
where:
bonds (distance) C4'-P energy: -50.645
bonds (distance) P-C4' energy: -49.706
flat angles C4'-P-C4' energy: -53.256
flat angles P-C4'-P energy: -48.816
tors. eta vs tors. theta energy: -62.199
Dist. restrs. and SS energy: 4.857 (S_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: 413
Temperature: 0.900000
Total energy: -1336.092537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.092537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.562781 (E_RNA)
where:
Base-Base interactions energy: -965.119
where: short stacking energy: -372.402
Base-Backbone interact. energy: -2.820
local terms energy: -369.623584
where:
bonds (distance) C4'-P energy: -56.699
bonds (distance) P-C4' energy: -66.650
flat angles C4'-P-C4' energy: -81.023
flat angles P-C4'-P energy: -52.643
tors. eta vs tors. theta energy: -112.608
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: 9
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -1268.075848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.075848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.722543 (E_RNA)
where:
Base-Base interactions energy: -924.195
where: short stacking energy: -379.545
Base-Backbone interact. energy: 2.867
local terms energy: -347.394415
where:
bonds (distance) C4'-P energy: -61.720
bonds (distance) P-C4' energy: -52.190
flat angles C4'-P-C4' energy: -70.723
flat angles P-C4'-P energy: -55.767
tors. eta vs tors. theta energy: -106.995
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: 3, replica: 7
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -1244.505253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.505253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.893747 (E_RNA)
where:
Base-Base interactions energy: -888.587
where: short stacking energy: -383.492
Base-Backbone interact. energy: -0.496
local terms energy: -355.810715
where:
bonds (distance) C4'-P energy: -64.066
bonds (distance) P-C4' energy: -60.793
flat angles C4'-P-C4' energy: -77.487
flat angles P-C4'-P energy: -49.625
tors. eta vs tors. theta energy: -103.840
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: 8
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -1177.379497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.379497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.237044 (E_RNA)
where:
Base-Base interactions energy: -831.776
where: short stacking energy: -351.950
Base-Backbone interact. energy: 0.492
local terms energy: -346.952924
where:
bonds (distance) C4'-P energy: -64.428
bonds (distance) P-C4' energy: -64.641
flat angles C4'-P-C4' energy: -68.473
flat angles P-C4'-P energy: -47.864
tors. eta vs tors. theta energy: -101.547
Dist. restrs. and SS energy: 0.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -1122.475703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.475703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.613512 (E_RNA)
where:
Base-Base interactions energy: -789.059
where: short stacking energy: -339.315
Base-Backbone interact. energy: 1.996
local terms energy: -336.550705
where:
bonds (distance) C4'-P energy: -60.787
bonds (distance) P-C4' energy: -66.997
flat angles C4'-P-C4' energy: -67.445
flat angles P-C4'-P energy: -45.708
tors. eta vs tors. theta energy: -95.613
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: 6, replica: 6
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -1098.705728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.705728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.068808 (E_RNA)
where:
Base-Base interactions energy: -773.551
where: short stacking energy: -308.761
Base-Backbone interact. energy: -0.451
local terms energy: -325.067049
where:
bonds (distance) C4'-P energy: -56.249
bonds (distance) P-C4' energy: -66.848
flat angles C4'-P-C4' energy: -69.515
flat angles P-C4'-P energy: -50.456
tors. eta vs tors. theta energy: -81.999
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -1045.643070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.643070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.272884 (E_RNA)
where:
Base-Base interactions energy: -740.576
where: short stacking energy: -306.368
Base-Backbone interact. energy: -1.039
local terms energy: -305.658368
where:
bonds (distance) C4'-P energy: -55.464
bonds (distance) P-C4' energy: -61.003
flat angles C4'-P-C4' energy: -70.699
flat angles P-C4'-P energy: -39.053
tors. eta vs tors. theta energy: -79.439
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: 8, replica: 2
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -1056.891192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.891192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.799037 (E_RNA)
where:
Base-Base interactions energy: -763.492
where: short stacking energy: -305.690
Base-Backbone interact. energy: 0.742
local terms energy: -296.049228
where:
bonds (distance) C4'-P energy: -52.024
bonds (distance) P-C4' energy: -55.935
flat angles C4'-P-C4' energy: -66.176
flat angles P-C4'-P energy: -40.103
tors. eta vs tors. theta energy: -81.811
Dist. restrs. and SS energy: 1.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -975.897346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.897346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.121233 (E_RNA)
where:
Base-Base interactions energy: -680.135
where: short stacking energy: -273.090
Base-Backbone interact. energy: 3.530
local terms energy: -300.516006
where:
bonds (distance) C4'-P energy: -56.109
bonds (distance) P-C4' energy: -62.156
flat angles C4'-P-C4' energy: -64.586
flat angles P-C4'-P energy: -42.242
tors. eta vs tors. theta energy: -75.423
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: 10, replica: 3
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -931.825777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.825777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.160160 (E_RNA)
where:
Base-Base interactions energy: -659.101
where: short stacking energy: -263.038
Base-Backbone interact. energy: 0.090
local terms energy: -276.148355
where:
bonds (distance) C4'-P energy: -49.725
bonds (distance) P-C4' energy: -53.344
flat angles C4'-P-C4' energy: -65.584
flat angles P-C4'-P energy: -40.126
tors. eta vs tors. theta energy: -67.369
Dist. restrs. and SS energy: 3.334 (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: 10
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -1340.902839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1340.902839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1341.785409 (E_RNA)
where:
Base-Base interactions energy: -958.154
where: short stacking energy: -375.024
Base-Backbone interact. energy: -3.971
local terms energy: -379.661087
where:
bonds (distance) C4'-P energy: -66.303
bonds (distance) P-C4' energy: -71.057
flat angles C4'-P-C4' energy: -81.899
flat angles P-C4'-P energy: -52.098
tors. eta vs tors. theta energy: -108.305
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: 2, replica: 9
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -1295.313957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.313957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.911951 (E_RNA)
where:
Base-Base interactions energy: -933.227
where: short stacking energy: -395.100
Base-Backbone interact. energy: 0.095
local terms energy: -362.780473
where:
bonds (distance) C4'-P energy: -59.766
bonds (distance) P-C4' energy: -53.782
flat angles C4'-P-C4' energy: -74.038
flat angles P-C4'-P energy: -64.228
tors. eta vs tors. theta energy: -110.968
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: 3, replica: 7
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -1225.628759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.628759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.193292 (E_RNA)
where:
Base-Base interactions energy: -859.465
where: short stacking energy: -357.084
Base-Backbone interact. energy: -0.313
local terms energy: -366.415400
where:
bonds (distance) C4'-P energy: -67.681
bonds (distance) P-C4' energy: -57.800
flat angles C4'-P-C4' energy: -82.741
flat angles P-C4'-P energy: -53.745
tors. eta vs tors. theta energy: -104.448
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: 4, replica: 8
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -1165.906324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.906324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.641082 (E_RNA)
where:
Base-Base interactions energy: -830.097
where: short stacking energy: -357.547
Base-Backbone interact. energy: -0.493
local terms energy: -337.051170
where:
bonds (distance) C4'-P energy: -50.652
bonds (distance) P-C4' energy: -63.080
flat angles C4'-P-C4' energy: -64.340
flat angles P-C4'-P energy: -54.075
tors. eta vs tors. theta energy: -104.904
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: 5, replica: 6
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -1144.380370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.380370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.165378 (E_RNA)
where:
Base-Base interactions energy: -796.910
where: short stacking energy: -337.424
Base-Backbone interact. energy: -0.430
local terms energy: -347.825571
where:
bonds (distance) C4'-P energy: -56.525
bonds (distance) P-C4' energy: -68.559
flat angles C4'-P-C4' energy: -77.684
flat angles P-C4'-P energy: -47.478
tors. eta vs tors. theta energy: -97.579
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: 6, replica: 1
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -1086.181009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.181009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.307225 (E_RNA)
where:
Base-Base interactions energy: -759.817
where: short stacking energy: -317.629
Base-Backbone interact. energy: -0.887
local terms energy: -326.603600
where:
bonds (distance) C4'-P energy: -49.989
bonds (distance) P-C4' energy: -71.568
flat angles C4'-P-C4' energy: -69.178
flat angles P-C4'-P energy: -50.090
tors. eta vs tors. theta energy: -85.778
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: 7, replica: 2
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -1067.082498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.082498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.649131 (E_RNA)
where:
Base-Base interactions energy: -770.097
where: short stacking energy: -290.748
Base-Backbone interact. energy: 0.283
local terms energy: -298.834356
where:
bonds (distance) C4'-P energy: -54.562
bonds (distance) P-C4' energy: -64.338
flat angles C4'-P-C4' energy: -65.821
flat angles P-C4'-P energy: -40.550
tors. eta vs tors. theta energy: -73.564
Dist. restrs. and SS energy: 1.567 (S_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: 414
Temperature: 1.250000
Total energy: -1027.420111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.420111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.726458 (E_RNA)
where:
Base-Base interactions energy: -726.545
where: short stacking energy: -295.653
Base-Backbone interact. energy: -0.818
local terms energy: -301.362513
where:
bonds (distance) C4'-P energy: -58.922
bonds (distance) P-C4' energy: -55.253
flat angles C4'-P-C4' energy: -60.739
flat angles P-C4'-P energy: -40.440
tors. eta vs tors. theta energy: -86.009
Dist. restrs. and SS energy: 1.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -965.122104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.122104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.407089 (E_RNA)
where:
Base-Base interactions energy: -699.023
where: short stacking energy: -279.806
Base-Backbone interact. energy: 0.198
local terms energy: -267.582158
where:
bonds (distance) C4'-P energy: -48.570
bonds (distance) P-C4' energy: -48.344
flat angles C4'-P-C4' energy: -58.729
flat angles P-C4'-P energy: -39.347
tors. eta vs tors. theta energy: -72.591
Dist. restrs. and SS energy: 1.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -958.832569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.832569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.059074 (E_RNA)
where:
Base-Base interactions energy: -672.775
where: short stacking energy: -272.313
Base-Backbone interact. energy: 3.096
local terms energy: -290.379519
where:
bonds (distance) C4'-P energy: -54.023
bonds (distance) P-C4' energy: -67.269
flat angles C4'-P-C4' energy: -58.395
flat angles P-C4'-P energy: -38.775
tors. eta vs tors. theta energy: -71.918
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: 1, replica: 10
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1336.899260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.899260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.626019 (E_RNA)
where:
Base-Base interactions energy: -955.989
where: short stacking energy: -392.291
Base-Backbone interact. energy: 2.589
local terms energy: -384.225555
where:
bonds (distance) C4'-P energy: -65.189
bonds (distance) P-C4' energy: -70.252
flat angles C4'-P-C4' energy: -80.134
flat angles P-C4'-P energy: -57.248
tors. eta vs tors. theta energy: -111.402
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: 2, replica: 9
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -1294.928250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.928250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.074318 (E_RNA)
where:
Base-Base interactions energy: -911.346
where: short stacking energy: -367.624
Base-Backbone interact. energy: -1.066
local terms energy: -383.662320
where:
bonds (distance) C4'-P energy: -73.679
bonds (distance) P-C4' energy: -68.004
flat angles C4'-P-C4' energy: -78.073
flat angles P-C4'-P energy: -51.461
tors. eta vs tors. theta energy: -112.445
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: 3, replica: 7
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -1214.759268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.759268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.373669 (E_RNA)
where:
Base-Base interactions energy: -850.920
where: short stacking energy: -351.477
Base-Backbone interact. energy: -0.559
local terms energy: -363.894722
where:
bonds (distance) C4'-P energy: -57.494
bonds (distance) P-C4' energy: -74.416
flat angles C4'-P-C4' energy: -80.250
flat angles P-C4'-P energy: -52.619
tors. eta vs tors. theta energy: -99.116
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: 4, replica: 8
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -1169.132706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.132706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.427271 (E_RNA)
where:
Base-Base interactions energy: -813.481
where: short stacking energy: -348.675
Base-Backbone interact. energy: 0.598
local terms energy: -357.544665
where:
bonds (distance) C4'-P energy: -57.073
bonds (distance) P-C4' energy: -64.790
flat angles C4'-P-C4' energy: -79.857
flat angles P-C4'-P energy: -50.063
tors. eta vs tors. theta energy: -105.761
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: 5, replica: 6
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -1136.243717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.243717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.973457 (E_RNA)
where:
Base-Base interactions energy: -803.936
where: short stacking energy: -335.974
Base-Backbone interact. energy: -2.558
local terms energy: -330.479626
where:
bonds (distance) C4'-P energy: -62.171
bonds (distance) P-C4' energy: -56.705
flat angles C4'-P-C4' energy: -69.348
flat angles P-C4'-P energy: -50.155
tors. eta vs tors. theta energy: -92.100
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: 6, replica: 2
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -1087.356834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.356834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.795815 (E_RNA)
where:
Base-Base interactions energy: -771.912
where: short stacking energy: -318.936
Base-Backbone interact. energy: -0.755
local terms energy: -317.129078
where:
bonds (distance) C4'-P energy: -51.798
bonds (distance) P-C4' energy: -66.554
flat angles C4'-P-C4' energy: -71.586
flat angles P-C4'-P energy: -46.757
tors. eta vs tors. theta energy: -80.433
Dist. restrs. and SS energy: 2.439 (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: 1
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -1063.522083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.522083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.009675 (E_RNA)
where:
Base-Base interactions energy: -749.404
where: short stacking energy: -301.437
Base-Backbone interact. energy: 1.413
local terms energy: -316.019181
where:
bonds (distance) C4'-P energy: -49.869
bonds (distance) P-C4' energy: -64.512
flat angles C4'-P-C4' energy: -71.947
flat angles P-C4'-P energy: -45.931
tors. eta vs tors. theta energy: -83.761
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: 5
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -1055.106375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.106375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.564938 (E_RNA)
where:
Base-Base interactions energy: -748.954
where: short stacking energy: -307.361
Base-Backbone interact. energy: 0.542
local terms energy: -307.153237
where:
bonds (distance) C4'-P energy: -57.340
bonds (distance) P-C4' energy: -58.490
flat angles C4'-P-C4' energy: -65.682
flat angles P-C4'-P energy: -42.499
tors. eta vs tors. theta energy: -83.141
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: 4
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -1006.741938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.741938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.366835 (E_RNA)
where:
Base-Base interactions energy: -707.182
where: short stacking energy: -282.206
Base-Backbone interact. energy: -0.422
local terms energy: -300.762138
where:
bonds (distance) C4'-P energy: -58.717
bonds (distance) P-C4' energy: -47.469
flat angles C4'-P-C4' energy: -72.615
flat angles P-C4'-P energy: -45.438
tors. eta vs tors. theta energy: -76.523
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -933.427384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.427384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.113677 (E_RNA)
where:
Base-Base interactions energy: -663.985
where: short stacking energy: -276.168
Base-Backbone interact. energy: -0.774
local terms energy: -269.354954
where:
bonds (distance) C4'-P energy: -39.144
bonds (distance) P-C4' energy: -57.528
flat angles C4'-P-C4' energy: -58.894
flat angles P-C4'-P energy: -35.419
tors. eta vs tors. theta energy: -78.369
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1339.968337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1339.968337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1340.187601 (E_RNA)
where:
Base-Base interactions energy: -960.461
where: short stacking energy: -373.754
Base-Backbone interact. energy: -2.464
local terms energy: -377.262887
where:
bonds (distance) C4'-P energy: -61.711
bonds (distance) P-C4' energy: -67.492
flat angles C4'-P-C4' energy: -82.570
flat angles P-C4'-P energy: -58.754
tors. eta vs tors. theta energy: -106.735
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: 9
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -1294.084235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.084235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1294.994314 (E_RNA)
where:
Base-Base interactions energy: -944.724
where: short stacking energy: -367.850
Base-Backbone interact. energy: -1.536
local terms energy: -348.734277
where:
bonds (distance) C4'-P energy: -67.441
bonds (distance) P-C4' energy: -61.483
flat angles C4'-P-C4' energy: -66.941
flat angles P-C4'-P energy: -44.407
tors. eta vs tors. theta energy: -108.462
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: 3, replica: 7
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -1234.121997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.121997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.503323 (E_RNA)
where:
Base-Base interactions energy: -880.075
where: short stacking energy: -373.583
Base-Backbone interact. energy: -1.007
local terms energy: -353.420573
where:
bonds (distance) C4'-P energy: -54.728
bonds (distance) P-C4' energy: -72.015
flat angles C4'-P-C4' energy: -68.418
flat angles P-C4'-P energy: -53.602
tors. eta vs tors. theta energy: -104.658
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: 8
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -1185.115566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.115566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.582348 (E_RNA)
where:
Base-Base interactions energy: -836.066
where: short stacking energy: -342.479
Base-Backbone interact. energy: -0.911
local terms energy: -348.604777
where:
bonds (distance) C4'-P energy: -64.360
bonds (distance) P-C4' energy: -61.821
flat angles C4'-P-C4' energy: -74.898
flat angles P-C4'-P energy: -54.985
tors. eta vs tors. theta energy: -92.541
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: 6
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -1133.835046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.835046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.248315 (E_RNA)
where:
Base-Base interactions energy: -791.211
where: short stacking energy: -327.246
Base-Backbone interact. energy: -0.387
local terms energy: -342.650196
where:
bonds (distance) C4'-P energy: -69.099
bonds (distance) P-C4' energy: -67.283
flat angles C4'-P-C4' energy: -62.360
flat angles P-C4'-P energy: -53.677
tors. eta vs tors. theta energy: -90.230
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: 2
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -1086.119702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.119702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.579965 (E_RNA)
where:
Base-Base interactions energy: -768.786
where: short stacking energy: -301.811
Base-Backbone interact. energy: 1.430
local terms energy: -320.224251
where:
bonds (distance) C4'-P energy: -55.453
bonds (distance) P-C4' energy: -59.239
flat angles C4'-P-C4' energy: -69.961
flat angles P-C4'-P energy: -54.304
tors. eta vs tors. theta energy: -81.267
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -1054.991306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.991306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.472264 (E_RNA)
where:
Base-Base interactions energy: -779.430
where: short stacking energy: -324.945
Base-Backbone interact. energy: -1.183
local terms energy: -274.858947
where:
bonds (distance) C4'-P energy: -39.428
bonds (distance) P-C4' energy: -51.394
flat angles C4'-P-C4' energy: -64.097
flat angles P-C4'-P energy: -38.729
tors. eta vs tors. theta energy: -81.211
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -1055.286263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.286263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.378531 (E_RNA)
where:
Base-Base interactions energy: -722.038
where: short stacking energy: -306.157
Base-Backbone interact. energy: -0.601
local terms energy: -334.739609
where:
bonds (distance) C4'-P energy: -62.987
bonds (distance) P-C4' energy: -66.586
flat angles C4'-P-C4' energy: -67.602
flat angles P-C4'-P energy: -49.025
tors. eta vs tors. theta energy: -88.540
Dist. restrs. and SS energy: 2.092 (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: 4
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -1026.491461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.491461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.703903 (E_RNA)
where:
Base-Base interactions energy: -715.116
where: short stacking energy: -291.427
Base-Backbone interact. energy: -2.299
local terms energy: -310.289077
where:
bonds (distance) C4'-P energy: -49.387
bonds (distance) P-C4' energy: -57.415
flat angles C4'-P-C4' energy: -66.985
flat angles P-C4'-P energy: -48.545
tors. eta vs tors. theta energy: -87.957
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: 10, replica: 3
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -940.587377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.587377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.775052 (E_RNA)
where:
Base-Base interactions energy: -665.807
where: short stacking energy: -272.368
Base-Backbone interact. energy: 4.051
local terms energy: -281.019589
where:
bonds (distance) C4'-P energy: -60.699
bonds (distance) P-C4' energy: -56.731
flat angles C4'-P-C4' energy: -56.302
flat angles P-C4'-P energy: -33.157
tors. eta vs tors. theta energy: -74.130
Dist. restrs. and SS energy: 2.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -1358.465283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.465283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1359.316854 (E_RNA)
where:
Base-Base interactions energy: -976.175
where: short stacking energy: -387.393
Base-Backbone interact. energy: -2.789
local terms energy: -380.352253
where:
bonds (distance) C4'-P energy: -57.937
bonds (distance) P-C4' energy: -71.552
flat angles C4'-P-C4' energy: -84.451
flat angles P-C4'-P energy: -54.390
tors. eta vs tors. theta energy: -112.022
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: 2, replica: 9
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -1298.806870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.806870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.414190 (E_RNA)
where:
Base-Base interactions energy: -919.051
where: short stacking energy: -377.728
Base-Backbone interact. energy: 0.184
local terms energy: -380.547304
where:
bonds (distance) C4'-P energy: -69.276
bonds (distance) P-C4' energy: -70.424
flat angles C4'-P-C4' energy: -81.939
flat angles P-C4'-P energy: -49.215
tors. eta vs tors. theta energy: -109.693
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: 3, replica: 7
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -1233.178043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.178043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.667378 (E_RNA)
where:
Base-Base interactions energy: -872.689
where: short stacking energy: -359.538
Base-Backbone interact. energy: -0.772
local terms energy: -360.206472
where:
bonds (distance) C4'-P energy: -63.284
bonds (distance) P-C4' energy: -72.133
flat angles C4'-P-C4' energy: -68.342
flat angles P-C4'-P energy: -51.050
tors. eta vs tors. theta energy: -105.397
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -1177.860896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.860896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.530895 (E_RNA)
where:
Base-Base interactions energy: -821.976
where: short stacking energy: -356.116
Base-Backbone interact. energy: 0.821
local terms energy: -358.375235
where:
bonds (distance) C4'-P energy: -61.960
bonds (distance) P-C4' energy: -61.924
flat angles C4'-P-C4' energy: -79.762
flat angles P-C4'-P energy: -56.033
tors. eta vs tors. theta energy: -98.695
Dist. restrs. and SS energy: 1.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -1103.356903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.356903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.699240 (E_RNA)
where:
Base-Base interactions energy: -790.285
where: short stacking energy: -322.816
Base-Backbone interact. energy: 2.085
local terms energy: -316.499524
where:
bonds (distance) C4'-P energy: -52.574
bonds (distance) P-C4' energy: -50.643
flat angles C4'-P-C4' energy: -76.470
flat angles P-C4'-P energy: -48.567
tors. eta vs tors. theta energy: -88.244
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -1079.057244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.057244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.568920 (E_RNA)
where:
Base-Base interactions energy: -767.501
where: short stacking energy: -321.193
Base-Backbone interact. energy: -0.442
local terms energy: -311.625845
where:
bonds (distance) C4'-P energy: -59.268
bonds (distance) P-C4' energy: -55.700
flat angles C4'-P-C4' energy: -68.003
flat angles P-C4'-P energy: -42.101
tors. eta vs tors. theta energy: -86.554
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: 417
Temperature: 1.200000
Total energy: -1059.830015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.830015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.146077 (E_RNA)
where:
Base-Base interactions energy: -777.413
where: short stacking energy: -321.004
Base-Backbone interact. energy: -1.295
local terms energy: -282.438095
where:
bonds (distance) C4'-P energy: -45.972
bonds (distance) P-C4' energy: -45.655
flat angles C4'-P-C4' energy: -68.955
flat angles P-C4'-P energy: -41.320
tors. eta vs tors. theta energy: -80.535
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -1049.892030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.892030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.727538 (E_RNA)
where:
Base-Base interactions energy: -734.147
where: short stacking energy: -299.290
Base-Backbone interact. energy: 1.846
local terms energy: -318.426311
where:
bonds (distance) C4'-P energy: -63.629
bonds (distance) P-C4' energy: -58.869
flat angles C4'-P-C4' energy: -65.801
flat angles P-C4'-P energy: -46.544
tors. eta vs tors. theta energy: -83.584
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: 9, replica: 4
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -995.966724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.966724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.200016 (E_RNA)
where:
Base-Base interactions energy: -721.028
where: short stacking energy: -289.312
Base-Backbone interact. energy: -1.440
local terms energy: -274.732318
where:
bonds (distance) C4'-P energy: -48.839
bonds (distance) P-C4' energy: -49.219
flat angles C4'-P-C4' energy: -52.337
flat angles P-C4'-P energy: -46.612
tors. eta vs tors. theta energy: -77.725
Dist. restrs. and SS energy: 1.233 (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: 3
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -948.498365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.498365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.001474 (E_RNA)
where:
Base-Base interactions energy: -681.721
where: short stacking energy: -271.340
Base-Backbone interact. energy: -1.329
local terms energy: -267.027944
where:
bonds (distance) C4'-P energy: -48.012
bonds (distance) P-C4' energy: -56.557
flat angles C4'-P-C4' energy: -55.123
flat angles P-C4'-P energy: -40.169
tors. eta vs tors. theta energy: -67.166
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -1345.605410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.605410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.012810 (E_RNA)
where:
Base-Base interactions energy: -965.479
where: short stacking energy: -389.430
Base-Backbone interact. energy: -4.116
local terms energy: -377.418648
where:
bonds (distance) C4'-P energy: -70.918
bonds (distance) P-C4' energy: -61.204
flat angles C4'-P-C4' energy: -78.649
flat angles P-C4'-P energy: -57.012
tors. eta vs tors. theta energy: -109.637
Dist. restrs. and SS energy: 1.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -1300.566264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1300.566264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.170297 (E_RNA)
where:
Base-Base interactions energy: -935.576
where: short stacking energy: -380.107
Base-Backbone interact. energy: 0.016
local terms energy: -366.610137
where:
bonds (distance) C4'-P energy: -56.665
bonds (distance) P-C4' energy: -67.509
flat angles C4'-P-C4' energy: -78.357
flat angles P-C4'-P energy: -54.440
tors. eta vs tors. theta energy: -109.638
Dist. restrs. and SS energy: 1.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -1221.981541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.981541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.725843 (E_RNA)
where:
Base-Base interactions energy: -843.650
where: short stacking energy: -352.085
Base-Backbone interact. energy: -0.355
local terms energy: -378.720982
where:
bonds (distance) C4'-P energy: -71.774
bonds (distance) P-C4' energy: -68.091
flat angles C4'-P-C4' energy: -71.693
flat angles P-C4'-P energy: -56.245
tors. eta vs tors. theta energy: -110.917
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: 7
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -1204.837397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.837397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.983013 (E_RNA)
where:
Base-Base interactions energy: -867.334
where: short stacking energy: -367.757
Base-Backbone interact. energy: 0.086
local terms energy: -337.735102
where:
bonds (distance) C4'-P energy: -55.405
bonds (distance) P-C4' energy: -59.256
flat angles C4'-P-C4' energy: -59.434
flat angles P-C4'-P energy: -50.616
tors. eta vs tors. theta energy: -113.024
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: 6
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -1131.093094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.093094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.948646 (E_RNA)
where:
Base-Base interactions energy: -789.330
where: short stacking energy: -331.310
Base-Backbone interact. energy: -1.230
local terms energy: -341.388604
where:
bonds (distance) C4'-P energy: -65.196
bonds (distance) P-C4' energy: -62.338
flat angles C4'-P-C4' energy: -71.036
flat angles P-C4'-P energy: -49.018
tors. eta vs tors. theta energy: -93.801
Dist. restrs. and SS energy: 0.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -1098.264921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.264921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.182322 (E_RNA)
where:
Base-Base interactions energy: -793.382
where: short stacking energy: -331.662
Base-Backbone interact. energy: -1.208
local terms energy: -304.592510
where:
bonds (distance) C4'-P energy: -48.890
bonds (distance) P-C4' energy: -57.425
flat angles C4'-P-C4' energy: -72.363
flat angles P-C4'-P energy: -38.866
tors. eta vs tors. theta energy: -87.048
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: 7, replica: 1
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -1086.731837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.731837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.917483 (E_RNA)
where:
Base-Base interactions energy: -768.758
where: short stacking energy: -314.403
Base-Backbone interact. energy: -1.152
local terms energy: -318.006591
where:
bonds (distance) C4'-P energy: -66.759
bonds (distance) P-C4' energy: -65.013
flat angles C4'-P-C4' energy: -68.963
flat angles P-C4'-P energy: -38.274
tors. eta vs tors. theta energy: -78.998
Dist. restrs. and SS energy: 1.186 (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: 2
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -1004.185887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.185887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.776050 (E_RNA)
where:
Base-Base interactions energy: -717.048
where: short stacking energy: -281.862
Base-Backbone interact. energy: 4.826
local terms energy: -294.554459
where:
bonds (distance) C4'-P energy: -68.581
bonds (distance) P-C4' energy: -56.166
flat angles C4'-P-C4' energy: -51.460
flat angles P-C4'-P energy: -48.086
tors. eta vs tors. theta energy: -70.261
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: 9, replica: 4
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -993.715064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.715064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.767146 (E_RNA)
where:
Base-Base interactions energy: -705.732
where: short stacking energy: -276.399
Base-Backbone interact. energy: 1.508
local terms energy: -291.543268
where:
bonds (distance) C4'-P energy: -52.935
bonds (distance) P-C4' energy: -56.708
flat angles C4'-P-C4' energy: -71.155
flat angles P-C4'-P energy: -45.160
tors. eta vs tors. theta energy: -65.586
Dist. restrs. and SS energy: 2.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -955.576893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.576893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.003567 (E_RNA)
where:
Base-Base interactions energy: -676.868
where: short stacking energy: -272.272
Base-Backbone interact. energy: -1.138
local terms energy: -277.998030
where:
bonds (distance) C4'-P energy: -42.854
bonds (distance) P-C4' energy: -59.627
flat angles C4'-P-C4' energy: -59.172
flat angles P-C4'-P energy: -39.259
tors. eta vs tors. theta energy: -77.086
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: 1, replica: 10
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -1331.984151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.984151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.595609 (E_RNA)
where:
Base-Base interactions energy: -947.318
where: short stacking energy: -382.407
Base-Backbone interact. energy: -3.152
local terms energy: -382.125025
where:
bonds (distance) C4'-P energy: -58.389
bonds (distance) P-C4' energy: -76.265
flat angles C4'-P-C4' energy: -76.812
flat angles P-C4'-P energy: -57.506
tors. eta vs tors. theta energy: -113.154
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -1305.569182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1305.569182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.957681 (E_RNA)
where:
Base-Base interactions energy: -924.473
where: short stacking energy: -387.948
Base-Backbone interact. energy: -1.910
local terms energy: -379.575081
where:
bonds (distance) C4'-P energy: -76.633
bonds (distance) P-C4' energy: -59.270
flat angles C4'-P-C4' energy: -74.728
flat angles P-C4'-P energy: -57.733
tors. eta vs tors. theta energy: -111.210
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: 3, replica: 8
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -1211.993351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.993351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.955684 (E_RNA)
where:
Base-Base interactions energy: -848.939
where: short stacking energy: -359.095
Base-Backbone interact. energy: -0.579
local terms energy: -363.437846
where:
bonds (distance) C4'-P energy: -58.958
bonds (distance) P-C4' energy: -69.225
flat angles C4'-P-C4' energy: -76.006
flat angles P-C4'-P energy: -52.721
tors. eta vs tors. theta energy: -106.528
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: 4, replica: 7
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -1224.708194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.708194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.516412 (E_RNA)
where:
Base-Base interactions energy: -867.183
where: short stacking energy: -368.510
Base-Backbone interact. energy: -0.630
local terms energy: -358.704214
where:
bonds (distance) C4'-P energy: -61.465
bonds (distance) P-C4' energy: -66.883
flat angles C4'-P-C4' energy: -76.069
flat angles P-C4'-P energy: -47.444
tors. eta vs tors. theta energy: -106.843
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -1160.791989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.791989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.657339 (E_RNA)
where:
Base-Base interactions energy: -817.718
where: short stacking energy: -333.245
Base-Backbone interact. energy: -0.205
local terms energy: -343.734553
where:
bonds (distance) C4'-P energy: -63.743
bonds (distance) P-C4' energy: -67.152
flat angles C4'-P-C4' energy: -70.815
flat angles P-C4'-P energy: -47.135
tors. eta vs tors. theta energy: -94.889
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: 6, replica: 5
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -1101.406193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.406193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.007187 (E_RNA)
where:
Base-Base interactions energy: -778.320
where: short stacking energy: -330.153
Base-Backbone interact. energy: -0.032
local terms energy: -324.655105
where:
bonds (distance) C4'-P energy: -59.417
bonds (distance) P-C4' energy: -58.744
flat angles C4'-P-C4' energy: -64.536
flat angles P-C4'-P energy: -52.294
tors. eta vs tors. theta energy: -89.664
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -1047.205791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.205791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.674542 (E_RNA)
where:
Base-Base interactions energy: -738.669
where: short stacking energy: -295.692
Base-Backbone interact. energy: -0.513
local terms energy: -309.493080
where:
bonds (distance) C4'-P energy: -63.616
bonds (distance) P-C4' energy: -47.612
flat angles C4'-P-C4' energy: -73.610
flat angles P-C4'-P energy: -47.065
tors. eta vs tors. theta energy: -77.589
Dist. restrs. and SS energy: 1.469 (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: 419
Temperature: 1.250000
Total energy: -1025.107288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.107288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.735905 (E_RNA)
where:
Base-Base interactions energy: -746.916
where: short stacking energy: -309.435
Base-Backbone interact. energy: 1.868
local terms energy: -282.688133
where:
bonds (distance) C4'-P energy: -51.285
bonds (distance) P-C4' energy: -49.567
flat angles C4'-P-C4' energy: -57.579
flat angles P-C4'-P energy: -43.494
tors. eta vs tors. theta energy: -80.764
Dist. restrs. and SS energy: 2.629 (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: 4
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -997.081920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.081920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.281054 (E_RNA)
where:
Base-Base interactions energy: -727.535
where: short stacking energy: -298.256
Base-Backbone interact. energy: 0.256
local terms energy: -271.001393
where:
bonds (distance) C4'-P energy: -51.334
bonds (distance) P-C4' energy: -47.911
flat angles C4'-P-C4' energy: -68.220
flat angles P-C4'-P energy: -36.613
tors. eta vs tors. theta energy: -66.924
Dist. restrs. and SS energy: 1.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -926.128913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.128913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.761443 (E_RNA)
where:
Base-Base interactions energy: -649.376
where: short stacking energy: -262.897
Base-Backbone interact. energy: -0.706
local terms energy: -277.679425
where:
bonds (distance) C4'-P energy: -62.185
bonds (distance) P-C4' energy: -60.403
flat angles C4'-P-C4' energy: -63.733
flat angles P-C4'-P energy: -33.424
tors. eta vs tors. theta energy: -57.933
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: 9
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1332.649260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1332.649260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1333.193822 (E_RNA)
where:
Base-Base interactions energy: -945.581
where: short stacking energy: -397.853
Base-Backbone interact. energy: -1.805
local terms energy: -385.808356
where:
bonds (distance) C4'-P energy: -69.452
bonds (distance) P-C4' energy: -70.904
flat angles C4'-P-C4' energy: -73.307
flat angles P-C4'-P energy: -53.769
tors. eta vs tors. theta energy: -118.376
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: 2, replica: 10
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -1320.952708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.952708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1322.093183 (E_RNA)
where:
Base-Base interactions energy: -954.223
where: short stacking energy: -379.813
Base-Backbone interact. energy: 0.931
local terms energy: -368.801130
where:
bonds (distance) C4'-P energy: -60.203
bonds (distance) P-C4' energy: -63.688
flat angles C4'-P-C4' energy: -76.200
flat angles P-C4'-P energy: -56.471
tors. eta vs tors. theta energy: -112.239
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: 3, replica: 7
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -1233.220409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.220409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.821170 (E_RNA)
where:
Base-Base interactions energy: -875.598
where: short stacking energy: -362.003
Base-Backbone interact. energy: 1.500
local terms energy: -359.723108
where:
bonds (distance) C4'-P energy: -67.837
bonds (distance) P-C4' energy: -62.371
flat angles C4'-P-C4' energy: -76.260
flat angles P-C4'-P energy: -49.125
tors. eta vs tors. theta energy: -104.131
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: 8
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -1221.406989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.406989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.608179 (E_RNA)
where:
Base-Base interactions energy: -862.583
where: short stacking energy: -358.728
Base-Backbone interact. energy: -0.006
local terms energy: -360.019400
where:
bonds (distance) C4'-P energy: -49.508
bonds (distance) P-C4' energy: -65.006
flat angles C4'-P-C4' energy: -80.916
flat angles P-C4'-P energy: -56.083
tors. eta vs tors. theta energy: -108.507
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -1161.187303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.187303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.715918 (E_RNA)
where:
Base-Base interactions energy: -807.342
where: short stacking energy: -353.232
Base-Backbone interact. energy: -1.089
local terms energy: -353.284608
where:
bonds (distance) C4'-P energy: -65.039
bonds (distance) P-C4' energy: -64.377
flat angles C4'-P-C4' energy: -77.472
flat angles P-C4'-P energy: -45.224
tors. eta vs tors. theta energy: -101.172
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: 6, replica: 5
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -1112.214394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.214394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.234562 (E_RNA)
where:
Base-Base interactions energy: -794.067
where: short stacking energy: -331.640
Base-Backbone interact. energy: -0.331
local terms energy: -318.836229
where:
bonds (distance) C4'-P energy: -55.126
bonds (distance) P-C4' energy: -66.215
flat angles C4'-P-C4' energy: -61.544
flat angles P-C4'-P energy: -43.630
tors. eta vs tors. theta energy: -92.321
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: 7, replica: 1
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -1058.806710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.806710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.028153 (E_RNA)
where:
Base-Base interactions energy: -743.443
where: short stacking energy: -303.970
Base-Backbone interact. energy: -0.798
local terms energy: -315.786944
where:
bonds (distance) C4'-P energy: -55.413
bonds (distance) P-C4' energy: -60.205
flat angles C4'-P-C4' energy: -66.462
flat angles P-C4'-P energy: -56.321
tors. eta vs tors. theta energy: -77.385
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -999.110552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.110552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.055800 (E_RNA)
where:
Base-Base interactions energy: -711.994
where: short stacking energy: -281.120
Base-Backbone interact. energy: -1.982
local terms energy: -288.079821
where:
bonds (distance) C4'-P energy: -50.786
bonds (distance) P-C4' energy: -67.549
flat angles C4'-P-C4' energy: -52.294
flat angles P-C4'-P energy: -42.034
tors. eta vs tors. theta energy: -75.416
Dist. restrs. and SS energy: 2.945 (S_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: 420
Temperature: 1.300000
Total energy: -1024.794753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.794753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.382988 (E_RNA)
where:
Base-Base interactions energy: -742.315
where: short stacking energy: -308.769
Base-Backbone interact. energy: -0.291
local terms energy: -282.777236
where:
bonds (distance) C4'-P energy: -46.514
bonds (distance) P-C4' energy: -38.639
flat angles C4'-P-C4' energy: -69.684
flat angles P-C4'-P energy: -44.638
tors. eta vs tors. theta energy: -83.302
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: 10, replica: 3
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -921.391850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.391850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.996540 (E_RNA)
where:
Base-Base interactions energy: -651.088
where: short stacking energy: -261.476
Base-Backbone interact. energy: 4.047
local terms energy: -277.955843
where:
bonds (distance) C4'-P energy: -59.142
bonds (distance) P-C4' energy: -61.949
flat angles C4'-P-C4' energy: -60.536
flat angles P-C4'-P energy: -27.957
tors. eta vs tors. theta energy: -68.372
Dist. restrs. and SS energy: 3.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1347.170667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.170667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.517766 (E_RNA)
where:
Base-Base interactions energy: -955.204
where: short stacking energy: -384.018
Base-Backbone interact. energy: -1.428
local terms energy: -390.885483
where:
bonds (distance) C4'-P energy: -64.330
bonds (distance) P-C4' energy: -73.791
flat angles C4'-P-C4' energy: -78.672
flat angles P-C4'-P energy: -59.933
tors. eta vs tors. theta energy: -114.160
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -1320.090622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.090622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.171847 (E_RNA)
where:
Base-Base interactions energy: -950.474
where: short stacking energy: -373.357
Base-Backbone interact. energy: -1.641
local terms energy: -369.057025
where:
bonds (distance) C4'-P energy: -67.507
bonds (distance) P-C4' energy: -68.294
flat angles C4'-P-C4' energy: -71.186
flat angles P-C4'-P energy: -50.749
tors. eta vs tors. theta energy: -111.321
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: 3, replica: 7
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -1235.246874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.246874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.587575 (E_RNA)
where:
Base-Base interactions energy: -866.486
where: short stacking energy: -361.521
Base-Backbone interact. energy: -0.673
local terms energy: -368.428838
where:
bonds (distance) C4'-P energy: -60.126
bonds (distance) P-C4' energy: -71.396
flat angles C4'-P-C4' energy: -74.218
flat angles P-C4'-P energy: -54.189
tors. eta vs tors. theta energy: -108.499
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: 8
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -1196.029662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.029662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.628361 (E_RNA)
where:
Base-Base interactions energy: -834.295
where: short stacking energy: -350.975
Base-Backbone interact. energy: -0.772
local terms energy: -361.561446
where:
bonds (distance) C4'-P energy: -64.688
bonds (distance) P-C4' energy: -67.285
flat angles C4'-P-C4' energy: -76.332
flat angles P-C4'-P energy: -53.497
tors. eta vs tors. theta energy: -99.760
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: 6
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -1110.642396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.642396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.318422 (E_RNA)
where:
Base-Base interactions energy: -767.742
where: short stacking energy: -334.855
Base-Backbone interact. energy: 0.843
local terms energy: -344.419562
where:
bonds (distance) C4'-P energy: -59.503
bonds (distance) P-C4' energy: -68.308
flat angles C4'-P-C4' energy: -67.177
flat angles P-C4'-P energy: -51.594
tors. eta vs tors. theta energy: -97.837
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: 421
Temperature: 1.150000
Total energy: -1106.739518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.739518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.414423 (E_RNA)
where:
Base-Base interactions energy: -787.671
where: short stacking energy: -342.443
Base-Backbone interact. energy: -0.193
local terms energy: -319.549883
where:
bonds (distance) C4'-P energy: -67.782
bonds (distance) P-C4' energy: -45.012
flat angles C4'-P-C4' energy: -69.759
flat angles P-C4'-P energy: -41.353
tors. eta vs tors. theta energy: -95.645
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: 1
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -1055.607833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.607833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.655226 (E_RNA)
where:
Base-Base interactions energy: -755.387
where: short stacking energy: -321.029
Base-Backbone interact. energy: -0.503
local terms energy: -300.765029
where:
bonds (distance) C4'-P energy: -54.030
bonds (distance) P-C4' energy: -61.163
flat angles C4'-P-C4' energy: -53.970
flat angles P-C4'-P energy: -39.564
tors. eta vs tors. theta energy: -92.037
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: 8, replica: 4
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -1065.574529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.574529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.116790 (E_RNA)
where:
Base-Base interactions energy: -748.917
where: short stacking energy: -317.238
Base-Backbone interact. energy: -0.241
local terms energy: -316.958907
where:
bonds (distance) C4'-P energy: -67.544
bonds (distance) P-C4' energy: -57.861
flat angles C4'-P-C4' energy: -68.804
flat angles P-C4'-P energy: -39.466
tors. eta vs tors. theta energy: -83.284
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: 2
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -1008.709809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.709809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.397313 (E_RNA)
where:
Base-Base interactions energy: -734.779
where: short stacking energy: -286.506
Base-Backbone interact. energy: 5.180
local terms energy: -280.798498
where:
bonds (distance) C4'-P energy: -44.924
bonds (distance) P-C4' energy: -58.153
flat angles C4'-P-C4' energy: -68.336
flat angles P-C4'-P energy: -42.281
tors. eta vs tors. theta energy: -67.103
Dist. restrs. and SS energy: 1.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -917.379282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.379282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.529050 (E_RNA)
where:
Base-Base interactions energy: -663.464
where: short stacking energy: -251.863
Base-Backbone interact. energy: 5.359
local terms energy: -260.423763
where:
bonds (distance) C4'-P energy: -50.020
bonds (distance) P-C4' energy: -47.731
flat angles C4'-P-C4' energy: -54.448
flat angles P-C4'-P energy: -43.042
tors. eta vs tors. theta energy: -65.182
Dist. restrs. and SS energy: 1.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1336.834958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.834958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.255119 (E_RNA)
where:
Base-Base interactions energy: -954.188
where: short stacking energy: -386.413
Base-Backbone interact. energy: -0.684
local terms energy: -382.382862
where:
bonds (distance) C4'-P energy: -53.656
bonds (distance) P-C4' energy: -68.436
flat angles C4'-P-C4' energy: -77.129
flat angles P-C4'-P energy: -65.945
tors. eta vs tors. theta energy: -117.217
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: 2, replica: 10
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -1323.787647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1323.787647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1324.825962 (E_RNA)
where:
Base-Base interactions energy: -953.916
where: short stacking energy: -388.151
Base-Backbone interact. energy: -0.196
local terms energy: -370.713712
where:
bonds (distance) C4'-P energy: -67.187
bonds (distance) P-C4' energy: -65.695
flat angles C4'-P-C4' energy: -71.832
flat angles P-C4'-P energy: -56.663
tors. eta vs tors. theta energy: -109.336
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: 3, replica: 8
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -1237.910545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.910545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.202008 (E_RNA)
where:
Base-Base interactions energy: -880.022
where: short stacking energy: -362.641
Base-Backbone interact. energy: 0.009
local terms energy: -358.189635
where:
bonds (distance) C4'-P energy: -62.249
bonds (distance) P-C4' energy: -63.965
flat angles C4'-P-C4' energy: -80.046
flat angles P-C4'-P energy: -55.373
tors. eta vs tors. theta energy: -96.556
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: 7
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -1210.872640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.872640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.435878 (E_RNA)
where:
Base-Base interactions energy: -837.943
where: short stacking energy: -355.170
Base-Backbone interact. energy: -1.275
local terms energy: -372.217824
where:
bonds (distance) C4'-P energy: -76.380
bonds (distance) P-C4' energy: -66.703
flat angles C4'-P-C4' energy: -70.568
flat angles P-C4'-P energy: -52.304
tors. eta vs tors. theta energy: -106.262
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -1114.156181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.156181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.473967 (E_RNA)
where:
Base-Base interactions energy: -803.100
where: short stacking energy: -350.777
Base-Backbone interact. energy: 2.645
local terms energy: -314.019542
where:
bonds (distance) C4'-P energy: -43.794
bonds (distance) P-C4' energy: -54.124
flat angles C4'-P-C4' energy: -77.117
flat angles P-C4'-P energy: -46.394
tors. eta vs tors. theta energy: -92.591
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -1099.487054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.487054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.510159 (E_RNA)
where:
Base-Base interactions energy: -779.872
where: short stacking energy: -334.076
Base-Backbone interact. energy: -2.122
local terms energy: -318.516263
where:
bonds (distance) C4'-P energy: -55.087
bonds (distance) P-C4' energy: -62.415
flat angles C4'-P-C4' energy: -61.761
flat angles P-C4'-P energy: -49.120
tors. eta vs tors. theta energy: -90.133
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: 1
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -1044.226030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.226030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.548159 (E_RNA)
where:
Base-Base interactions energy: -730.382
where: short stacking energy: -295.788
Base-Backbone interact. energy: -2.214
local terms energy: -312.952952
where:
bonds (distance) C4'-P energy: -58.072
bonds (distance) P-C4' energy: -63.881
flat angles C4'-P-C4' energy: -63.865
flat angles P-C4'-P energy: -45.872
tors. eta vs tors. theta energy: -81.263
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -1024.375971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.375971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.523310 (E_RNA)
where:
Base-Base interactions energy: -714.896
where: short stacking energy: -297.015
Base-Backbone interact. energy: -0.166
local terms energy: -310.460968
where:
bonds (distance) C4'-P energy: -62.708
bonds (distance) P-C4' energy: -52.657
flat angles C4'-P-C4' energy: -73.848
flat angles P-C4'-P energy: -37.272
tors. eta vs tors. theta energy: -83.976
Dist. restrs. and SS energy: 1.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -982.579385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.579385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.232305 (E_RNA)
where:
Base-Base interactions energy: -689.988
where: short stacking energy: -270.790
Base-Backbone interact. energy: -0.229
local terms energy: -295.016000
where:
bonds (distance) C4'-P energy: -60.946
bonds (distance) P-C4' energy: -55.357
flat angles C4'-P-C4' energy: -64.904
flat angles P-C4'-P energy: -41.992
tors. eta vs tors. theta energy: -71.817
Dist. restrs. and SS energy: 2.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -930.351373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.351373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.898850 (E_RNA)
where:
Base-Base interactions energy: -669.796
where: short stacking energy: -255.795
Base-Backbone interact. energy: 0.332
local terms energy: -262.434450
where:
bonds (distance) C4'-P energy: -58.085
bonds (distance) P-C4' energy: -47.165
flat angles C4'-P-C4' energy: -52.370
flat angles P-C4'-P energy: -36.488
tors. eta vs tors. theta energy: -68.326
Dist. restrs. and SS energy: 1.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -1342.011412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.011412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1342.428028 (E_RNA)
where:
Base-Base interactions energy: -938.717
where: short stacking energy: -379.365
Base-Backbone interact. energy: 0.423
local terms energy: -404.134756
where:
bonds (distance) C4'-P energy: -67.074
bonds (distance) P-C4' energy: -79.480
flat angles C4'-P-C4' energy: -80.198
flat angles P-C4'-P energy: -60.622
tors. eta vs tors. theta energy: -116.760
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -1314.946717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1314.946717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.790976 (E_RNA)
where:
Base-Base interactions energy: -943.582
where: short stacking energy: -368.889
Base-Backbone interact. energy: -1.914
local terms energy: -370.295010
where:
bonds (distance) C4'-P energy: -64.666
bonds (distance) P-C4' energy: -68.112
flat angles C4'-P-C4' energy: -73.489
flat angles P-C4'-P energy: -55.597
tors. eta vs tors. theta energy: -108.431
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: 8
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -1241.708209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.708209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.707566 (E_RNA)
where:
Base-Base interactions energy: -867.913
where: short stacking energy: -360.294
Base-Backbone interact. energy: -0.487
local terms energy: -374.306990
where:
bonds (distance) C4'-P energy: -66.554
bonds (distance) P-C4' energy: -70.819
flat angles C4'-P-C4' energy: -80.074
flat angles P-C4'-P energy: -53.716
tors. eta vs tors. theta energy: -103.144
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: 4, replica: 7
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -1207.770772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.770772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.777049 (E_RNA)
where:
Base-Base interactions energy: -853.907
where: short stacking energy: -347.338
Base-Backbone interact. energy: -0.593
local terms energy: -354.277808
where:
bonds (distance) C4'-P energy: -62.161
bonds (distance) P-C4' energy: -64.266
flat angles C4'-P-C4' energy: -72.422
flat angles P-C4'-P energy: -56.615
tors. eta vs tors. theta energy: -98.814
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -1112.666013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.666013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.112920 (E_RNA)
where:
Base-Base interactions energy: -784.003
where: short stacking energy: -328.481
Base-Backbone interact. energy: -0.915
local terms energy: -328.195548
where:
bonds (distance) C4'-P energy: -63.277
bonds (distance) P-C4' energy: -57.926
flat angles C4'-P-C4' energy: -69.148
flat angles P-C4'-P energy: -48.374
tors. eta vs tors. theta energy: -89.470
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -1079.250997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.250997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.799857 (E_RNA)
where:
Base-Base interactions energy: -764.684
where: short stacking energy: -327.834
Base-Backbone interact. energy: 0.983
local terms energy: -316.098415
where:
bonds (distance) C4'-P energy: -58.142
bonds (distance) P-C4' energy: -59.341
flat angles C4'-P-C4' energy: -64.700
flat angles P-C4'-P energy: -50.423
tors. eta vs tors. theta energy: -83.492
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: 423
Temperature: 1.200000
Total energy: -1071.573774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.573774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.271963 (E_RNA)
where:
Base-Base interactions energy: -748.631
where: short stacking energy: -305.572
Base-Backbone interact. energy: -0.299
local terms energy: -323.342008
where:
bonds (distance) C4'-P energy: -60.226
bonds (distance) P-C4' energy: -69.174
flat angles C4'-P-C4' energy: -69.093
flat angles P-C4'-P energy: -48.623
tors. eta vs tors. theta energy: -76.227
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: 8, replica: 4
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -1049.673269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.673269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.237072 (E_RNA)
where:
Base-Base interactions energy: -739.548
where: short stacking energy: -311.950
Base-Backbone interact. energy: 1.509
local terms energy: -312.197731
where:
bonds (distance) C4'-P energy: -58.124
bonds (distance) P-C4' energy: -60.631
flat angles C4'-P-C4' energy: -63.371
flat angles P-C4'-P energy: -48.645
tors. eta vs tors. theta energy: -81.427
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: 9, replica: 2
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -963.478284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.478284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.829241 (E_RNA)
where:
Base-Base interactions energy: -701.025
where: short stacking energy: -272.087
Base-Backbone interact. energy: 5.563
local terms energy: -269.366854
where:
bonds (distance) C4'-P energy: -51.021
bonds (distance) P-C4' energy: -45.937
flat angles C4'-P-C4' energy: -58.392
flat angles P-C4'-P energy: -46.196
tors. eta vs tors. theta energy: -67.820
Dist. restrs. and SS energy: 1.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -919.471625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.471625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.044567 (E_RNA)
where:
Base-Base interactions energy: -647.972
where: short stacking energy: -253.472
Base-Backbone interact. energy: 9.955
local terms energy: -284.027271
where:
bonds (distance) C4'-P energy: -45.982
bonds (distance) P-C4' energy: -57.326
flat angles C4'-P-C4' energy: -60.771
flat angles P-C4'-P energy: -56.755
tors. eta vs tors. theta energy: -63.193
Dist. restrs. and SS energy: 2.573 (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: 9
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -1342.444519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1342.444519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1343.220791 (E_RNA)
where:
Base-Base interactions energy: -954.503
where: short stacking energy: -380.761
Base-Backbone interact. energy: -1.496
local terms energy: -387.222052
where:
bonds (distance) C4'-P energy: -56.486
bonds (distance) P-C4' energy: -72.917
flat angles C4'-P-C4' energy: -82.881
flat angles P-C4'-P energy: -58.426
tors. eta vs tors. theta energy: -116.511
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: 2, replica: 10
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -1301.885563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.885563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.118169 (E_RNA)
where:
Base-Base interactions energy: -931.482
where: short stacking energy: -368.223
Base-Backbone interact. energy: -0.702
local terms energy: -369.934017
where:
bonds (distance) C4'-P energy: -60.340
bonds (distance) P-C4' energy: -67.431
flat angles C4'-P-C4' energy: -77.446
flat angles P-C4'-P energy: -55.817
tors. eta vs tors. theta energy: -108.900
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: 3, replica: 8
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -1241.120980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.120980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.235746 (E_RNA)
where:
Base-Base interactions energy: -875.089
where: short stacking energy: -362.136
Base-Backbone interact. energy: -0.539
local terms energy: -366.607159
where:
bonds (distance) C4'-P energy: -60.896
bonds (distance) P-C4' energy: -68.596
flat angles C4'-P-C4' energy: -76.329
flat angles P-C4'-P energy: -57.336
tors. eta vs tors. theta energy: -103.450
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: 4, replica: 7
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -1205.268622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.268622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.492950 (E_RNA)
where:
Base-Base interactions energy: -838.360
where: short stacking energy: -354.578
Base-Backbone interact. energy: -1.515
local terms energy: -366.617787
where:
bonds (distance) C4'-P energy: -66.742
bonds (distance) P-C4' energy: -72.197
flat angles C4'-P-C4' energy: -72.706
flat angles P-C4'-P energy: -53.915
tors. eta vs tors. theta energy: -101.058
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: 5, replica: 6
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -1114.231200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.231200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.803846 (E_RNA)
where:
Base-Base interactions energy: -775.822
where: short stacking energy: -330.104
Base-Backbone interact. energy: -0.979
local terms energy: -339.002830
where:
bonds (distance) C4'-P energy: -63.214
bonds (distance) P-C4' energy: -56.324
flat angles C4'-P-C4' energy: -74.347
flat angles P-C4'-P energy: -50.915
tors. eta vs tors. theta energy: -94.203
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -1079.236465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.236465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.007013 (E_RNA)
where:
Base-Base interactions energy: -762.577
where: short stacking energy: -301.595
Base-Backbone interact. energy: -0.582
local terms energy: -316.847958
where:
bonds (distance) C4'-P energy: -62.058
bonds (distance) P-C4' energy: -59.432
flat angles C4'-P-C4' energy: -64.077
flat angles P-C4'-P energy: -44.361
tors. eta vs tors. theta energy: -86.921
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: 5
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -1069.019437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.019437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.099829 (E_RNA)
where:
Base-Base interactions energy: -751.751
where: short stacking energy: -317.379
Base-Backbone interact. energy: -0.313
local terms energy: -318.036414
where:
bonds (distance) C4'-P energy: -57.785
bonds (distance) P-C4' energy: -58.297
flat angles C4'-P-C4' energy: -65.284
flat angles P-C4'-P energy: -47.940
tors. eta vs tors. theta energy: -88.730
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: 8, replica: 4
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -1028.997964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.997964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.608577 (E_RNA)
where:
Base-Base interactions energy: -734.577
where: short stacking energy: -292.652
Base-Backbone interact. energy: 0.191
local terms energy: -295.223169
where:
bonds (distance) C4'-P energy: -52.223
bonds (distance) P-C4' energy: -58.574
flat angles C4'-P-C4' energy: -57.867
flat angles P-C4'-P energy: -37.014
tors. eta vs tors. theta energy: -89.544
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -951.211155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.211155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.076035 (E_RNA)
where:
Base-Base interactions energy: -662.130
where: short stacking energy: -262.364
Base-Backbone interact. energy: -0.935
local terms energy: -292.272331
where:
bonds (distance) C4'-P energy: -48.320
bonds (distance) P-C4' energy: -61.701
flat angles C4'-P-C4' energy: -61.577
flat angles P-C4'-P energy: -43.195
tors. eta vs tors. theta energy: -77.480
Dist. restrs. and SS energy: 2.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -948.148259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.148259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.999492 (E_RNA)
where:
Base-Base interactions energy: -685.120
where: short stacking energy: -278.926
Base-Backbone interact. energy: 5.224
local terms energy: -270.103505
where:
bonds (distance) C4'-P energy: -51.320
bonds (distance) P-C4' energy: -57.434
flat angles C4'-P-C4' energy: -61.034
flat angles P-C4'-P energy: -26.665
tors. eta vs tors. theta energy: -73.650
Dist. restrs. and SS energy: 1.851 (S_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: 425
Temperature: 0.900000
Total energy: -1366.901257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1366.901257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1367.495399 (E_RNA)
where:
Base-Base interactions energy: -966.059
where: short stacking energy: -397.137
Base-Backbone interact. energy: -1.323
local terms energy: -400.113707
where:
bonds (distance) C4'-P energy: -64.086
bonds (distance) P-C4' energy: -75.028
flat angles C4'-P-C4' energy: -78.806
flat angles P-C4'-P energy: -63.575
tors. eta vs tors. theta energy: -118.619
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: 425
Temperature: 0.950000
Total energy: -1257.558851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.558851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.536134 (E_RNA)
where:
Base-Base interactions energy: -890.729
where: short stacking energy: -367.083
Base-Backbone interact. energy: -0.712
local terms energy: -367.095486
where:
bonds (distance) C4'-P energy: -63.285
bonds (distance) P-C4' energy: -68.067
flat angles C4'-P-C4' energy: -75.057
flat angles P-C4'-P energy: -52.620
tors. eta vs tors. theta energy: -108.067
Dist. restrs. and SS energy: 0.977 (S_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: -1281.350155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.350155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.981289 (E_RNA)
where:
Base-Base interactions energy: -904.575
where: short stacking energy: -374.777
Base-Backbone interact. energy: -2.465
local terms energy: -375.941069
where:
bonds (distance) C4'-P energy: -67.537
bonds (distance) P-C4' energy: -75.385
flat angles C4'-P-C4' energy: -72.848
flat angles P-C4'-P energy: -51.604
tors. eta vs tors. theta energy: -108.567
Dist. restrs. and SS energy: 1.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -1215.111302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.111302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.860704 (E_RNA)
where:
Base-Base interactions energy: -843.378
where: short stacking energy: -360.345
Base-Backbone interact. energy: -1.299
local terms energy: -371.183340
where:
bonds (distance) C4'-P energy: -67.760
bonds (distance) P-C4' energy: -62.488
flat angles C4'-P-C4' energy: -77.617
flat angles P-C4'-P energy: -54.983
tors. eta vs tors. theta energy: -108.336
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: 5, replica: 6
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -1119.787991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.787991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.084045 (E_RNA)
where:
Base-Base interactions energy: -790.765
where: short stacking energy: -338.212
Base-Backbone interact. energy: -1.116
local terms energy: -329.203154
where:
bonds (distance) C4'-P energy: -52.334
bonds (distance) P-C4' energy: -62.811
flat angles C4'-P-C4' energy: -75.108
flat angles P-C4'-P energy: -45.895
tors. eta vs tors. theta energy: -93.054
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: 6, replica: 1
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -1101.511345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.511345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.581342 (E_RNA)
where:
Base-Base interactions energy: -767.174
where: short stacking energy: -323.561
Base-Backbone interact. energy: -0.558
local terms energy: -334.849829
where:
bonds (distance) C4'-P energy: -68.110
bonds (distance) P-C4' energy: -53.957
flat angles C4'-P-C4' energy: -66.118
flat angles P-C4'-P energy: -53.568
tors. eta vs tors. theta energy: -93.097
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: 7, replica: 5
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -1048.446559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.446559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.167356 (E_RNA)
where:
Base-Base interactions energy: -744.763
where: short stacking energy: -311.116
Base-Backbone interact. energy: -0.196
local terms energy: -305.208345
where:
bonds (distance) C4'-P energy: -56.060
bonds (distance) P-C4' energy: -59.608
flat angles C4'-P-C4' energy: -60.709
flat angles P-C4'-P energy: -50.444
tors. eta vs tors. theta energy: -78.387
Dist. restrs. and SS energy: 1.721 (S_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: -1043.482624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.482624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.889015 (E_RNA)
where:
Base-Base interactions energy: -742.297
where: short stacking energy: -296.615
Base-Backbone interact. energy: -0.499
local terms energy: -302.092650
where:
bonds (distance) C4'-P energy: -48.801
bonds (distance) P-C4' energy: -54.006
flat angles C4'-P-C4' energy: -68.555
flat angles P-C4'-P energy: -49.248
tors. eta vs tors. theta energy: -81.483
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: 9, replica: 3
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -949.265452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.265452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.783663 (E_RNA)
where:
Base-Base interactions energy: -682.674
where: short stacking energy: -287.240
Base-Backbone interact. energy: -1.497
local terms energy: -267.612815
where:
bonds (distance) C4'-P energy: -53.195
bonds (distance) P-C4' energy: -56.096
flat angles C4'-P-C4' energy: -54.416
flat angles P-C4'-P energy: -35.049
tors. eta vs tors. theta energy: -68.857
Dist. restrs. and SS energy: 2.518 (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: 2
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -924.143593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.143593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.964945 (E_RNA)
where:
Base-Base interactions energy: -647.279
where: short stacking energy: -268.641
Base-Backbone interact. energy: 0.154
local terms energy: -280.839654
where:
bonds (distance) C4'-P energy: -46.189
bonds (distance) P-C4' energy: -63.102
flat angles C4'-P-C4' energy: -67.977
flat angles P-C4'-P energy: -34.539
tors. eta vs tors. theta energy: -69.032
Dist. restrs. and SS energy: 3.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -1338.271381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1338.271381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1339.148913 (E_RNA)
where:
Base-Base interactions energy: -943.436
where: short stacking energy: -387.129
Base-Backbone interact. energy: 0.156
local terms energy: -395.869024
where:
bonds (distance) C4'-P energy: -67.864
bonds (distance) P-C4' energy: -71.577
flat angles C4'-P-C4' energy: -80.903
flat angles P-C4'-P energy: -59.633
tors. eta vs tors. theta energy: -115.893
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: 2, replica: 8
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -1275.592191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.592191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.997552 (E_RNA)
where:
Base-Base interactions energy: -899.574
where: short stacking energy: -380.735
Base-Backbone interact. energy: 0.431
local terms energy: -376.854830
where:
bonds (distance) C4'-P energy: -59.771
bonds (distance) P-C4' energy: -59.357
flat angles C4'-P-C4' energy: -81.776
flat angles P-C4'-P energy: -63.072
tors. eta vs tors. theta energy: -112.879
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -1275.635310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.635310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.363749 (E_RNA)
where:
Base-Base interactions energy: -930.854
where: short stacking energy: -366.762
Base-Backbone interact. energy: -2.643
local terms energy: -343.866595
where:
bonds (distance) C4'-P energy: -49.143
bonds (distance) P-C4' energy: -65.036
flat angles C4'-P-C4' energy: -78.890
flat angles P-C4'-P energy: -51.101
tors. eta vs tors. theta energy: -99.697
Dist. restrs. and SS energy: 1.728 (S_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: 426
Temperature: 1.050000
Total energy: -1186.492214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.492214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.236969 (E_RNA)
where:
Base-Base interactions energy: -841.960
where: short stacking energy: -340.286
Base-Backbone interact. energy: 0.234
local terms energy: -345.510287
where:
bonds (distance) C4'-P energy: -65.947
bonds (distance) P-C4' energy: -59.005
flat angles C4'-P-C4' energy: -72.213
flat angles P-C4'-P energy: -50.816
tors. eta vs tors. theta energy: -97.529
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: 1
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -1139.495416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.495416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.529751 (E_RNA)
where:
Base-Base interactions energy: -809.205
where: short stacking energy: -340.617
Base-Backbone interact. energy: 3.468
local terms energy: -334.792891
where:
bonds (distance) C4'-P energy: -59.798
bonds (distance) P-C4' energy: -56.890
flat angles C4'-P-C4' energy: -73.662
flat angles P-C4'-P energy: -49.488
tors. eta vs tors. theta energy: -94.956
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: 6, replica: 6
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -1099.148340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.148340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.043081 (E_RNA)
where:
Base-Base interactions energy: -777.847
where: short stacking energy: -321.251
Base-Backbone interact. energy: -0.822
local terms energy: -321.374123
where:
bonds (distance) C4'-P energy: -45.515
bonds (distance) P-C4' energy: -68.844
flat angles C4'-P-C4' energy: -61.037
flat angles P-C4'-P energy: -51.185
tors. eta vs tors. theta energy: -94.794
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: 7, replica: 5
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -1052.914115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.914115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.567555 (E_RNA)
where:
Base-Base interactions energy: -731.974
where: short stacking energy: -300.587
Base-Backbone interact. energy: 0.382
local terms energy: -322.976012
where:
bonds (distance) C4'-P energy: -69.024
bonds (distance) P-C4' energy: -54.218
flat angles C4'-P-C4' energy: -67.380
flat angles P-C4'-P energy: -54.891
tors. eta vs tors. theta energy: -77.463
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: 8, replica: 4
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -1050.699794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.699794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.301370 (E_RNA)
where:
Base-Base interactions energy: -760.532
where: short stacking energy: -301.524
Base-Backbone interact. energy: 2.372
local terms energy: -293.140787
where:
bonds (distance) C4'-P energy: -57.093
bonds (distance) P-C4' energy: -39.775
flat angles C4'-P-C4' energy: -64.819
flat angles P-C4'-P energy: -49.177
tors. eta vs tors. theta energy: -82.277
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -983.600516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.600516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.351096 (E_RNA)
where:
Base-Base interactions energy: -675.020
where: short stacking energy: -266.845
Base-Backbone interact. energy: -1.479
local terms energy: -308.852186
where:
bonds (distance) C4'-P energy: -60.207
bonds (distance) P-C4' energy: -67.138
flat angles C4'-P-C4' energy: -62.275
flat angles P-C4'-P energy: -49.343
tors. eta vs tors. theta energy: -69.889
Dist. restrs. and SS energy: 1.751 (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: 3
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -927.073806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.073806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.000152 (E_RNA)
where:
Base-Base interactions energy: -681.888
where: short stacking energy: -275.274
Base-Backbone interact. energy: -1.155
local terms energy: -246.957111
where:
bonds (distance) C4'-P energy: -49.477
bonds (distance) P-C4' energy: -54.003
flat angles C4'-P-C4' energy: -44.711
flat angles P-C4'-P energy: -37.626
tors. eta vs tors. theta energy: -61.141
Dist. restrs. and SS energy: 2.926 (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: 9
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -1358.761558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1358.761558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1360.023538 (E_RNA)
where:
Base-Base interactions energy: -969.754
where: short stacking energy: -404.795
Base-Backbone interact. energy: -3.172
local terms energy: -387.097250
where:
bonds (distance) C4'-P energy: -69.933
bonds (distance) P-C4' energy: -69.368
flat angles C4'-P-C4' energy: -77.009
flat angles P-C4'-P energy: -53.630
tors. eta vs tors. theta energy: -117.157
Dist. restrs. and SS energy: 1.262 (S_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: 427
Temperature: 0.950000
Total energy: -1301.343630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.343630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1301.571089 (E_RNA)
where:
Base-Base interactions energy: -921.136
where: short stacking energy: -376.013
Base-Backbone interact. energy: -1.938
local terms energy: -378.497153
where:
bonds (distance) C4'-P energy: -68.951
bonds (distance) P-C4' energy: -75.013
flat angles C4'-P-C4' energy: -76.053
flat angles P-C4'-P energy: -50.811
tors. eta vs tors. theta energy: -107.670
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: 3, replica: 8
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -1237.006850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.006850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.632409 (E_RNA)
where:
Base-Base interactions energy: -874.151
where: short stacking energy: -355.381
Base-Backbone interact. energy: 0.082
local terms energy: -363.563850
where:
bonds (distance) C4'-P energy: -65.306
bonds (distance) P-C4' energy: -69.495
flat angles C4'-P-C4' energy: -80.830
flat angles P-C4'-P energy: -40.491
tors. eta vs tors. theta energy: -107.442
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: 4, replica: 1
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -1158.441725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.441725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.011011 (E_RNA)
where:
Base-Base interactions energy: -811.103
where: short stacking energy: -337.179
Base-Backbone interact. energy: -0.160
local terms energy: -347.748391
where:
bonds (distance) C4'-P energy: -68.600
bonds (distance) P-C4' energy: -63.456
flat angles C4'-P-C4' energy: -70.463
flat angles P-C4'-P energy: -51.305
tors. eta vs tors. theta energy: -93.924
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -1163.651455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.651455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.062192 (E_RNA)
where:
Base-Base interactions energy: -804.668
where: short stacking energy: -334.195
Base-Backbone interact. energy: -1.231
local terms energy: -359.162807
where:
bonds (distance) C4'-P energy: -65.471
bonds (distance) P-C4' energy: -66.113
flat angles C4'-P-C4' energy: -72.006
flat angles P-C4'-P energy: -55.844
tors. eta vs tors. theta energy: -99.729
Dist. restrs. and SS energy: 1.411 (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: 6
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -1102.973413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.973413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.686304 (E_RNA)
where:
Base-Base interactions energy: -759.874
where: short stacking energy: -318.531
Base-Backbone interact. energy: -0.925
local terms energy: -342.887922
where:
bonds (distance) C4'-P energy: -50.719
bonds (distance) P-C4' energy: -64.403
flat angles C4'-P-C4' energy: -79.949
flat angles P-C4'-P energy: -55.003
tors. eta vs tors. theta energy: -92.814
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: 5
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -1045.779975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.779975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.097061 (E_RNA)
where:
Base-Base interactions energy: -739.647
where: short stacking energy: -300.744
Base-Backbone interact. energy: 0.680
local terms energy: -308.130376
where:
bonds (distance) C4'-P energy: -58.089
bonds (distance) P-C4' energy: -65.294
flat angles C4'-P-C4' energy: -64.379
flat angles P-C4'-P energy: -39.628
tors. eta vs tors. theta energy: -80.740
Dist. restrs. and SS energy: 1.317 (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: 4
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -1048.278259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.278259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.301828 (E_RNA)
where:
Base-Base interactions energy: -746.977
where: short stacking energy: -306.773
Base-Backbone interact. energy: -0.943
local terms energy: -301.382038
where:
bonds (distance) C4'-P energy: -58.504
bonds (distance) P-C4' energy: -55.663
flat angles C4'-P-C4' energy: -63.295
flat angles P-C4'-P energy: -43.735
tors. eta vs tors. theta energy: -80.185
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: 2
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -988.012771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.012771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.035650 (E_RNA)
where:
Base-Base interactions energy: -704.185
where: short stacking energy: -280.982
Base-Backbone interact. energy: 0.260
local terms energy: -286.109748
where:
bonds (distance) C4'-P energy: -54.053
bonds (distance) P-C4' energy: -64.735
flat angles C4'-P-C4' energy: -62.199
flat angles P-C4'-P energy: -37.515
tors. eta vs tors. theta energy: -67.608
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -963.338012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.338012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.680867 (E_RNA)
where:
Base-Base interactions energy: -674.329
where: short stacking energy: -263.677
Base-Backbone interact. energy: -0.997
local terms energy: -289.354622
where:
bonds (distance) C4'-P energy: -64.311
bonds (distance) P-C4' energy: -58.350
flat angles C4'-P-C4' energy: -54.859
flat angles P-C4'-P energy: -39.279
tors. eta vs tors. theta energy: -72.555
Dist. restrs. and SS energy: 1.343 (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: 9
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1353.061857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.061857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.077762 (E_RNA)
where:
Base-Base interactions energy: -962.542
where: short stacking energy: -402.148
Base-Backbone interact. energy: -2.012
local terms energy: -389.523200
where:
bonds (distance) C4'-P energy: -62.688
bonds (distance) P-C4' energy: -68.617
flat angles C4'-P-C4' energy: -76.325
flat angles P-C4'-P energy: -61.694
tors. eta vs tors. theta energy: -120.199
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -1301.711460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.711460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.323840 (E_RNA)
where:
Base-Base interactions energy: -936.871
where: short stacking energy: -365.596
Base-Backbone interact. energy: -2.496
local terms energy: -362.956385
where:
bonds (distance) C4'-P energy: -61.919
bonds (distance) P-C4' energy: -70.422
flat angles C4'-P-C4' energy: -74.065
flat angles P-C4'-P energy: -55.094
tors. eta vs tors. theta energy: -101.457
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: 3, replica: 8
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -1238.461543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.461543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.744272 (E_RNA)
where:
Base-Base interactions energy: -882.488
where: short stacking energy: -381.548
Base-Backbone interact. energy: -1.201
local terms energy: -356.056176
where:
bonds (distance) C4'-P energy: -63.711
bonds (distance) P-C4' energy: -55.246
flat angles C4'-P-C4' energy: -78.165
flat angles P-C4'-P energy: -52.961
tors. eta vs tors. theta energy: -105.973
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: 1
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -1160.495679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.495679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.028388 (E_RNA)
where:
Base-Base interactions energy: -816.023
where: short stacking energy: -336.670
Base-Backbone interact. energy: -0.729
local terms energy: -344.276681
where:
bonds (distance) C4'-P energy: -62.982
bonds (distance) P-C4' energy: -66.136
flat angles C4'-P-C4' energy: -64.473
flat angles P-C4'-P energy: -57.461
tors. eta vs tors. theta energy: -93.224
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: 7
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -1180.599827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.599827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.455725 (E_RNA)
where:
Base-Base interactions energy: -853.723
where: short stacking energy: -347.447
Base-Backbone interact. energy: -2.252
local terms energy: -326.481069
where:
bonds (distance) C4'-P energy: -58.410
bonds (distance) P-C4' energy: -60.574
flat angles C4'-P-C4' energy: -73.232
flat angles P-C4'-P energy: -42.563
tors. eta vs tors. theta energy: -91.702
Dist. restrs. and SS energy: 1.856 (S_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: 428
Temperature: 1.150000
Total energy: -1091.131992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.131992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.063811 (E_RNA)
where:
Base-Base interactions energy: -769.617
where: short stacking energy: -321.898
Base-Backbone interact. energy: -0.767
local terms energy: -321.679161
where:
bonds (distance) C4'-P energy: -48.353
bonds (distance) P-C4' energy: -69.398
flat angles C4'-P-C4' energy: -70.058
flat angles P-C4'-P energy: -44.750
tors. eta vs tors. theta energy: -89.121
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: 4
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -1086.387658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.387658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.680356 (E_RNA)
where:
Base-Base interactions energy: -763.232
where: short stacking energy: -317.724
Base-Backbone interact. energy: -0.303
local terms energy: -324.145674
where:
bonds (distance) C4'-P energy: -55.199
bonds (distance) P-C4' energy: -60.002
flat angles C4'-P-C4' energy: -70.393
flat angles P-C4'-P energy: -54.165
tors. eta vs tors. theta energy: -84.387
Dist. restrs. and SS energy: 1.293 (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: 5
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -1021.946279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.946279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.427754 (E_RNA)
where:
Base-Base interactions energy: -723.851
where: short stacking energy: -288.335
Base-Backbone interact. energy: -1.758
local terms energy: -297.819224
where:
bonds (distance) C4'-P energy: -56.869
bonds (distance) P-C4' energy: -53.892
flat angles C4'-P-C4' energy: -67.733
flat angles P-C4'-P energy: -35.870
tors. eta vs tors. theta energy: -83.455
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -962.411339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.411339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.252801 (E_RNA)
where:
Base-Base interactions energy: -677.106
where: short stacking energy: -280.630
Base-Backbone interact. energy: -2.251
local terms energy: -285.895994
where:
bonds (distance) C4'-P energy: -51.720
bonds (distance) P-C4' energy: -53.539
flat angles C4'-P-C4' energy: -68.651
flat angles P-C4'-P energy: -39.271
tors. eta vs tors. theta energy: -72.715
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -978.341202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.341202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.535093 (E_RNA)
where:
Base-Base interactions energy: -706.823
where: short stacking energy: -279.171
Base-Backbone interact. energy: 3.054
local terms energy: -275.765872
where:
bonds (distance) C4'-P energy: -59.629
bonds (distance) P-C4' energy: -53.910
flat angles C4'-P-C4' energy: -54.945
flat angles P-C4'-P energy: -27.841
tors. eta vs tors. theta energy: -79.441
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: 1, replica: 9
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -1355.191548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.191548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.160649 (E_RNA)
where:
Base-Base interactions energy: -961.240
where: short stacking energy: -396.902
Base-Backbone interact. energy: -1.671
local terms energy: -393.249004
where:
bonds (distance) C4'-P energy: -72.620
bonds (distance) P-C4' energy: -63.518
flat angles C4'-P-C4' energy: -82.102
flat angles P-C4'-P energy: -55.823
tors. eta vs tors. theta energy: -119.185
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: 2, replica: 10
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -1312.633155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1312.633155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.025976 (E_RNA)
where:
Base-Base interactions energy: -921.345
where: short stacking energy: -385.256
Base-Backbone interact. energy: -3.198
local terms energy: -388.482792
where:
bonds (distance) C4'-P energy: -72.180
bonds (distance) P-C4' energy: -65.721
flat angles C4'-P-C4' energy: -81.541
flat angles P-C4'-P energy: -58.002
tors. eta vs tors. theta energy: -111.039
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: 8
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -1250.865660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.865660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.278677 (E_RNA)
where:
Base-Base interactions energy: -886.557
where: short stacking energy: -366.878
Base-Backbone interact. energy: -0.772
local terms energy: -364.949923
where:
bonds (distance) C4'-P energy: -67.883
bonds (distance) P-C4' energy: -72.816
flat angles C4'-P-C4' energy: -65.382
flat angles P-C4'-P energy: -52.221
tors. eta vs tors. theta energy: -106.648
Dist. restrs. and SS energy: 1.413 (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: 7
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -1209.434692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.434692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.463057 (E_RNA)
where:
Base-Base interactions energy: -869.896
where: short stacking energy: -354.786
Base-Backbone interact. energy: -2.281
local terms energy: -338.286111
where:
bonds (distance) C4'-P energy: -52.599
bonds (distance) P-C4' energy: -69.497
flat angles C4'-P-C4' energy: -75.434
flat angles P-C4'-P energy: -47.725
tors. eta vs tors. theta energy: -93.031
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: 5, replica: 1
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -1159.751811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.751811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.990909 (E_RNA)
where:
Base-Base interactions energy: -826.382
where: short stacking energy: -348.355
Base-Backbone interact. energy: -0.972
local terms energy: -333.636840
where:
bonds (distance) C4'-P energy: -54.621
bonds (distance) P-C4' energy: -62.008
flat angles C4'-P-C4' energy: -73.191
flat angles P-C4'-P energy: -40.428
tors. eta vs tors. theta energy: -103.388
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: 4
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -1102.980268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.980268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.654244 (E_RNA)
where:
Base-Base interactions energy: -760.492
where: short stacking energy: -326.554
Base-Backbone interact. energy: -0.796
local terms energy: -342.366547
where:
bonds (distance) C4'-P energy: -61.647
bonds (distance) P-C4' energy: -60.443
flat angles C4'-P-C4' energy: -75.553
flat angles P-C4'-P energy: -49.127
tors. eta vs tors. theta energy: -95.598
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: 7, replica: 6
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -1066.290168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.290168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.100556 (E_RNA)
where:
Base-Base interactions energy: -760.973
where: short stacking energy: -318.857
Base-Backbone interact. energy: -1.514
local terms energy: -305.612931
where:
bonds (distance) C4'-P energy: -55.815
bonds (distance) P-C4' energy: -57.656
flat angles C4'-P-C4' energy: -60.088
flat angles P-C4'-P energy: -48.970
tors. eta vs tors. theta energy: -83.084
Dist. restrs. and SS energy: 1.810 (S_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: 429
Temperature: 1.250000
Total energy: -1044.290462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.290462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.082381 (E_RNA)
where:
Base-Base interactions energy: -731.955
where: short stacking energy: -291.053
Base-Backbone interact. energy: -0.543
local terms energy: -312.584304
where:
bonds (distance) C4'-P energy: -53.423
bonds (distance) P-C4' energy: -74.694
flat angles C4'-P-C4' energy: -58.291
flat angles P-C4'-P energy: -46.367
tors. eta vs tors. theta energy: -79.809
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: 3
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -989.832132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.832132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.248952 (E_RNA)
where:
Base-Base interactions energy: -704.096
where: short stacking energy: -283.733
Base-Backbone interact. energy: 4.297
local terms energy: -291.449909
where:
bonds (distance) C4'-P energy: -59.103
bonds (distance) P-C4' energy: -63.104
flat angles C4'-P-C4' energy: -59.772
flat angles P-C4'-P energy: -37.329
tors. eta vs tors. theta energy: -72.142
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -965.768585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.768585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.460178 (E_RNA)
where:
Base-Base interactions energy: -681.362
where: short stacking energy: -276.147
Base-Backbone interact. energy: 1.096
local terms energy: -287.193856
where:
bonds (distance) C4'-P energy: -59.565
bonds (distance) P-C4' energy: -49.167
flat angles C4'-P-C4' energy: -62.826
flat angles P-C4'-P energy: -38.603
tors. eta vs tors. theta energy: -77.034
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1313.408819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1313.408819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1313.908696 (E_RNA)
where:
Base-Base interactions energy: -949.878
where: short stacking energy: -378.581
Base-Backbone interact. energy: -1.575
local terms energy: -362.455271
where:
bonds (distance) C4'-P energy: -65.983
bonds (distance) P-C4' energy: -68.845
flat angles C4'-P-C4' energy: -69.474
flat angles P-C4'-P energy: -54.886
tors. eta vs tors. theta energy: -103.267
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: 9
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -1320.213380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.213380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.805857 (E_RNA)
where:
Base-Base interactions energy: -936.320
where: short stacking energy: -383.906
Base-Backbone interact. energy: -1.306
local terms energy: -383.179588
where:
bonds (distance) C4'-P energy: -64.808
bonds (distance) P-C4' energy: -63.992
flat angles C4'-P-C4' energy: -82.984
flat angles P-C4'-P energy: -54.586
tors. eta vs tors. theta energy: -116.811
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: 3, replica: 8
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -1247.871686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.871686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.849069 (E_RNA)
where:
Base-Base interactions energy: -891.035
where: short stacking energy: -369.804
Base-Backbone interact. energy: -1.002
local terms energy: -356.811485
where:
bonds (distance) C4'-P energy: -65.812
bonds (distance) P-C4' energy: -63.549
flat angles C4'-P-C4' energy: -66.107
flat angles P-C4'-P energy: -53.935
tors. eta vs tors. theta energy: -107.408
Dist. restrs. and SS energy: 0.977 (S_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: 430
Temperature: 1.050000
Total energy: -1181.323250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.323250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.892241 (E_RNA)
where:
Base-Base interactions energy: -847.015
where: short stacking energy: -346.754
Base-Backbone interact. energy: -0.053
local terms energy: -334.824158
where:
bonds (distance) C4'-P energy: -57.895
bonds (distance) P-C4' energy: -69.691
flat angles C4'-P-C4' energy: -68.452
flat angles P-C4'-P energy: -46.064
tors. eta vs tors. theta energy: -92.723
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -1189.845311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.845311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.856162 (E_RNA)
where:
Base-Base interactions energy: -845.792
where: short stacking energy: -357.906
Base-Backbone interact. energy: -0.188
local terms energy: -344.876494
where:
bonds (distance) C4'-P energy: -61.166
bonds (distance) P-C4' energy: -61.344
flat angles C4'-P-C4' energy: -70.549
flat angles P-C4'-P energy: -46.764
tors. eta vs tors. theta energy: -105.054
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -1089.414607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.414607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.899351 (E_RNA)
where:
Base-Base interactions energy: -755.890
where: short stacking energy: -334.947
Base-Backbone interact. energy: -0.345
local terms energy: -334.664408
where:
bonds (distance) C4'-P energy: -64.976
bonds (distance) P-C4' energy: -56.432
flat angles C4'-P-C4' energy: -75.767
flat angles P-C4'-P energy: -49.058
tors. eta vs tors. theta energy: -88.432
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: 7, replica: 5
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -1082.084560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.084560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.263600 (E_RNA)
where:
Base-Base interactions energy: -744.991
where: short stacking energy: -315.614
Base-Backbone interact. energy: -1.324
local terms energy: -336.948266
where:
bonds (distance) C4'-P energy: -59.658
bonds (distance) P-C4' energy: -63.150
flat angles C4'-P-C4' energy: -72.019
flat angles P-C4'-P energy: -56.372
tors. eta vs tors. theta energy: -85.750
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -1038.016494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.016494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.649035 (E_RNA)
where:
Base-Base interactions energy: -745.190
where: short stacking energy: -298.823
Base-Backbone interact. energy: 1.346
local terms energy: -295.805199
where:
bonds (distance) C4'-P energy: -56.093
bonds (distance) P-C4' energy: -55.506
flat angles C4'-P-C4' energy: -55.233
flat angles P-C4'-P energy: -45.965
tors. eta vs tors. theta energy: -83.009
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: 9, replica: 3
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -1001.394791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.394791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.624646 (E_RNA)
where:
Base-Base interactions energy: -702.048
where: short stacking energy: -284.211
Base-Backbone interact. energy: 3.844
local terms energy: -305.420090
where:
bonds (distance) C4'-P energy: -53.128
bonds (distance) P-C4' energy: -72.407
flat angles C4'-P-C4' energy: -69.849
flat angles P-C4'-P energy: -36.439
tors. eta vs tors. theta energy: -73.598
Dist. restrs. and SS energy: 2.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -923.513059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.513059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.494734 (E_RNA)
where:
Base-Base interactions energy: -667.789
where: short stacking energy: -274.995
Base-Backbone interact. energy: 2.536
local terms energy: -263.241033
where:
bonds (distance) C4'-P energy: -44.472
bonds (distance) P-C4' energy: -55.750
flat angles C4'-P-C4' energy: -63.217
flat angles P-C4'-P energy: -37.900
tors. eta vs tors. theta energy: -61.902
Dist. restrs. and SS energy: 4.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1353.276021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.276021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.482975 (E_RNA)
where:
Base-Base interactions energy: -970.689
where: short stacking energy: -394.437
Base-Backbone interact. energy: -2.961
local terms energy: -379.832452
where:
bonds (distance) C4'-P energy: -63.865
bonds (distance) P-C4' energy: -63.544
flat angles C4'-P-C4' energy: -79.320
flat angles P-C4'-P energy: -57.605
tors. eta vs tors. theta energy: -115.498
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -1331.002376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.002376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1331.416829 (E_RNA)
where:
Base-Base interactions energy: -953.765
where: short stacking energy: -396.473
Base-Backbone interact. energy: 0.687
local terms energy: -378.339215
where:
bonds (distance) C4'-P energy: -60.278
bonds (distance) P-C4' energy: -68.173
flat angles C4'-P-C4' energy: -77.669
flat angles P-C4'-P energy: -50.254
tors. eta vs tors. theta energy: -121.966
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: 8
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -1222.812209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.812209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.823962 (E_RNA)
where:
Base-Base interactions energy: -845.646
where: short stacking energy: -355.524
Base-Backbone interact. energy: 0.459
local terms energy: -378.637111
where:
bonds (distance) C4'-P energy: -64.209
bonds (distance) P-C4' energy: -69.642
flat angles C4'-P-C4' energy: -78.184
flat angles P-C4'-P energy: -53.538
tors. eta vs tors. theta energy: -113.063
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: 4, replica: 1
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -1168.094727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.094727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.913185 (E_RNA)
where:
Base-Base interactions energy: -812.910
where: short stacking energy: -348.102
Base-Backbone interact. energy: -0.046
local terms energy: -356.957206
where:
bonds (distance) C4'-P energy: -59.082
bonds (distance) P-C4' energy: -68.415
flat angles C4'-P-C4' energy: -74.892
flat angles P-C4'-P energy: -50.318
tors. eta vs tors. theta energy: -104.251
Dist. restrs. and SS energy: 1.818 (S_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: 431
Temperature: 1.100000
Total energy: -1175.633466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.633466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.065394 (E_RNA)
where:
Base-Base interactions energy: -841.856
where: short stacking energy: -341.493
Base-Backbone interact. energy: -1.065
local terms energy: -334.144685
where:
bonds (distance) C4'-P energy: -61.526
bonds (distance) P-C4' energy: -63.916
flat angles C4'-P-C4' energy: -69.326
flat angles P-C4'-P energy: -51.185
tors. eta vs tors. theta energy: -88.192
Dist. restrs. and SS energy: 1.432 (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: 5
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -1101.910083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.910083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.681215 (E_RNA)
where:
Base-Base interactions energy: -769.221
where: short stacking energy: -319.411
Base-Backbone interact. energy: -1.075
local terms energy: -332.384369
where:
bonds (distance) C4'-P energy: -57.700
bonds (distance) P-C4' energy: -55.650
flat angles C4'-P-C4' energy: -75.874
flat angles P-C4'-P energy: -45.930
tors. eta vs tors. theta energy: -97.231
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: 431
Temperature: 1.200000
Total energy: -1066.743120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.743120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.590218 (E_RNA)
where:
Base-Base interactions energy: -764.103
where: short stacking energy: -329.849
Base-Backbone interact. energy: -0.125
local terms energy: -304.363021
where:
bonds (distance) C4'-P energy: -53.762
bonds (distance) P-C4' energy: -54.932
flat angles C4'-P-C4' energy: -65.589
flat angles P-C4'-P energy: -43.538
tors. eta vs tors. theta energy: -86.542
Dist. restrs. and SS energy: 1.847 (S_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: 431
Temperature: 1.250000
Total energy: -1003.971554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.971554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.314308 (E_RNA)
where:
Base-Base interactions energy: -721.813
where: short stacking energy: -306.533
Base-Backbone interact. energy: 2.064
local terms energy: -287.565689
where:
bonds (distance) C4'-P energy: -50.465
bonds (distance) P-C4' energy: -59.474
flat angles C4'-P-C4' energy: -63.263
flat angles P-C4'-P energy: -35.215
tors. eta vs tors. theta energy: -79.148
Dist. restrs. and SS energy: 3.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -1038.530757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.530757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.252116 (E_RNA)
where:
Base-Base interactions energy: -739.849
where: short stacking energy: -294.071
Base-Backbone interact. energy: -0.557
local terms energy: -299.845971
where:
bonds (distance) C4'-P energy: -53.929
bonds (distance) P-C4' energy: -55.125
flat angles C4'-P-C4' energy: -76.690
flat angles P-C4'-P energy: -39.105
tors. eta vs tors. theta energy: -74.997
Dist. restrs. and SS energy: 1.721 (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: 2
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -933.784735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.784735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.210740 (E_RNA)
where:
Base-Base interactions energy: -648.843
where: short stacking energy: -268.508
Base-Backbone interact. energy: 0.054
local terms energy: -290.420864
where:
bonds (distance) C4'-P energy: -52.512
bonds (distance) P-C4' energy: -65.490
flat angles C4'-P-C4' energy: -53.440
flat angles P-C4'-P energy: -49.062
tors. eta vs tors. theta energy: -69.917
Dist. restrs. and SS energy: 5.426 (S_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: 432
Temperature: 0.900000
Total energy: -1349.218503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1349.218503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.103132 (E_RNA)
where:
Base-Base interactions energy: -962.652
where: short stacking energy: -398.330
Base-Backbone interact. energy: -2.788
local terms energy: -384.663127
where:
bonds (distance) C4'-P energy: -75.569
bonds (distance) P-C4' energy: -67.377
flat angles C4'-P-C4' energy: -73.526
flat angles P-C4'-P energy: -55.120
tors. eta vs tors. theta energy: -113.071
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: 2, replica: 9
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -1325.736785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.736785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.707390 (E_RNA)
where:
Base-Base interactions energy: -963.204
where: short stacking energy: -394.150
Base-Backbone interact. energy: -1.182
local terms energy: -362.507939
where:
bonds (distance) C4'-P energy: -52.712
bonds (distance) P-C4' energy: -62.367
flat angles C4'-P-C4' energy: -81.295
flat angles P-C4'-P energy: -50.044
tors. eta vs tors. theta energy: -116.089
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -1207.266335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.266335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.100944 (E_RNA)
where:
Base-Base interactions energy: -849.853
where: short stacking energy: -360.388
Base-Backbone interact. energy: 2.768
local terms energy: -361.329056
where:
bonds (distance) C4'-P energy: -62.279
bonds (distance) P-C4' energy: -69.653
flat angles C4'-P-C4' energy: -73.877
flat angles P-C4'-P energy: -56.396
tors. eta vs tors. theta energy: -99.124
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -1174.799492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.799492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.338163 (E_RNA)
where:
Base-Base interactions energy: -842.017
where: short stacking energy: -339.769
Base-Backbone interact. energy: -0.868
local terms energy: -332.452717
where:
bonds (distance) C4'-P energy: -63.570
bonds (distance) P-C4' energy: -75.166
flat angles C4'-P-C4' energy: -57.954
flat angles P-C4'-P energy: -42.675
tors. eta vs tors. theta energy: -93.088
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: 5, replica: 7
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -1166.071190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.071190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.102271 (E_RNA)
where:
Base-Base interactions energy: -832.887
where: short stacking energy: -341.548
Base-Backbone interact. energy: -2.295
local terms energy: -332.920234
where:
bonds (distance) C4'-P energy: -61.290
bonds (distance) P-C4' energy: -61.643
flat angles C4'-P-C4' energy: -71.978
flat angles P-C4'-P energy: -46.457
tors. eta vs tors. theta energy: -91.551
Dist. restrs. and SS energy: 2.031 (S_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: 432
Temperature: 1.150000
Total energy: -1099.301983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.301983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.441070 (E_RNA)
where:
Base-Base interactions energy: -751.478
where: short stacking energy: -311.537
Base-Backbone interact. energy: -1.039
local terms energy: -347.923466
where:
bonds (distance) C4'-P energy: -71.136
bonds (distance) P-C4' energy: -64.081
flat angles C4'-P-C4' energy: -76.026
flat angles P-C4'-P energy: -45.178
tors. eta vs tors. theta energy: -91.501
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -1059.844751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.844751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.472288 (E_RNA)
where:
Base-Base interactions energy: -756.950
where: short stacking energy: -306.370
Base-Backbone interact. energy: -0.944
local terms energy: -302.578880
where:
bonds (distance) C4'-P energy: -50.076
bonds (distance) P-C4' energy: -57.105
flat angles C4'-P-C4' energy: -66.412
flat angles P-C4'-P energy: -41.496
tors. eta vs tors. theta energy: -87.490
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: 8, replica: 3
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -1028.260473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.260473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.842078 (E_RNA)
where:
Base-Base interactions energy: -718.127
where: short stacking energy: -298.206
Base-Backbone interact. energy: -0.465
local terms energy: -311.250185
where:
bonds (distance) C4'-P energy: -45.946
bonds (distance) P-C4' energy: -65.934
flat angles C4'-P-C4' energy: -67.866
flat angles P-C4'-P energy: -45.560
tors. eta vs tors. theta energy: -85.944
Dist. restrs. and SS energy: 1.582 (S_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: 432
Temperature: 1.300000
Total energy: -1024.369997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.369997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.119352 (E_RNA)
where:
Base-Base interactions energy: -752.480
where: short stacking energy: -298.583
Base-Backbone interact. energy: -1.152
local terms energy: -271.487176
where:
bonds (distance) C4'-P energy: -46.791
bonds (distance) P-C4' energy: -57.200
flat angles C4'-P-C4' energy: -63.543
flat angles P-C4'-P energy: -28.802
tors. eta vs tors. theta energy: -75.151
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -910.525481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.525481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.903181 (E_RNA)
where:
Base-Base interactions energy: -668.091
where: short stacking energy: -256.237
Base-Backbone interact. energy: -0.142
local terms energy: -250.669692
where:
bonds (distance) C4'-P energy: -39.376
bonds (distance) P-C4' energy: -58.886
flat angles C4'-P-C4' energy: -55.061
flat angles P-C4'-P energy: -32.201
tors. eta vs tors. theta energy: -65.147
Dist. restrs. and SS energy: 8.378 (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: 10
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -1326.205856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1326.205856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.349061 (E_RNA)
where:
Base-Base interactions energy: -945.174
where: short stacking energy: -383.983
Base-Backbone interact. energy: -3.662
local terms energy: -378.512415
where:
bonds (distance) C4'-P energy: -64.843
bonds (distance) P-C4' energy: -77.996
flat angles C4'-P-C4' energy: -75.068
flat angles P-C4'-P energy: -50.016
tors. eta vs tors. theta energy: -110.590
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: 2, replica: 9
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -1315.079196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1315.079196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1315.845633 (E_RNA)
where:
Base-Base interactions energy: -948.696
where: short stacking energy: -385.443
Base-Backbone interact. energy: -1.115
local terms energy: -366.034621
where:
bonds (distance) C4'-P energy: -60.444
bonds (distance) P-C4' energy: -65.631
flat angles C4'-P-C4' energy: -74.222
flat angles P-C4'-P energy: -53.421
tors. eta vs tors. theta energy: -112.317
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: 3, replica: 8
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -1207.585243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.585243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.750720 (E_RNA)
where:
Base-Base interactions energy: -850.565
where: short stacking energy: -363.902
Base-Backbone interact. energy: -0.153
local terms energy: -358.033602
where:
bonds (distance) C4'-P energy: -66.931
bonds (distance) P-C4' energy: -62.489
flat angles C4'-P-C4' energy: -77.736
flat angles P-C4'-P energy: -46.125
tors. eta vs tors. theta energy: -104.753
Dist. restrs. and SS energy: 1.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -1214.524153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.524153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.990075 (E_RNA)
where:
Base-Base interactions energy: -871.162
where: short stacking energy: -356.488
Base-Backbone interact. energy: -0.882
local terms energy: -343.945997
where:
bonds (distance) C4'-P energy: -59.169
bonds (distance) P-C4' energy: -61.881
flat angles C4'-P-C4' energy: -75.020
flat angles P-C4'-P energy: -48.771
tors. eta vs tors. theta energy: -99.105
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -1131.892606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.892606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.546972 (E_RNA)
where:
Base-Base interactions energy: -798.027
where: short stacking energy: -329.475
Base-Backbone interact. energy: -1.012
local terms energy: -333.507438
where:
bonds (distance) C4'-P energy: -57.751
bonds (distance) P-C4' energy: -58.744
flat angles C4'-P-C4' energy: -76.047
flat angles P-C4'-P energy: -45.921
tors. eta vs tors. theta energy: -95.043
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -1119.291493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.291493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.220092 (E_RNA)
where:
Base-Base interactions energy: -814.638
where: short stacking energy: -344.063
Base-Backbone interact. energy: -0.478
local terms energy: -306.104635
where:
bonds (distance) C4'-P energy: -43.525
bonds (distance) P-C4' energy: -56.728
flat angles C4'-P-C4' energy: -66.930
flat angles P-C4'-P energy: -46.542
tors. eta vs tors. theta energy: -92.380
Dist. restrs. and SS energy: 1.929 (S_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: 433
Temperature: 1.200000
Total energy: -1044.297526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.297526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.577807 (E_RNA)
where:
Base-Base interactions energy: -754.160
where: short stacking energy: -317.964
Base-Backbone interact. energy: -1.110
local terms energy: -290.307398
where:
bonds (distance) C4'-P energy: -62.852
bonds (distance) P-C4' energy: -52.875
flat angles C4'-P-C4' energy: -64.800
flat angles P-C4'-P energy: -32.740
tors. eta vs tors. theta energy: -77.041
Dist. restrs. and SS energy: 1.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -999.481892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.481892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.020306 (E_RNA)
where:
Base-Base interactions energy: -695.506
where: short stacking energy: -282.384
Base-Backbone interact. energy: 0.337
local terms energy: -307.851426
where:
bonds (distance) C4'-P energy: -56.184
bonds (distance) P-C4' energy: -54.335
flat angles C4'-P-C4' energy: -77.043
flat angles P-C4'-P energy: -40.603
tors. eta vs tors. theta energy: -79.686
Dist. restrs. and SS energy: 3.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -1029.996743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.996743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.017479 (E_RNA)
where:
Base-Base interactions energy: -733.777
where: short stacking energy: -304.165
Base-Backbone interact. energy: -1.057
local terms energy: -296.183299
where:
bonds (distance) C4'-P energy: -57.544
bonds (distance) P-C4' energy: -49.429
flat angles C4'-P-C4' energy: -66.120
flat angles P-C4'-P energy: -43.172
tors. eta vs tors. theta energy: -79.918
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: 10, replica: 2
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -904.979738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.979738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.238780 (E_RNA)
where:
Base-Base interactions energy: -644.102
where: short stacking energy: -268.791
Base-Backbone interact. energy: 1.364
local terms energy: -274.501199
where:
bonds (distance) C4'-P energy: -51.675
bonds (distance) P-C4' energy: -55.223
flat angles C4'-P-C4' energy: -66.223
flat angles P-C4'-P energy: -31.189
tors. eta vs tors. theta energy: -70.191
Dist. restrs. and SS energy: 12.259 (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: 9
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1320.282185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.282185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.409780 (E_RNA)
where:
Base-Base interactions energy: -946.556
where: short stacking energy: -399.220
Base-Backbone interact. energy: -0.898
local terms energy: -373.956413
where:
bonds (distance) C4'-P energy: -66.692
bonds (distance) P-C4' energy: -72.264
flat angles C4'-P-C4' energy: -73.060
flat angles P-C4'-P energy: -56.708
tors. eta vs tors. theta energy: -105.232
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: 2, replica: 10
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -1318.059670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.059670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1318.459813 (E_RNA)
where:
Base-Base interactions energy: -946.955
where: short stacking energy: -381.464
Base-Backbone interact. energy: -0.750
local terms energy: -370.754840
where:
bonds (distance) C4'-P energy: -65.720
bonds (distance) P-C4' energy: -70.575
flat angles C4'-P-C4' energy: -72.570
flat angles P-C4'-P energy: -46.207
tors. eta vs tors. theta energy: -115.683
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: 7
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -1255.163385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.163385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.244723 (E_RNA)
where:
Base-Base interactions energy: -895.196
where: short stacking energy: -358.777
Base-Backbone interact. energy: -1.040
local terms energy: -360.009192
where:
bonds (distance) C4'-P energy: -59.992
bonds (distance) P-C4' energy: -72.180
flat angles C4'-P-C4' energy: -81.693
flat angles P-C4'-P energy: -50.761
tors. eta vs tors. theta energy: -95.384
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -1180.263288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.263288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.232832 (E_RNA)
where:
Base-Base interactions energy: -842.992
where: short stacking energy: -343.777
Base-Backbone interact. energy: -1.062
local terms energy: -337.179415
where:
bonds (distance) C4'-P energy: -56.917
bonds (distance) P-C4' energy: -56.084
flat angles C4'-P-C4' energy: -71.910
flat angles P-C4'-P energy: -50.092
tors. eta vs tors. theta energy: -102.177
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: 5, replica: 1
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -1142.295025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.295025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.694975 (E_RNA)
where:
Base-Base interactions energy: -815.993
where: short stacking energy: -349.272
Base-Backbone interact. energy: 3.654
local terms energy: -331.356203
where:
bonds (distance) C4'-P energy: -63.417
bonds (distance) P-C4' energy: -62.300
flat angles C4'-P-C4' energy: -67.287
flat angles P-C4'-P energy: -49.673
tors. eta vs tors. theta energy: -88.679
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -1126.546890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.546890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.827529 (E_RNA)
where:
Base-Base interactions energy: -780.416
where: short stacking energy: -336.327
Base-Backbone interact. energy: -1.913
local terms energy: -345.499021
where:
bonds (distance) C4'-P energy: -70.742
bonds (distance) P-C4' energy: -55.083
flat angles C4'-P-C4' energy: -74.896
flat angles P-C4'-P energy: -49.976
tors. eta vs tors. theta energy: -94.803
Dist. restrs. and SS energy: 1.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -1087.472830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.472830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.320394 (E_RNA)
where:
Base-Base interactions energy: -779.299
where: short stacking energy: -310.831
Base-Backbone interact. energy: 3.296
local terms energy: -312.316656
where:
bonds (distance) C4'-P energy: -49.341
bonds (distance) P-C4' energy: -60.367
flat angles C4'-P-C4' energy: -71.755
flat angles P-C4'-P energy: -48.040
tors. eta vs tors. theta energy: -82.813
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: 8, replica: 3
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -1014.163043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.163043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.937798 (E_RNA)
where:
Base-Base interactions energy: -709.541
where: short stacking energy: -292.760
Base-Backbone interact. energy: -0.411
local terms energy: -305.985292
where:
bonds (distance) C4'-P energy: -52.992
bonds (distance) P-C4' energy: -55.329
flat angles C4'-P-C4' energy: -73.197
flat angles P-C4'-P energy: -48.746
tors. eta vs tors. theta energy: -75.721
Dist. restrs. and SS energy: 1.775 (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: 434
Temperature: 1.300000
Total energy: -1021.898688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.898688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.060832 (E_RNA)
where:
Base-Base interactions energy: -732.943
where: short stacking energy: -286.478
Base-Backbone interact. energy: 0.372
local terms energy: -290.489287
where:
bonds (distance) C4'-P energy: -48.740
bonds (distance) P-C4' energy: -59.087
flat angles C4'-P-C4' energy: -63.643
flat angles P-C4'-P energy: -33.100
tors. eta vs tors. theta energy: -85.918
Dist. restrs. and SS energy: 1.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -907.606312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.606312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.994897 (E_RNA)
where:
Base-Base interactions energy: -648.273
where: short stacking energy: -248.476
Base-Backbone interact. energy: -0.046
local terms energy: -262.675470
where:
bonds (distance) C4'-P energy: -53.015
bonds (distance) P-C4' energy: -62.297
flat angles C4'-P-C4' energy: -55.574
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -67.772
Dist. restrs. and SS energy: 3.389 (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: 9
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1336.431349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.431349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.943008 (E_RNA)
where:
Base-Base interactions energy: -946.820
where: short stacking energy: -386.375
Base-Backbone interact. energy: 0.922
local terms energy: -391.045174
where:
bonds (distance) C4'-P energy: -75.525
bonds (distance) P-C4' energy: -76.718
flat angles C4'-P-C4' energy: -78.444
flat angles P-C4'-P energy: -51.611
tors. eta vs tors. theta energy: -108.748
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -1334.019023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1334.019023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1334.589814 (E_RNA)
where:
Base-Base interactions energy: -959.715
where: short stacking energy: -389.273
Base-Backbone interact. energy: -0.256
local terms energy: -374.618869
where:
bonds (distance) C4'-P energy: -65.993
bonds (distance) P-C4' energy: -70.109
flat angles C4'-P-C4' energy: -76.761
flat angles P-C4'-P energy: -48.287
tors. eta vs tors. theta energy: -113.470
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: 7
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -1243.659044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.659044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.041596 (E_RNA)
where:
Base-Base interactions energy: -860.539
where: short stacking energy: -363.275
Base-Backbone interact. energy: -0.372
local terms energy: -384.130705
where:
bonds (distance) C4'-P energy: -76.582
bonds (distance) P-C4' energy: -68.970
flat angles C4'-P-C4' energy: -79.851
flat angles P-C4'-P energy: -51.506
tors. eta vs tors. theta energy: -107.221
Dist. restrs. and SS energy: 1.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -1169.719871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.719871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.395561 (E_RNA)
where:
Base-Base interactions energy: -851.447
where: short stacking energy: -356.205
Base-Backbone interact. energy: -0.897
local terms energy: -319.051117
where:
bonds (distance) C4'-P energy: -49.587
bonds (distance) P-C4' energy: -60.769
flat angles C4'-P-C4' energy: -70.065
flat angles P-C4'-P energy: -45.147
tors. eta vs tors. theta energy: -93.483
Dist. restrs. and SS energy: 1.676 (S_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: 435
Temperature: 1.100000
Total energy: -1102.741479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.741479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.449656 (E_RNA)
where:
Base-Base interactions energy: -784.686
where: short stacking energy: -320.300
Base-Backbone interact. energy: 1.338
local terms energy: -320.102009
where:
bonds (distance) C4'-P energy: -52.662
bonds (distance) P-C4' energy: -55.398
flat angles C4'-P-C4' energy: -74.382
flat angles P-C4'-P energy: -55.785
tors. eta vs tors. theta energy: -81.875
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: 6, replica: 4
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -1091.320592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.320592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.160876 (E_RNA)
where:
Base-Base interactions energy: -776.560
where: short stacking energy: -318.771
Base-Backbone interact. energy: -0.374
local terms energy: -315.226524
where:
bonds (distance) C4'-P energy: -57.526
bonds (distance) P-C4' energy: -49.804
flat angles C4'-P-C4' energy: -62.734
flat angles P-C4'-P energy: -56.086
tors. eta vs tors. theta energy: -89.077
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: 7, replica: 5
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -1067.619556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.619556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.664670 (E_RNA)
where:
Base-Base interactions energy: -753.429
where: short stacking energy: -313.491
Base-Backbone interact. energy: -0.693
local terms energy: -314.542410
where:
bonds (distance) C4'-P energy: -63.465
bonds (distance) P-C4' energy: -48.505
flat angles C4'-P-C4' energy: -68.739
flat angles P-C4'-P energy: -52.179
tors. eta vs tors. theta energy: -81.654
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: 8, replica: 6
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -1026.215178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.215178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.617615 (E_RNA)
where:
Base-Base interactions energy: -734.606
where: short stacking energy: -291.890
Base-Backbone interact. energy: -0.920
local terms energy: -292.091458
where:
bonds (distance) C4'-P energy: -42.828
bonds (distance) P-C4' energy: -61.286
flat angles C4'-P-C4' energy: -74.017
flat angles P-C4'-P energy: -34.585
tors. eta vs tors. theta energy: -79.375
Dist. restrs. and SS energy: 1.402 (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: 3
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -981.307880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.307880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.369493 (E_RNA)
where:
Base-Base interactions energy: -687.991
where: short stacking energy: -279.929
Base-Backbone interact. energy: 3.188
local terms energy: -298.566275
where:
bonds (distance) C4'-P energy: -57.987
bonds (distance) P-C4' energy: -55.101
flat angles C4'-P-C4' energy: -69.771
flat angles P-C4'-P energy: -44.138
tors. eta vs tors. theta energy: -71.569
Dist. restrs. and SS energy: 2.062 (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: 435
Temperature: 1.350000
Total energy: -920.937673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.937673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.681889 (E_RNA)
where:
Base-Base interactions energy: -654.810
where: short stacking energy: -263.707
Base-Backbone interact. energy: 1.546
local terms energy: -272.417930
where:
bonds (distance) C4'-P energy: -49.979
bonds (distance) P-C4' energy: -48.697
flat angles C4'-P-C4' energy: -54.617
flat angles P-C4'-P energy: -42.180
tors. eta vs tors. theta energy: -76.945
Dist. restrs. and SS energy: 4.744 (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: 10
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -1352.747927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1352.747927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1353.298793 (E_RNA)
where:
Base-Base interactions energy: -984.545
where: short stacking energy: -402.420
Base-Backbone interact. energy: -1.066
local terms energy: -367.688252
where:
bonds (distance) C4'-P energy: -60.673
bonds (distance) P-C4' energy: -60.674
flat angles C4'-P-C4' energy: -81.448
flat angles P-C4'-P energy: -51.126
tors. eta vs tors. theta energy: -113.766
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: 9
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -1307.005161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.005161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.628536 (E_RNA)
where:
Base-Base interactions energy: -935.896
where: short stacking energy: -377.149
Base-Backbone interact. energy: 1.922
local terms energy: -374.653982
where:
bonds (distance) C4'-P energy: -61.261
bonds (distance) P-C4' energy: -68.087
flat angles C4'-P-C4' energy: -74.672
flat angles P-C4'-P energy: -60.874
tors. eta vs tors. theta energy: -109.760
Dist. restrs. and SS energy: 1.623 (S_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: 436
Temperature: 1.000000
Total energy: -1234.380268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.380268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.439185 (E_RNA)
where:
Base-Base interactions energy: -877.778
where: short stacking energy: -356.671
Base-Backbone interact. energy: -1.132
local terms energy: -356.529402
where:
bonds (distance) C4'-P energy: -67.623
bonds (distance) P-C4' energy: -66.132
flat angles C4'-P-C4' energy: -75.404
flat angles P-C4'-P energy: -48.178
tors. eta vs tors. theta energy: -99.193
Dist. restrs. and SS energy: 1.059 (S_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: 436
Temperature: 1.050000
Total energy: -1164.022709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.022709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.322685 (E_RNA)
where:
Base-Base interactions energy: -824.394
where: short stacking energy: -344.225
Base-Backbone interact. energy: -0.237
local terms energy: -340.691282
where:
bonds (distance) C4'-P energy: -57.085
bonds (distance) P-C4' energy: -64.680
flat angles C4'-P-C4' energy: -74.193
flat angles P-C4'-P energy: -49.086
tors. eta vs tors. theta energy: -95.649
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -1153.043164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.043164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.079335 (E_RNA)
where:
Base-Base interactions energy: -807.365
where: short stacking energy: -331.554
Base-Backbone interact. energy: -0.579
local terms energy: -346.134981
where:
bonds (distance) C4'-P energy: -61.052
bonds (distance) P-C4' energy: -67.526
flat angles C4'-P-C4' energy: -78.943
flat angles P-C4'-P energy: -55.091
tors. eta vs tors. theta energy: -83.523
Dist. restrs. and SS energy: 1.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -1052.123036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.123036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.767287 (E_RNA)
where:
Base-Base interactions energy: -738.969
where: short stacking energy: -307.593
Base-Backbone interact. energy: -0.372
local terms energy: -314.425825
where:
bonds (distance) C4'-P energy: -55.527
bonds (distance) P-C4' energy: -62.934
flat angles C4'-P-C4' energy: -74.041
flat angles P-C4'-P energy: -42.912
tors. eta vs tors. theta energy: -79.012
Dist. restrs. and SS energy: 1.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -1105.316094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.316094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.877505 (E_RNA)
where:
Base-Base interactions energy: -771.378
where: short stacking energy: -306.036
Base-Backbone interact. energy: -0.787
local terms energy: -333.712940
where:
bonds (distance) C4'-P energy: -59.246
bonds (distance) P-C4' energy: -66.042
flat angles C4'-P-C4' energy: -74.618
flat angles P-C4'-P energy: -53.133
tors. eta vs tors. theta energy: -80.674
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: 8, replica: 6
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -1018.064135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.064135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.417368 (E_RNA)
where:
Base-Base interactions energy: -724.830
where: short stacking energy: -292.575
Base-Backbone interact. energy: 1.937
local terms energy: -296.524908
where:
bonds (distance) C4'-P energy: -54.432
bonds (distance) P-C4' energy: -55.951
flat angles C4'-P-C4' energy: -64.766
flat angles P-C4'-P energy: -46.040
tors. eta vs tors. theta energy: -75.336
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -964.323904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.323904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.393105 (E_RNA)
where:
Base-Base interactions energy: -697.155
where: short stacking energy: -282.085
Base-Backbone interact. energy: -1.073
local terms energy: -274.165917
where:
bonds (distance) C4'-P energy: -53.824
bonds (distance) P-C4' energy: -54.641
flat angles C4'-P-C4' energy: -53.674
flat angles P-C4'-P energy: -45.865
tors. eta vs tors. theta energy: -66.161
Dist. restrs. and SS energy: 8.069 (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: 436
Temperature: 1.350000
Total energy: -924.134577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.134577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.486020 (E_RNA)
where:
Base-Base interactions energy: -664.316
where: short stacking energy: -270.374
Base-Backbone interact. energy: -0.326
local terms energy: -261.843711
where:
bonds (distance) C4'-P energy: -45.111
bonds (distance) P-C4' energy: -48.696
flat angles C4'-P-C4' energy: -52.827
flat angles P-C4'-P energy: -34.296
tors. eta vs tors. theta energy: -80.915
Dist. restrs. and SS energy: 2.351 (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: 10
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -1346.164507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1346.164507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1346.468010 (E_RNA)
where:
Base-Base interactions energy: -956.495
where: short stacking energy: -379.478
Base-Backbone interact. energy: -2.734
local terms energy: -387.238881
where:
bonds (distance) C4'-P energy: -70.091
bonds (distance) P-C4' energy: -71.442
flat angles C4'-P-C4' energy: -76.604
flat angles P-C4'-P energy: -54.260
tors. eta vs tors. theta energy: -114.841
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: 9
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -1279.119702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.119702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.224802 (E_RNA)
where:
Base-Base interactions energy: -915.301
where: short stacking energy: -376.517
Base-Backbone interact. energy: -1.373
local terms energy: -363.550953
where:
bonds (distance) C4'-P energy: -60.863
bonds (distance) P-C4' energy: -70.244
flat angles C4'-P-C4' energy: -71.345
flat angles P-C4'-P energy: -53.562
tors. eta vs tors. theta energy: -107.537
Dist. restrs. and SS energy: 1.105 (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: 7
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -1238.642916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.642916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.419861 (E_RNA)
where:
Base-Base interactions energy: -881.980
where: short stacking energy: -362.112
Base-Backbone interact. energy: 0.830
local terms energy: -359.270027
where:
bonds (distance) C4'-P energy: -68.528
bonds (distance) P-C4' energy: -66.701
flat angles C4'-P-C4' energy: -74.011
flat angles P-C4'-P energy: -47.836
tors. eta vs tors. theta energy: -102.194
Dist. restrs. and SS energy: 1.777 (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: 8
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -1184.065895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.065895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.676715 (E_RNA)
where:
Base-Base interactions energy: -836.543
where: short stacking energy: -357.482
Base-Backbone interact. energy: 1.188
local terms energy: -349.321273
where:
bonds (distance) C4'-P energy: -67.057
bonds (distance) P-C4' energy: -57.730
flat angles C4'-P-C4' energy: -80.403
flat angles P-C4'-P energy: -48.337
tors. eta vs tors. theta energy: -95.795
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: 5, replica: 4
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -1110.986258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.986258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.906865 (E_RNA)
where:
Base-Base interactions energy: -799.521
where: short stacking energy: -340.098
Base-Backbone interact. energy: 0.225
local terms energy: -312.611445
where:
bonds (distance) C4'-P energy: -54.523
bonds (distance) P-C4' energy: -61.509
flat angles C4'-P-C4' energy: -76.467
flat angles P-C4'-P energy: -35.896
tors. eta vs tors. theta energy: -84.216
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: 6, replica: 5
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -1107.760173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.760173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.532968 (E_RNA)
where:
Base-Base interactions energy: -790.599
where: short stacking energy: -325.045
Base-Backbone interact. energy: 1.800
local terms energy: -320.734378
where:
bonds (distance) C4'-P energy: -53.423
bonds (distance) P-C4' energy: -63.232
flat angles C4'-P-C4' energy: -71.087
flat angles P-C4'-P energy: -43.203
tors. eta vs tors. theta energy: -89.789
Dist. restrs. and SS energy: 1.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -1044.247795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.247795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.802173 (E_RNA)
where:
Base-Base interactions energy: -747.032
where: short stacking energy: -311.739
Base-Backbone interact. energy: 0.588
local terms energy: -299.357663
where:
bonds (distance) C4'-P energy: -59.822
bonds (distance) P-C4' energy: -59.180
flat angles C4'-P-C4' energy: -61.845
flat angles P-C4'-P energy: -44.030
tors. eta vs tors. theta energy: -74.480
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -1025.676817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.676817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.202416 (E_RNA)
where:
Base-Base interactions energy: -731.688
where: short stacking energy: -291.270
Base-Backbone interact. energy: -0.267
local terms energy: -294.247346
where:
bonds (distance) C4'-P energy: -53.385
bonds (distance) P-C4' energy: -51.595
flat angles C4'-P-C4' energy: -68.335
flat angles P-C4'-P energy: -40.576
tors. eta vs tors. theta energy: -80.355
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: 9, replica: 2
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -943.535828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.535828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.622329 (E_RNA)
where:
Base-Base interactions energy: -672.879
where: short stacking energy: -278.258
Base-Backbone interact. energy: -0.838
local terms energy: -275.905124
where:
bonds (distance) C4'-P energy: -37.715
bonds (distance) P-C4' energy: -52.759
flat angles C4'-P-C4' energy: -69.808
flat angles P-C4'-P energy: -34.530
tors. eta vs tors. theta energy: -81.093
Dist. restrs. and SS energy: 6.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -953.512580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.512580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.931539 (E_RNA)
where:
Base-Base interactions energy: -671.026
where: short stacking energy: -264.697
Base-Backbone interact. energy: -1.771
local terms energy: -287.134586
where:
bonds (distance) C4'-P energy: -55.697
bonds (distance) P-C4' energy: -60.104
flat angles C4'-P-C4' energy: -61.819
flat angles P-C4'-P energy: -44.233
tors. eta vs tors. theta energy: -65.282
Dist. restrs. and SS energy: 6.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1307.328869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.328869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.416337 (E_RNA)
where:
Base-Base interactions energy: -937.727
where: short stacking energy: -373.465
Base-Backbone interact. energy: -1.268
local terms energy: -369.422288
where:
bonds (distance) C4'-P energy: -63.535
bonds (distance) P-C4' energy: -70.408
flat angles C4'-P-C4' energy: -75.070
flat angles P-C4'-P energy: -55.156
tors. eta vs tors. theta energy: -105.254
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: 2, replica: 10
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -1327.483702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.483702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.754259 (E_RNA)
where:
Base-Base interactions energy: -961.080
where: short stacking energy: -388.650
Base-Backbone interact. energy: -1.612
local terms energy: -365.062045
where:
bonds (distance) C4'-P energy: -59.040
bonds (distance) P-C4' energy: -63.518
flat angles C4'-P-C4' energy: -80.647
flat angles P-C4'-P energy: -53.080
tors. eta vs tors. theta energy: -108.776
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: 438
Temperature: 1.000000
Total energy: -1217.281544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.281544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.927047 (E_RNA)
where:
Base-Base interactions energy: -860.197
where: short stacking energy: -353.449
Base-Backbone interact. energy: -0.553
local terms energy: -357.177312
where:
bonds (distance) C4'-P energy: -69.507
bonds (distance) P-C4' energy: -68.078
flat angles C4'-P-C4' energy: -73.238
flat angles P-C4'-P energy: -43.221
tors. eta vs tors. theta energy: -103.133
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: 8
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -1145.803170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.803170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.920266 (E_RNA)
where:
Base-Base interactions energy: -801.419
where: short stacking energy: -339.278
Base-Backbone interact. energy: 1.759
local terms energy: -347.259874
where:
bonds (distance) C4'-P energy: -66.381
bonds (distance) P-C4' energy: -59.000
flat angles C4'-P-C4' energy: -77.275
flat angles P-C4'-P energy: -45.878
tors. eta vs tors. theta energy: -98.725
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: 5, replica: 5
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -1121.359312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.359312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.908065 (E_RNA)
where:
Base-Base interactions energy: -794.906
where: short stacking energy: -337.954
Base-Backbone interact. energy: -0.576
local terms energy: -326.426089
where:
bonds (distance) C4'-P energy: -55.576
bonds (distance) P-C4' energy: -67.978
flat angles C4'-P-C4' energy: -60.224
flat angles P-C4'-P energy: -50.854
tors. eta vs tors. theta energy: -91.793
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: 6, replica: 4
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -1103.827178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.827178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.278720 (E_RNA)
where:
Base-Base interactions energy: -764.818
where: short stacking energy: -317.960
Base-Backbone interact. energy: -0.782
local terms energy: -339.679208
where:
bonds (distance) C4'-P energy: -64.455
bonds (distance) P-C4' energy: -68.601
flat angles C4'-P-C4' energy: -70.059
flat angles P-C4'-P energy: -40.578
tors. eta vs tors. theta energy: -95.986
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: 7, replica: 6
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -1044.363763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.363763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.721854 (E_RNA)
where:
Base-Base interactions energy: -744.614
where: short stacking energy: -298.484
Base-Backbone interact. energy: -1.168
local terms energy: -298.939896
where:
bonds (distance) C4'-P energy: -46.471
bonds (distance) P-C4' energy: -53.990
flat angles C4'-P-C4' energy: -72.580
flat angles P-C4'-P energy: -48.087
tors. eta vs tors. theta energy: -77.813
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: 8, replica: 1
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -1048.090267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.090267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.761247 (E_RNA)
where:
Base-Base interactions energy: -741.508
where: short stacking energy: -302.419
Base-Backbone interact. energy: 5.384
local terms energy: -313.637231
where:
bonds (distance) C4'-P energy: -50.696
bonds (distance) P-C4' energy: -65.820
flat angles C4'-P-C4' energy: -69.188
flat angles P-C4'-P energy: -40.306
tors. eta vs tors. theta energy: -87.628
Dist. restrs. and SS energy: 1.671 (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: 438
Temperature: 1.300000
Total energy: -981.442891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.442891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.101953 (E_RNA)
where:
Base-Base interactions energy: -704.233
where: short stacking energy: -286.822
Base-Backbone interact. energy: 1.557
local terms energy: -283.425739
where:
bonds (distance) C4'-P energy: -54.833
bonds (distance) P-C4' energy: -65.943
flat angles C4'-P-C4' energy: -59.763
flat angles P-C4'-P energy: -28.933
tors. eta vs tors. theta energy: -73.954
Dist. restrs. and SS energy: 4.659 (S_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: 438
Temperature: 1.350000
Total energy: -944.180175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.180175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.591061 (E_RNA)
where:
Base-Base interactions energy: -675.746
where: short stacking energy: -268.689
Base-Backbone interact. energy: -0.658
local terms energy: -272.186792
where:
bonds (distance) C4'-P energy: -48.132
bonds (distance) P-C4' energy: -55.428
flat angles C4'-P-C4' energy: -59.225
flat angles P-C4'-P energy: -43.708
tors. eta vs tors. theta energy: -65.694
Dist. restrs. and SS energy: 4.411 (S_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: 439
Temperature: 0.900000
Total energy: -1309.458445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1309.458445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1310.356846 (E_RNA)
where:
Base-Base interactions energy: -931.921
where: short stacking energy: -396.984
Base-Backbone interact. energy: -0.384
local terms energy: -378.052192
where:
bonds (distance) C4'-P energy: -67.019
bonds (distance) P-C4' energy: -68.262
flat angles C4'-P-C4' energy: -77.280
flat angles P-C4'-P energy: -52.397
tors. eta vs tors. theta energy: -113.095
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: 2, replica: 10
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -1327.541134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1327.541134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1328.084414 (E_RNA)
where:
Base-Base interactions energy: -958.341
where: short stacking energy: -384.984
Base-Backbone interact. energy: -4.093
local terms energy: -365.650376
where:
bonds (distance) C4'-P energy: -56.416
bonds (distance) P-C4' energy: -66.082
flat angles C4'-P-C4' energy: -74.452
flat angles P-C4'-P energy: -58.773
tors. eta vs tors. theta energy: -109.927
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: 3, replica: 7
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -1210.711693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.711693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.151127 (E_RNA)
where:
Base-Base interactions energy: -867.972
where: short stacking energy: -355.257
Base-Backbone interact. energy: -0.882
local terms energy: -342.297491
where:
bonds (distance) C4'-P energy: -59.924
bonds (distance) P-C4' energy: -59.261
flat angles C4'-P-C4' energy: -69.526
flat angles P-C4'-P energy: -51.457
tors. eta vs tors. theta energy: -102.129
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -1144.074487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.074487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.551347 (E_RNA)
where:
Base-Base interactions energy: -813.977
where: short stacking energy: -329.316
Base-Backbone interact. energy: -1.201
local terms energy: -330.374081
where:
bonds (distance) C4'-P energy: -62.822
bonds (distance) P-C4' energy: -54.629
flat angles C4'-P-C4' energy: -75.892
flat angles P-C4'-P energy: -52.146
tors. eta vs tors. theta energy: -84.885
Dist. restrs. and SS energy: 1.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -1153.445045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.445045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.251576 (E_RNA)
where:
Base-Base interactions energy: -822.792
where: short stacking energy: -323.611
Base-Backbone interact. energy: -1.096
local terms energy: -331.362974
where:
bonds (distance) C4'-P energy: -53.219
bonds (distance) P-C4' energy: -71.281
flat angles C4'-P-C4' energy: -76.124
flat angles P-C4'-P energy: -46.042
tors. eta vs tors. theta energy: -84.697
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -1074.609371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.609371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.102355 (E_RNA)
where:
Base-Base interactions energy: -758.037
where: short stacking energy: -318.783
Base-Backbone interact. energy: -0.382
local terms energy: -316.683856
where:
bonds (distance) C4'-P energy: -47.330
bonds (distance) P-C4' energy: -64.774
flat angles C4'-P-C4' energy: -72.148
flat angles P-C4'-P energy: -48.653
tors. eta vs tors. theta energy: -83.779
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -1089.108169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.108169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.877105 (E_RNA)
where:
Base-Base interactions energy: -766.104
where: short stacking energy: -326.498
Base-Backbone interact. energy: 0.614
local terms energy: -324.387373
where:
bonds (distance) C4'-P energy: -61.890
bonds (distance) P-C4' energy: -62.597
flat angles C4'-P-C4' energy: -76.682
flat angles P-C4'-P energy: -38.647
tors. eta vs tors. theta energy: -84.571
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: 3
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -999.051055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.051055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.790269 (E_RNA)
where:
Base-Base interactions energy: -691.117
where: short stacking energy: -303.062
Base-Backbone interact. energy: -0.501
local terms energy: -314.172930
where:
bonds (distance) C4'-P energy: -57.346
bonds (distance) P-C4' energy: -65.737
flat angles C4'-P-C4' energy: -69.601
flat angles P-C4'-P energy: -31.661
tors. eta vs tors. theta energy: -89.828
Dist. restrs. and SS energy: 6.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -1023.777422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.777422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.593169 (E_RNA)
where:
Base-Base interactions energy: -718.136
where: short stacking energy: -298.448
Base-Backbone interact. energy: -0.706
local terms energy: -305.751076
where:
bonds (distance) C4'-P energy: -45.178
bonds (distance) P-C4' energy: -54.599
flat angles C4'-P-C4' energy: -74.122
flat angles P-C4'-P energy: -49.390
tors. eta vs tors. theta energy: -82.462
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: 10, replica: 2
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -942.660610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.660610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.726781 (E_RNA)
where:
Base-Base interactions energy: -687.262
where: short stacking energy: -284.780
Base-Backbone interact. energy: -0.881
local terms energy: -267.583685
where:
bonds (distance) C4'-P energy: -45.646
bonds (distance) P-C4' energy: -45.966
flat angles C4'-P-C4' energy: -60.427
flat angles P-C4'-P energy: -43.274
tors. eta vs tors. theta energy: -72.270
Dist. restrs. and SS energy: 13.066 (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: 10
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -1348.738871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1348.738871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1349.268397 (E_RNA)
where:
Base-Base interactions energy: -972.601
where: short stacking energy: -394.086
Base-Backbone interact. energy: -2.948
local terms energy: -373.720233
where:
bonds (distance) C4'-P energy: -58.098
bonds (distance) P-C4' energy: -60.485
flat angles C4'-P-C4' energy: -83.092
flat angles P-C4'-P energy: -56.568
tors. eta vs tors. theta energy: -115.479
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -1303.868191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.868191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.270228 (E_RNA)
where:
Base-Base interactions energy: -918.282
where: short stacking energy: -379.593
Base-Backbone interact. energy: -1.275
local terms energy: -384.713922
where:
bonds (distance) C4'-P energy: -69.291
bonds (distance) P-C4' energy: -70.178
flat angles C4'-P-C4' energy: -81.960
flat angles P-C4'-P energy: -53.977
tors. eta vs tors. theta energy: -109.308
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -1233.517086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.517086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.914757 (E_RNA)
where:
Base-Base interactions energy: -875.806
where: short stacking energy: -372.859
Base-Backbone interact. energy: -0.706
local terms energy: -357.402001
where:
bonds (distance) C4'-P energy: -61.050
bonds (distance) P-C4' energy: -64.355
flat angles C4'-P-C4' energy: -73.639
flat angles P-C4'-P energy: -48.002
tors. eta vs tors. theta energy: -110.356
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: 5
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -1160.557001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.557001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.294297 (E_RNA)
where:
Base-Base interactions energy: -817.236
where: short stacking energy: -343.318
Base-Backbone interact. energy: -1.357
local terms energy: -342.701698
where:
bonds (distance) C4'-P energy: -63.765
bonds (distance) P-C4' energy: -67.085
flat angles C4'-P-C4' energy: -64.915
flat angles P-C4'-P energy: -51.372
tors. eta vs tors. theta energy: -95.564
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: 5, replica: 8
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -1176.392387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.392387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.625023 (E_RNA)
where:
Base-Base interactions energy: -861.359
where: short stacking energy: -349.967
Base-Backbone interact. energy: -1.984
local terms energy: -314.282425
where:
bonds (distance) C4'-P energy: -52.544
bonds (distance) P-C4' energy: -54.196
flat angles C4'-P-C4' energy: -65.761
flat angles P-C4'-P energy: -51.384
tors. eta vs tors. theta energy: -90.398
Dist. restrs. and SS energy: 1.233 (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: 6
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -1075.186200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.186200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.853528 (E_RNA)
where:
Base-Base interactions energy: -734.567
where: short stacking energy: -304.935
Base-Backbone interact. energy: 1.231
local terms energy: -342.517574
where:
bonds (distance) C4'-P energy: -68.398
bonds (distance) P-C4' energy: -57.787
flat angles C4'-P-C4' energy: -74.671
flat angles P-C4'-P energy: -57.568
tors. eta vs tors. theta energy: -84.093
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -1048.602891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.602891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.781070 (E_RNA)
where:
Base-Base interactions energy: -730.266
where: short stacking energy: -309.197
Base-Backbone interact. energy: -0.106
local terms energy: -320.409516
where:
bonds (distance) C4'-P energy: -65.578
bonds (distance) P-C4' energy: -58.626
flat angles C4'-P-C4' energy: -67.534
flat angles P-C4'-P energy: -46.287
tors. eta vs tors. theta energy: -82.384
Dist. restrs. and SS energy: 2.178 (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: 3
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -977.957429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.957429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.114950 (E_RNA)
where:
Base-Base interactions energy: -675.656
where: short stacking energy: -279.665
Base-Backbone interact. energy: -2.132
local terms energy: -306.326814
where:
bonds (distance) C4'-P energy: -56.590
bonds (distance) P-C4' energy: -61.936
flat angles C4'-P-C4' energy: -60.071
flat angles P-C4'-P energy: -41.856
tors. eta vs tors. theta energy: -85.874
Dist. restrs. and SS energy: 6.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -959.402545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.402545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.063930 (E_RNA)
where:
Base-Base interactions energy: -682.237
where: short stacking energy: -266.098
Base-Backbone interact. energy: 2.621
local terms energy: -285.447476
where:
bonds (distance) C4'-P energy: -62.560
bonds (distance) P-C4' energy: -51.825
flat angles C4'-P-C4' energy: -58.488
flat angles P-C4'-P energy: -43.916
tors. eta vs tors. theta energy: -68.659
Dist. restrs. and SS energy: 5.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -977.482772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.482772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.576282 (E_RNA)
where:
Base-Base interactions energy: -686.515
where: short stacking energy: -290.232
Base-Backbone interact. energy: 2.256
local terms energy: -295.317144
where:
bonds (distance) C4'-P energy: -54.238
bonds (distance) P-C4' energy: -54.528
flat angles C4'-P-C4' energy: -62.958
flat angles P-C4'-P energy: -50.060
tors. eta vs tors. theta energy: -73.533
Dist. restrs. and SS energy: 2.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1345.077436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.077436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.749810 (E_RNA)
where:
Base-Base interactions energy: -965.350
where: short stacking energy: -404.740
Base-Backbone interact. energy: -1.336
local terms energy: -379.063774
where:
bonds (distance) C4'-P energy: -62.134
bonds (distance) P-C4' energy: -71.909
flat angles C4'-P-C4' energy: -78.223
flat angles P-C4'-P energy: -53.786
tors. eta vs tors. theta energy: -113.012
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: 7
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -1249.421503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.421503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.121762 (E_RNA)
where:
Base-Base interactions energy: -872.649
where: short stacking energy: -358.970
Base-Backbone interact. energy: -1.411
local terms energy: -376.061483
where:
bonds (distance) C4'-P energy: -67.641
bonds (distance) P-C4' energy: -73.467
flat angles C4'-P-C4' energy: -82.877
flat angles P-C4'-P energy: -50.848
tors. eta vs tors. theta energy: -101.229
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: 3, replica: 9
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -1286.845166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1286.845166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1287.736457 (E_RNA)
where:
Base-Base interactions energy: -914.684
where: short stacking energy: -385.418
Base-Backbone interact. energy: -1.319
local terms energy: -371.734081
where:
bonds (distance) C4'-P energy: -65.387
bonds (distance) P-C4' energy: -68.356
flat angles C4'-P-C4' energy: -77.608
flat angles P-C4'-P energy: -51.935
tors. eta vs tors. theta energy: -108.448
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: 4, replica: 8
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -1197.107226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.107226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.403999 (E_RNA)
where:
Base-Base interactions energy: -869.485
where: short stacking energy: -338.201
Base-Backbone interact. energy: -1.133
local terms energy: -326.785773
where:
bonds (distance) C4'-P energy: -55.377
bonds (distance) P-C4' energy: -61.283
flat angles C4'-P-C4' energy: -77.925
flat angles P-C4'-P energy: -39.979
tors. eta vs tors. theta energy: -92.222
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: 5
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -1129.307977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.307977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.490561 (E_RNA)
where:
Base-Base interactions energy: -779.274
where: short stacking energy: -314.209
Base-Backbone interact. energy: -0.268
local terms energy: -350.948119
where:
bonds (distance) C4'-P energy: -69.923
bonds (distance) P-C4' energy: -69.113
flat angles C4'-P-C4' energy: -70.239
flat angles P-C4'-P energy: -56.289
tors. eta vs tors. theta energy: -85.383
Dist. restrs. and SS energy: 1.183 (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: 441
Temperature: 1.150000
Total energy: -1080.254397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.254397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.460131 (E_RNA)
where:
Base-Base interactions energy: -752.251
where: short stacking energy: -324.083
Base-Backbone interact. energy: 1.147
local terms energy: -330.355978
where:
bonds (distance) C4'-P energy: -55.525
bonds (distance) P-C4' energy: -67.037
flat angles C4'-P-C4' energy: -64.830
flat angles P-C4'-P energy: -47.984
tors. eta vs tors. theta energy: -94.980
Dist. restrs. and SS energy: 1.206 (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: 4
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -1056.846033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.846033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.063943 (E_RNA)
where:
Base-Base interactions energy: -733.227
where: short stacking energy: -300.938
Base-Backbone interact. energy: 1.777
local terms energy: -326.613688
where:
bonds (distance) C4'-P energy: -66.602
bonds (distance) P-C4' energy: -60.491
flat angles C4'-P-C4' energy: -64.113
flat angles P-C4'-P energy: -50.889
tors. eta vs tors. theta energy: -84.518
Dist. restrs. and SS energy: 1.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -1004.660531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.660531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.527829 (E_RNA)
where:
Base-Base interactions energy: -708.375
where: short stacking energy: -268.215
Base-Backbone interact. energy: 1.934
local terms energy: -299.086498
where:
bonds (distance) C4'-P energy: -53.217
bonds (distance) P-C4' energy: -62.063
flat angles C4'-P-C4' energy: -62.883
flat angles P-C4'-P energy: -50.691
tors. eta vs tors. theta energy: -70.233
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -959.617753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.617753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.741024 (E_RNA)
where:
Base-Base interactions energy: -704.484
where: short stacking energy: -286.158
Base-Backbone interact. energy: -0.119
local terms energy: -256.137804
where:
bonds (distance) C4'-P energy: -43.632
bonds (distance) P-C4' energy: -55.728
flat angles C4'-P-C4' energy: -49.869
flat angles P-C4'-P energy: -44.050
tors. eta vs tors. theta energy: -62.858
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: 441
Temperature: 1.350000
Total energy: -961.355878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.355878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.147637 (E_RNA)
where:
Base-Base interactions energy: -682.978
where: short stacking energy: -276.133
Base-Backbone interact. energy: -2.106
local terms energy: -279.063819
where:
bonds (distance) C4'-P energy: -60.356
bonds (distance) P-C4' energy: -45.535
flat angles C4'-P-C4' energy: -55.566
flat angles P-C4'-P energy: -39.504
tors. eta vs tors. theta energy: -78.103
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1345.709839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.709839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1347.085505 (E_RNA)
where:
Base-Base interactions energy: -950.006
where: short stacking energy: -397.303
Base-Backbone interact. energy: -3.255
local terms energy: -393.824656
where:
bonds (distance) C4'-P energy: -69.309
bonds (distance) P-C4' energy: -74.240
flat angles C4'-P-C4' energy: -79.605
flat angles P-C4'-P energy: -52.593
tors. eta vs tors. theta energy: -118.078
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: 2, replica: 7
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -1263.126400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.126400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.716381 (E_RNA)
where:
Base-Base interactions energy: -890.195
where: short stacking energy: -370.813
Base-Backbone interact. energy: -1.249
local terms energy: -372.272762
where:
bonds (distance) C4'-P energy: -67.372
bonds (distance) P-C4' energy: -63.150
flat angles C4'-P-C4' energy: -79.952
flat angles P-C4'-P energy: -52.234
tors. eta vs tors. theta energy: -109.564
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: 9
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -1277.823270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.823270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.375771 (E_RNA)
where:
Base-Base interactions energy: -918.707
where: short stacking energy: -382.036
Base-Backbone interact. energy: 1.816
local terms energy: -362.234189
where:
bonds (distance) C4'-P energy: -60.466
bonds (distance) P-C4' energy: -52.536
flat angles C4'-P-C4' energy: -79.467
flat angles P-C4'-P energy: -55.886
tors. eta vs tors. theta energy: -113.880
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -1218.323961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.323961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.995545 (E_RNA)
where:
Base-Base interactions energy: -856.305
where: short stacking energy: -341.181
Base-Backbone interact. energy: -1.860
local terms energy: -360.831046
where:
bonds (distance) C4'-P energy: -67.987
bonds (distance) P-C4' energy: -71.100
flat angles C4'-P-C4' energy: -63.164
flat angles P-C4'-P energy: -53.887
tors. eta vs tors. theta energy: -104.692
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: 5, replica: 6
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -1105.679421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.679421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.082310 (E_RNA)
where:
Base-Base interactions energy: -777.776
where: short stacking energy: -338.673
Base-Backbone interact. energy: 0.169
local terms energy: -329.475380
where:
bonds (distance) C4'-P energy: -49.984
bonds (distance) P-C4' energy: -62.815
flat angles C4'-P-C4' energy: -73.775
flat angles P-C4'-P energy: -51.684
tors. eta vs tors. theta energy: -91.217
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: 6, replica: 5
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -1104.732277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.732277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.340850 (E_RNA)
where:
Base-Base interactions energy: -790.042
where: short stacking energy: -334.225
Base-Backbone interact. energy: -0.779
local terms energy: -315.519323
where:
bonds (distance) C4'-P energy: -60.253
bonds (distance) P-C4' energy: -57.726
flat angles C4'-P-C4' energy: -72.700
flat angles P-C4'-P energy: -33.802
tors. eta vs tors. theta energy: -91.039
Dist. restrs. and SS energy: 1.609 (S_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: 442
Temperature: 1.200000
Total energy: -1065.834059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.834059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.538558 (E_RNA)
where:
Base-Base interactions energy: -752.205
where: short stacking energy: -314.924
Base-Backbone interact. energy: 0.658
local terms energy: -315.991110
where:
bonds (distance) C4'-P energy: -54.091
bonds (distance) P-C4' energy: -60.608
flat angles C4'-P-C4' energy: -67.296
flat angles P-C4'-P energy: -50.773
tors. eta vs tors. theta energy: -83.223
Dist. restrs. and SS energy: 1.704 (S_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: 442
Temperature: 1.250000
Total energy: -1030.240895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.240895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.832989 (E_RNA)
where:
Base-Base interactions energy: -731.471
where: short stacking energy: -294.668
Base-Backbone interact. energy: 0.864
local terms energy: -302.087178
where:
bonds (distance) C4'-P energy: -58.642
bonds (distance) P-C4' energy: -55.840
flat angles C4'-P-C4' energy: -72.888
flat angles P-C4'-P energy: -35.327
tors. eta vs tors. theta energy: -79.389
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -996.640272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.640272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.374631 (E_RNA)
where:
Base-Base interactions energy: -704.117
where: short stacking energy: -278.151
Base-Backbone interact. energy: -1.000
local terms energy: -293.257913
where:
bonds (distance) C4'-P energy: -42.713
bonds (distance) P-C4' energy: -63.306
flat angles C4'-P-C4' energy: -66.244
flat angles P-C4'-P energy: -43.913
tors. eta vs tors. theta energy: -77.083
Dist. restrs. and SS energy: 1.734 (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: 2
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -954.190143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.190143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.677801 (E_RNA)
where:
Base-Base interactions energy: -667.751
where: short stacking energy: -267.616
Base-Backbone interact. energy: -1.141
local terms energy: -291.785735
where:
bonds (distance) C4'-P energy: -53.972
bonds (distance) P-C4' energy: -53.294
flat angles C4'-P-C4' energy: -71.393
flat angles P-C4'-P energy: -43.704
tors. eta vs tors. theta energy: -69.423
Dist. restrs. and SS energy: 6.488 (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: 443
Temperature: 0.900000
Total energy: -1353.105906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1353.105906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1354.008085 (E_RNA)
where:
Base-Base interactions energy: -974.569
where: short stacking energy: -387.669
Base-Backbone interact. energy: -2.432
local terms energy: -377.006761
where:
bonds (distance) C4'-P energy: -69.709
bonds (distance) P-C4' energy: -63.636
flat angles C4'-P-C4' energy: -81.629
flat angles P-C4'-P energy: -53.546
tors. eta vs tors. theta energy: -108.487
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: 2, replica: 9
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -1280.647986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.647986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.874892 (E_RNA)
where:
Base-Base interactions energy: -913.025
where: short stacking energy: -372.947
Base-Backbone interact. energy: -0.385
local terms energy: -368.464997
where:
bonds (distance) C4'-P energy: -64.758
bonds (distance) P-C4' energy: -62.231
flat angles C4'-P-C4' energy: -86.854
flat angles P-C4'-P energy: -43.891
tors. eta vs tors. theta energy: -110.731
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: 3, replica: 7
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -1224.476900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.476900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.146310 (E_RNA)
where:
Base-Base interactions energy: -868.634
where: short stacking energy: -356.872
Base-Backbone interact. energy: -0.758
local terms energy: -355.755033
where:
bonds (distance) C4'-P energy: -66.156
bonds (distance) P-C4' energy: -61.215
flat angles C4'-P-C4' energy: -72.657
flat angles P-C4'-P energy: -51.154
tors. eta vs tors. theta energy: -104.573
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: 4, replica: 8
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -1199.838196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.838196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.200262 (E_RNA)
where:
Base-Base interactions energy: -849.815
where: short stacking energy: -350.528
Base-Backbone interact. energy: -0.264
local terms energy: -351.120921
where:
bonds (distance) C4'-P energy: -68.374
bonds (distance) P-C4' energy: -57.088
flat angles C4'-P-C4' energy: -72.685
flat angles P-C4'-P energy: -51.803
tors. eta vs tors. theta energy: -101.172
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: 5, replica: 6
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -1108.820780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.820780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.829222 (E_RNA)
where:
Base-Base interactions energy: -790.100
where: short stacking energy: -327.994
Base-Backbone interact. energy: -0.749
local terms energy: -318.980440
where:
bonds (distance) C4'-P energy: -53.618
bonds (distance) P-C4' energy: -60.204
flat angles C4'-P-C4' energy: -68.883
flat angles P-C4'-P energy: -48.194
tors. eta vs tors. theta energy: -88.082
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -1098.253124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.253124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.043338 (E_RNA)
where:
Base-Base interactions energy: -783.438
where: short stacking energy: -327.086
Base-Backbone interact. energy: -0.055
local terms energy: -316.550562
where:
bonds (distance) C4'-P energy: -65.074
bonds (distance) P-C4' energy: -57.654
flat angles C4'-P-C4' energy: -69.895
flat angles P-C4'-P energy: -32.040
tors. eta vs tors. theta energy: -91.887
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -1025.614327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.614327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.950650 (E_RNA)
where:
Base-Base interactions energy: -725.372
where: short stacking energy: -284.525
Base-Backbone interact. energy: -0.911
local terms energy: -300.667910
where:
bonds (distance) C4'-P energy: -60.975
bonds (distance) P-C4' energy: -61.032
flat angles C4'-P-C4' energy: -61.427
flat angles P-C4'-P energy: -46.929
tors. eta vs tors. theta energy: -70.305
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: 8, replica: 3
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -1095.590155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.590155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.625612 (E_RNA)
where:
Base-Base interactions energy: -782.891
where: short stacking energy: -324.124
Base-Backbone interact. energy: 1.002
local terms energy: -315.737541
where:
bonds (distance) C4'-P energy: -58.769
bonds (distance) P-C4' energy: -45.197
flat angles C4'-P-C4' energy: -66.835
flat angles P-C4'-P energy: -45.039
tors. eta vs tors. theta energy: -99.898
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -1009.832384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.832384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.426591 (E_RNA)
where:
Base-Base interactions energy: -725.745
where: short stacking energy: -296.884
Base-Backbone interact. energy: -1.751
local terms energy: -283.930595
where:
bonds (distance) C4'-P energy: -54.390
bonds (distance) P-C4' energy: -56.627
flat angles C4'-P-C4' energy: -48.661
flat angles P-C4'-P energy: -40.629
tors. eta vs tors. theta energy: -83.624
Dist. restrs. and SS energy: 1.594 (S_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: 443
Temperature: 1.350000
Total energy: -970.527863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.527863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.734355 (E_RNA)
where:
Base-Base interactions energy: -692.267
where: short stacking energy: -277.878
Base-Backbone interact. energy: -0.774
local terms energy: -280.694110
where:
bonds (distance) C4'-P energy: -43.833
bonds (distance) P-C4' energy: -54.566
flat angles C4'-P-C4' energy: -67.440
flat angles P-C4'-P energy: -40.053
tors. eta vs tors. theta energy: -74.802
Dist. restrs. and SS energy: 3.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1345.254983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1345.254983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1345.565775 (E_RNA)
where:
Base-Base interactions energy: -972.156
where: short stacking energy: -391.723
Base-Backbone interact. energy: -1.927
local terms energy: -371.482326
where:
bonds (distance) C4'-P energy: -68.718
bonds (distance) P-C4' energy: -60.090
flat angles C4'-P-C4' energy: -78.156
flat angles P-C4'-P energy: -51.525
tors. eta vs tors. theta energy: -112.994
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: 2, replica: 9
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -1291.603421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1291.603421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.983158 (E_RNA)
where:
Base-Base interactions energy: -930.356
where: short stacking energy: -378.877
Base-Backbone interact. energy: 0.485
local terms energy: -362.112247
where:
bonds (distance) C4'-P energy: -60.675
bonds (distance) P-C4' energy: -65.834
flat angles C4'-P-C4' energy: -73.782
flat angles P-C4'-P energy: -50.740
tors. eta vs tors. theta energy: -111.082
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: 7
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -1232.844245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.844245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.956758 (E_RNA)
where:
Base-Base interactions energy: -881.887
where: short stacking energy: -373.134
Base-Backbone interact. energy: -0.577
local terms energy: -351.493077
where:
bonds (distance) C4'-P energy: -50.784
bonds (distance) P-C4' energy: -60.644
flat angles C4'-P-C4' energy: -73.647
flat angles P-C4'-P energy: -55.678
tors. eta vs tors. theta energy: -110.739
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: 4, replica: 8
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -1182.275208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.275208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.018813 (E_RNA)
where:
Base-Base interactions energy: -834.687
where: short stacking energy: -347.909
Base-Backbone interact. energy: 0.609
local terms energy: -348.940339
where:
bonds (distance) C4'-P energy: -58.126
bonds (distance) P-C4' energy: -62.819
flat angles C4'-P-C4' energy: -78.563
flat angles P-C4'-P energy: -53.673
tors. eta vs tors. theta energy: -95.760
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: 6
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -1110.842773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.842773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.511837 (E_RNA)
where:
Base-Base interactions energy: -775.338
where: short stacking energy: -320.926
Base-Backbone interact. energy: -1.943
local terms energy: -334.230835
where:
bonds (distance) C4'-P energy: -62.096
bonds (distance) P-C4' energy: -64.746
flat angles C4'-P-C4' energy: -64.359
flat angles P-C4'-P energy: -46.431
tors. eta vs tors. theta energy: -96.599
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -1109.373105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.373105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.948807 (E_RNA)
where:
Base-Base interactions energy: -782.081
where: short stacking energy: -321.919
Base-Backbone interact. energy: -1.161
local terms energy: -327.706165
where:
bonds (distance) C4'-P energy: -68.179
bonds (distance) P-C4' energy: -59.819
flat angles C4'-P-C4' energy: -73.110
flat angles P-C4'-P energy: -36.520
tors. eta vs tors. theta energy: -90.079
Dist. restrs. and SS energy: 1.576 (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: 3
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -1055.423707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.423707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.577930 (E_RNA)
where:
Base-Base interactions energy: -746.040
where: short stacking energy: -309.545
Base-Backbone interact. energy: -1.341
local terms energy: -309.196751
where:
bonds (distance) C4'-P energy: -57.729
bonds (distance) P-C4' energy: -60.336
flat angles C4'-P-C4' energy: -67.357
flat angles P-C4'-P energy: -46.813
tors. eta vs tors. theta energy: -76.962
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -1058.615991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.615991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.587662 (E_RNA)
where:
Base-Base interactions energy: -744.903
where: short stacking energy: -304.282
Base-Backbone interact. energy: -1.499
local terms energy: -313.185323
where:
bonds (distance) C4'-P energy: -52.917
bonds (distance) P-C4' energy: -64.942
flat angles C4'-P-C4' energy: -68.550
flat angles P-C4'-P energy: -37.001
tors. eta vs tors. theta energy: -89.776
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: 9, replica: 2
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -987.632365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.632365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.818400 (E_RNA)
where:
Base-Base interactions energy: -691.351
where: short stacking energy: -278.293
Base-Backbone interact. energy: -0.764
local terms energy: -298.703794
where:
bonds (distance) C4'-P energy: -58.514
bonds (distance) P-C4' energy: -63.139
flat angles C4'-P-C4' energy: -58.779
flat angles P-C4'-P energy: -43.730
tors. eta vs tors. theta energy: -74.542
Dist. restrs. and SS energy: 3.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -1011.168851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.168851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.618945 (E_RNA)
where:
Base-Base interactions energy: -731.176
where: short stacking energy: -295.603
Base-Backbone interact. energy: -0.071
local terms energy: -280.371384
where:
bonds (distance) C4'-P energy: -43.085
bonds (distance) P-C4' energy: -56.368
flat angles C4'-P-C4' energy: -61.022
flat angles P-C4'-P energy: -40.552
tors. eta vs tors. theta energy: -79.344
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1350.315612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1350.315612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1350.980804 (E_RNA)
where:
Base-Base interactions energy: -954.021
where: short stacking energy: -387.722
Base-Backbone interact. energy: -3.321
local terms energy: -393.639589
where:
bonds (distance) C4'-P energy: -71.435
bonds (distance) P-C4' energy: -74.070
flat angles C4'-P-C4' energy: -83.913
flat angles P-C4'-P energy: -50.331
tors. eta vs tors. theta energy: -113.891
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: 9
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -1301.647744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1301.647744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1302.514030 (E_RNA)
where:
Base-Base interactions energy: -922.767
where: short stacking energy: -369.750
Base-Backbone interact. energy: -0.987
local terms energy: -378.760805
where:
bonds (distance) C4'-P energy: -71.650
bonds (distance) P-C4' energy: -61.532
flat angles C4'-P-C4' energy: -70.393
flat angles P-C4'-P energy: -58.931
tors. eta vs tors. theta energy: -116.255
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: 445
Temperature: 1.000000
Total energy: -1223.898183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.898183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.542119 (E_RNA)
where:
Base-Base interactions energy: -856.489
where: short stacking energy: -357.308
Base-Backbone interact. energy: -0.960
local terms energy: -368.093446
where:
bonds (distance) C4'-P energy: -69.246
bonds (distance) P-C4' energy: -73.745
flat angles C4'-P-C4' energy: -77.581
flat angles P-C4'-P energy: -42.457
tors. eta vs tors. theta energy: -105.065
Dist. restrs. and SS energy: 1.644 (S_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: 445
Temperature: 1.050000
Total energy: -1171.335951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.335951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.966877 (E_RNA)
where:
Base-Base interactions energy: -812.823
where: short stacking energy: -340.045
Base-Backbone interact. energy: -1.769
local terms energy: -357.375501
where:
bonds (distance) C4'-P energy: -64.472
bonds (distance) P-C4' energy: -66.995
flat angles C4'-P-C4' energy: -78.037
flat angles P-C4'-P energy: -50.387
tors. eta vs tors. theta energy: -97.485
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -1111.933815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.933815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.623646 (E_RNA)
where:
Base-Base interactions energy: -791.778
where: short stacking energy: -318.275
Base-Backbone interact. energy: 0.369
local terms energy: -322.215329
where:
bonds (distance) C4'-P energy: -49.272
bonds (distance) P-C4' energy: -71.195
flat angles C4'-P-C4' energy: -66.274
flat angles P-C4'-P energy: -51.560
tors. eta vs tors. theta energy: -83.915
Dist. restrs. and SS energy: 1.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -1085.060022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.060022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.439500 (E_RNA)
where:
Base-Base interactions energy: -745.518
where: short stacking energy: -308.758
Base-Backbone interact. energy: -1.472
local terms energy: -339.450088
where:
bonds (distance) C4'-P energy: -59.139
bonds (distance) P-C4' energy: -73.225
flat angles C4'-P-C4' energy: -75.056
flat angles P-C4'-P energy: -43.821
tors. eta vs tors. theta energy: -88.208
Dist. restrs. and SS energy: 1.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -1053.964781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.964781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.320738 (E_RNA)
where:
Base-Base interactions energy: -743.980
where: short stacking energy: -309.904
Base-Backbone interact. energy: -0.474
local terms energy: -310.866812
where:
bonds (distance) C4'-P energy: -54.592
bonds (distance) P-C4' energy: -66.327
flat angles C4'-P-C4' energy: -66.194
flat angles P-C4'-P energy: -42.206
tors. eta vs tors. theta energy: -81.548
Dist. restrs. and SS energy: 1.356 (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: 445
Temperature: 1.250000
Total energy: -991.058326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.058326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.763476 (E_RNA)
where:
Base-Base interactions energy: -711.374
where: short stacking energy: -290.832
Base-Backbone interact. energy: -0.993
local terms energy: -284.397083
where:
bonds (distance) C4'-P energy: -57.876
bonds (distance) P-C4' energy: -60.641
flat angles C4'-P-C4' energy: -54.337
flat angles P-C4'-P energy: -38.631
tors. eta vs tors. theta energy: -72.912
Dist. restrs. and SS energy: 5.705 (S_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: 445
Temperature: 1.300000
Total energy: -1043.214283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.214283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.403164 (E_RNA)
where:
Base-Base interactions energy: -720.526
where: short stacking energy: -295.192
Base-Backbone interact. energy: -0.491
local terms energy: -323.385995
where:
bonds (distance) C4'-P energy: -53.091
bonds (distance) P-C4' energy: -57.815
flat angles C4'-P-C4' energy: -64.485
flat angles P-C4'-P energy: -61.170
tors. eta vs tors. theta energy: -86.825
Dist. restrs. and SS energy: 1.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -984.558996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.558996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.975293 (E_RNA)
where:
Base-Base interactions energy: -716.117
where: short stacking energy: -297.204
Base-Backbone interact. energy: 1.876
local terms energy: -271.734427
where:
bonds (distance) C4'-P energy: -34.477
bonds (distance) P-C4' energy: -57.214
flat angles C4'-P-C4' energy: -64.839
flat angles P-C4'-P energy: -37.329
tors. eta vs tors. theta energy: -77.875
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: 1, replica: 10
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1347.336244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1347.336244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1348.598997 (E_RNA)
where:
Base-Base interactions energy: -965.650
where: short stacking energy: -386.994
Base-Backbone interact. energy: -2.699
local terms energy: -380.250665
where:
bonds (distance) C4'-P energy: -68.255
bonds (distance) P-C4' energy: -66.458
flat angles C4'-P-C4' energy: -81.333
flat angles P-C4'-P energy: -55.610
tors. eta vs tors. theta energy: -108.595
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -1288.883775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1288.883775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1290.006363 (E_RNA)
where:
Base-Base interactions energy: -906.696
where: short stacking energy: -387.599
Base-Backbone interact. energy: -1.223
local terms energy: -382.087220
where:
bonds (distance) C4'-P energy: -66.948
bonds (distance) P-C4' energy: -71.085
flat angles C4'-P-C4' energy: -80.762
flat angles P-C4'-P energy: -44.410
tors. eta vs tors. theta energy: -118.882
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: 3, replica: 7
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -1245.776192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.776192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.171442 (E_RNA)
where:
Base-Base interactions energy: -877.942
where: short stacking energy: -370.481
Base-Backbone interact. energy: -0.528
local terms energy: -368.702375
where:
bonds (distance) C4'-P energy: -62.679
bonds (distance) P-C4' energy: -72.393
flat angles C4'-P-C4' energy: -73.122
flat angles P-C4'-P energy: -52.389
tors. eta vs tors. theta energy: -108.120
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -1153.773313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.773313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.391222 (E_RNA)
where:
Base-Base interactions energy: -821.043
where: short stacking energy: -345.314
Base-Backbone interact. energy: -2.382
local terms energy: -330.965740
where:
bonds (distance) C4'-P energy: -49.978
bonds (distance) P-C4' energy: -58.705
flat angles C4'-P-C4' energy: -75.224
flat angles P-C4'-P energy: -44.807
tors. eta vs tors. theta energy: -102.251
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: 5
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -1127.339018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.339018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.983233 (E_RNA)
where:
Base-Base interactions energy: -794.894
where: short stacking energy: -342.718
Base-Backbone interact. energy: -0.984
local terms energy: -332.105238
where:
bonds (distance) C4'-P energy: -58.490
bonds (distance) P-C4' energy: -54.911
flat angles C4'-P-C4' energy: -72.166
flat angles P-C4'-P energy: -51.374
tors. eta vs tors. theta energy: -95.164
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: 6, replica: 6
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -1118.147449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.147449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.503492 (E_RNA)
where:
Base-Base interactions energy: -791.515
where: short stacking energy: -346.813
Base-Backbone interact. energy: 0.069
local terms energy: -328.058102
where:
bonds (distance) C4'-P energy: -59.495
bonds (distance) P-C4' energy: -63.646
flat angles C4'-P-C4' energy: -62.527
flat angles P-C4'-P energy: -46.515
tors. eta vs tors. theta energy: -95.875
Dist. restrs. and SS energy: 1.356 (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: 3
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -1045.711752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.711752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.698956 (E_RNA)
where:
Base-Base interactions energy: -730.293
where: short stacking energy: -312.577
Base-Backbone interact. energy: -0.799
local terms energy: -316.606527
where:
bonds (distance) C4'-P energy: -55.935
bonds (distance) P-C4' energy: -54.825
flat angles C4'-P-C4' energy: -76.027
flat angles P-C4'-P energy: -47.362
tors. eta vs tors. theta energy: -82.457
Dist. restrs. and SS energy: 1.987 (S_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: 446
Temperature: 1.250000
Total energy: -1041.197174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.197174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.418281 (E_RNA)
where:
Base-Base interactions energy: -749.802
where: short stacking energy: -308.374
Base-Backbone interact. energy: -0.729
local terms energy: -292.886774
where:
bonds (distance) C4'-P energy: -47.670
bonds (distance) P-C4' energy: -52.445
flat angles C4'-P-C4' energy: -72.190
flat angles P-C4'-P energy: -30.798
tors. eta vs tors. theta energy: -89.784
Dist. restrs. and SS energy: 2.221 (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: 4
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -1018.885779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.885779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.942280 (E_RNA)
where:
Base-Base interactions energy: -740.785
where: short stacking energy: -307.905
Base-Backbone interact. energy: 1.492
local terms energy: -281.649435
where:
bonds (distance) C4'-P energy: -55.041
bonds (distance) P-C4' energy: -50.470
flat angles C4'-P-C4' energy: -63.672
flat angles P-C4'-P energy: -34.712
tors. eta vs tors. theta energy: -77.754
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: 10, replica: 1
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -995.122646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.122646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.339005 (E_RNA)
where:
Base-Base interactions energy: -712.906
where: short stacking energy: -297.422
Base-Backbone interact. energy: 0.731
local terms energy: -285.164758
where:
bonds (distance) C4'-P energy: -54.516
bonds (distance) P-C4' energy: -45.180
flat angles C4'-P-C4' energy: -65.150
flat angles P-C4'-P energy: -44.020
tors. eta vs tors. theta energy: -76.299
Dist. restrs. and SS energy: 2.216 (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: 10
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1325.302602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.302602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1327.016511 (E_RNA)
where:
Base-Base interactions energy: -951.439
where: short stacking energy: -387.820
Base-Backbone interact. energy: -2.701
local terms energy: -372.877177
where:
bonds (distance) C4'-P energy: -60.122
bonds (distance) P-C4' energy: -66.586
flat angles C4'-P-C4' energy: -83.932
flat angles P-C4'-P energy: -52.221
tors. eta vs tors. theta energy: -110.017
Dist. restrs. and SS energy: 1.714 (S_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: 447
Temperature: 0.950000
Total energy: -1270.226236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.226236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.636578 (E_RNA)
where:
Base-Base interactions energy: -905.029
where: short stacking energy: -359.810
Base-Backbone interact. energy: -0.318
local terms energy: -365.289296
where:
bonds (distance) C4'-P energy: -67.038
bonds (distance) P-C4' energy: -64.323
flat angles C4'-P-C4' energy: -73.197
flat angles P-C4'-P energy: -55.236
tors. eta vs tors. theta energy: -105.496
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -1232.283435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.283435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.973386 (E_RNA)
where:
Base-Base interactions energy: -876.618
where: short stacking energy: -365.700
Base-Backbone interact. energy: -1.471
local terms energy: -354.883739
where:
bonds (distance) C4'-P energy: -63.639
bonds (distance) P-C4' energy: -55.642
flat angles C4'-P-C4' energy: -75.744
flat angles P-C4'-P energy: -58.990
tors. eta vs tors. theta energy: -100.869
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: 5
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -1155.595982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.595982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.008971 (E_RNA)
where:
Base-Base interactions energy: -807.622
where: short stacking energy: -339.836
Base-Backbone interact. energy: -1.881
local terms energy: -346.506181
where:
bonds (distance) C4'-P energy: -60.515
bonds (distance) P-C4' energy: -77.909
flat angles C4'-P-C4' energy: -65.846
flat angles P-C4'-P energy: -46.458
tors. eta vs tors. theta energy: -95.778
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: 8
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -1139.978877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.978877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.115634 (E_RNA)
where:
Base-Base interactions energy: -802.650
where: short stacking energy: -349.931
Base-Backbone interact. energy: -0.812
local terms energy: -337.653268
where:
bonds (distance) C4'-P energy: -48.875
bonds (distance) P-C4' energy: -58.528
flat angles C4'-P-C4' energy: -72.534
flat angles P-C4'-P energy: -59.786
tors. eta vs tors. theta energy: -97.930
Dist. restrs. and SS energy: 1.137 (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: 3
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -1090.082233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.082233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.964924 (E_RNA)
where:
Base-Base interactions energy: -779.690
where: short stacking energy: -329.824
Base-Backbone interact. energy: -1.156
local terms energy: -310.119061
where:
bonds (distance) C4'-P energy: -57.537
bonds (distance) P-C4' energy: -52.986
flat angles C4'-P-C4' energy: -69.011
flat angles P-C4'-P energy: -38.568
tors. eta vs tors. theta energy: -92.018
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: 6
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -1098.615275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.615275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.116169 (E_RNA)
where:
Base-Base interactions energy: -770.461
where: short stacking energy: -303.471
Base-Backbone interact. energy: 5.042
local terms energy: -333.697450
where:
bonds (distance) C4'-P energy: -61.737
bonds (distance) P-C4' energy: -66.321
flat angles C4'-P-C4' energy: -77.995
flat angles P-C4'-P energy: -41.412
tors. eta vs tors. theta energy: -86.233
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -1011.651174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.651174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.071046 (E_RNA)
where:
Base-Base interactions energy: -711.928
where: short stacking energy: -290.287
Base-Backbone interact. energy: -0.566
local terms energy: -300.576720
where:
bonds (distance) C4'-P energy: -58.944
bonds (distance) P-C4' energy: -55.871
flat angles C4'-P-C4' energy: -70.644
flat angles P-C4'-P energy: -33.014
tors. eta vs tors. theta energy: -82.104
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: 9, replica: 4
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -1039.794966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.794966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.154762 (E_RNA)
where:
Base-Base interactions energy: -747.576
where: short stacking energy: -305.594
Base-Backbone interact. energy: -1.174
local terms energy: -292.404974
where:
bonds (distance) C4'-P energy: -54.921
bonds (distance) P-C4' energy: -40.947
flat angles C4'-P-C4' energy: -62.611
flat angles P-C4'-P energy: -51.266
tors. eta vs tors. theta energy: -82.659
Dist. restrs. and SS energy: 1.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -998.156130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.156130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.108995 (E_RNA)
where:
Base-Base interactions energy: -708.571
where: short stacking energy: -290.808
Base-Backbone interact. energy: -1.489
local terms energy: -289.049251
where:
bonds (distance) C4'-P energy: -47.831
bonds (distance) P-C4' energy: -40.638
flat angles C4'-P-C4' energy: -68.873
flat angles P-C4'-P energy: -45.410
tors. eta vs tors. theta energy: -86.297
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1356.239928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1356.239928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.632371 (E_RNA)
where:
Base-Base interactions energy: -970.337
where: short stacking energy: -395.772
Base-Backbone interact. energy: -0.153
local terms energy: -386.141887
where:
bonds (distance) C4'-P energy: -65.435
bonds (distance) P-C4' energy: -69.115
flat angles C4'-P-C4' energy: -84.319
flat angles P-C4'-P energy: -56.767
tors. eta vs tors. theta energy: -110.507
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: 2, replica: 9
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -1273.631981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.631981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.596623 (E_RNA)
where:
Base-Base interactions energy: -912.790
where: short stacking energy: -381.382
Base-Backbone interact. energy: 5.386
local terms energy: -367.192447
where:
bonds (distance) C4'-P energy: -73.858
bonds (distance) P-C4' energy: -69.770
flat angles C4'-P-C4' energy: -72.394
flat angles P-C4'-P energy: -50.809
tors. eta vs tors. theta energy: -100.361
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: 3, replica: 7
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -1225.481050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.481050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.289358 (E_RNA)
where:
Base-Base interactions energy: -869.354
where: short stacking energy: -361.803
Base-Backbone interact. energy: -1.303
local terms energy: -355.632286
where:
bonds (distance) C4'-P energy: -60.458
bonds (distance) P-C4' energy: -70.909
flat angles C4'-P-C4' energy: -71.458
flat angles P-C4'-P energy: -53.874
tors. eta vs tors. theta energy: -98.934
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: 4, replica: 5
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -1153.885140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.885140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.343473 (E_RNA)
where:
Base-Base interactions energy: -817.618
where: short stacking energy: -353.116
Base-Backbone interact. energy: 0.382
local terms energy: -337.107492
where:
bonds (distance) C4'-P energy: -52.061
bonds (distance) P-C4' energy: -60.961
flat angles C4'-P-C4' energy: -73.718
flat angles P-C4'-P energy: -50.632
tors. eta vs tors. theta energy: -99.735
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: 8
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -1132.056506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.056506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.239390 (E_RNA)
where:
Base-Base interactions energy: -797.619
where: short stacking energy: -334.721
Base-Backbone interact. energy: -1.655
local terms energy: -333.965777
where:
bonds (distance) C4'-P energy: -59.894
bonds (distance) P-C4' energy: -66.267
flat angles C4'-P-C4' energy: -67.285
flat angles P-C4'-P energy: -46.997
tors. eta vs tors. theta energy: -93.523
Dist. restrs. and SS energy: 1.183 (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: 3
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -1113.046742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.046742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.038997 (E_RNA)
where:
Base-Base interactions energy: -774.566
where: short stacking energy: -322.337
Base-Backbone interact. energy: -0.665
local terms energy: -338.808005
where:
bonds (distance) C4'-P energy: -63.180
bonds (distance) P-C4' energy: -56.186
flat angles C4'-P-C4' energy: -77.809
flat angles P-C4'-P energy: -48.133
tors. eta vs tors. theta energy: -93.499
Dist. restrs. and SS energy: 0.992 (S_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: 448
Temperature: 1.200000
Total energy: -1061.995120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.995120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.339417 (E_RNA)
where:
Base-Base interactions energy: -740.365
where: short stacking energy: -294.215
Base-Backbone interact. energy: -0.579
local terms energy: -322.395666
where:
bonds (distance) C4'-P energy: -52.385
bonds (distance) P-C4' energy: -73.645
flat angles C4'-P-C4' energy: -64.778
flat angles P-C4'-P energy: -48.698
tors. eta vs tors. theta energy: -82.889
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: 8, replica: 2
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -1022.874335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.874335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.324521 (E_RNA)
where:
Base-Base interactions energy: -719.404
where: short stacking energy: -297.526
Base-Backbone interact. energy: 1.092
local terms energy: -309.013490
where:
bonds (distance) C4'-P energy: -56.406
bonds (distance) P-C4' energy: -68.253
flat angles C4'-P-C4' energy: -60.366
flat angles P-C4'-P energy: -43.840
tors. eta vs tors. theta energy: -80.149
Dist. restrs. and SS energy: 4.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -1060.933554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.933554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.971075 (E_RNA)
where:
Base-Base interactions energy: -749.229
where: short stacking energy: -300.560
Base-Backbone interact. energy: -1.890
local terms energy: -311.852182
where:
bonds (distance) C4'-P energy: -54.506
bonds (distance) P-C4' energy: -62.390
flat angles C4'-P-C4' energy: -70.316
flat angles P-C4'-P energy: -30.730
tors. eta vs tors. theta energy: -93.910
Dist. restrs. and SS energy: 2.038 (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: 1
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -1002.005483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.005483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.905563 (E_RNA)
where:
Base-Base interactions energy: -709.860
where: short stacking energy: -282.576
Base-Backbone interact. energy: 0.231
local terms energy: -293.276672
where:
bonds (distance) C4'-P energy: -48.493
bonds (distance) P-C4' energy: -63.591
flat angles C4'-P-C4' energy: -63.001
flat angles P-C4'-P energy: -38.397
tors. eta vs tors. theta energy: -79.795
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1343.482495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1343.482495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1344.406431 (E_RNA)
where:
Base-Base interactions energy: -964.718
where: short stacking energy: -395.883
Base-Backbone interact. energy: -2.093
local terms energy: -377.595397
where:
bonds (distance) C4'-P energy: -61.521
bonds (distance) P-C4' energy: -68.675
flat angles C4'-P-C4' energy: -82.768
flat angles P-C4'-P energy: -57.249
tors. eta vs tors. theta energy: -107.382
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: 9
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -1269.357165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.357165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.454222 (E_RNA)
where:
Base-Base interactions energy: -911.135
where: short stacking energy: -385.006
Base-Backbone interact. energy: -2.182
local terms energy: -357.137791
where:
bonds (distance) C4'-P energy: -67.097
bonds (distance) P-C4' energy: -60.621
flat angles C4'-P-C4' energy: -70.060
flat angles P-C4'-P energy: -55.620
tors. eta vs tors. theta energy: -103.740
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: 3, replica: 7
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -1230.409817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.409817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.857057 (E_RNA)
where:
Base-Base interactions energy: -873.580
where: short stacking energy: -357.459
Base-Backbone interact. energy: -1.549
local terms energy: -356.727875
where:
bonds (distance) C4'-P energy: -57.747
bonds (distance) P-C4' energy: -73.702
flat angles C4'-P-C4' energy: -71.319
flat angles P-C4'-P energy: -49.893
tors. eta vs tors. theta energy: -104.067
Dist. restrs. and SS energy: 1.447 (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: 8
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -1142.859500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.859500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.918393 (E_RNA)
where:
Base-Base interactions energy: -806.171
where: short stacking energy: -326.024
Base-Backbone interact. energy: -1.216
local terms energy: -336.531132
where:
bonds (distance) C4'-P energy: -62.189
bonds (distance) P-C4' energy: -63.720
flat angles C4'-P-C4' energy: -75.846
flat angles P-C4'-P energy: -44.794
tors. eta vs tors. theta energy: -89.982
Dist. restrs. and SS energy: 1.059 (S_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: 449
Temperature: 1.100000
Total energy: -1130.229981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.229981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.688735 (E_RNA)
where:
Base-Base interactions energy: -776.988
where: short stacking energy: -322.404
Base-Backbone interact. energy: -0.782
local terms energy: -352.918048
where:
bonds (distance) C4'-P energy: -59.881
bonds (distance) P-C4' energy: -71.258
flat angles C4'-P-C4' energy: -73.708
flat angles P-C4'-P energy: -48.318
tors. eta vs tors. theta energy: -99.753
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -1126.040498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.040498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.379741 (E_RNA)
where:
Base-Base interactions energy: -791.989
where: short stacking energy: -333.606
Base-Backbone interact. energy: -0.975
local terms energy: -334.415735
where:
bonds (distance) C4'-P energy: -53.090
bonds (distance) P-C4' energy: -60.576
flat angles C4'-P-C4' energy: -75.386
flat angles P-C4'-P energy: -49.934
tors. eta vs tors. theta energy: -95.430
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: 7, replica: 6
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -1056.665082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.665082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.909651 (E_RNA)
where:
Base-Base interactions energy: -733.942
where: short stacking energy: -303.691
Base-Backbone interact. energy: -0.528
local terms energy: -324.439744
where:
bonds (distance) C4'-P energy: -56.627
bonds (distance) P-C4' energy: -66.741
flat angles C4'-P-C4' energy: -72.126
flat angles P-C4'-P energy: -45.024
tors. eta vs tors. theta energy: -83.922
Dist. restrs. and SS energy: 2.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -1058.599222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.599222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.371428 (E_RNA)
where:
Base-Base interactions energy: -764.943
where: short stacking energy: -318.570
Base-Backbone interact. energy: 2.076
local terms energy: -297.503885
where:
bonds (distance) C4'-P energy: -47.111
bonds (distance) P-C4' energy: -52.227
flat angles C4'-P-C4' energy: -58.618
flat angles P-C4'-P energy: -47.433
tors. eta vs tors. theta energy: -92.115
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -998.101143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.101143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.338388 (E_RNA)
where:
Base-Base interactions energy: -720.485
where: short stacking energy: -288.257
Base-Backbone interact. energy: -0.373
local terms energy: -280.480403
where:
bonds (distance) C4'-P energy: -49.398
bonds (distance) P-C4' energy: -48.616
flat angles C4'-P-C4' energy: -66.315
flat angles P-C4'-P energy: -39.544
tors. eta vs tors. theta energy: -76.607
Dist. restrs. and SS energy: 3.237 (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: 1
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -985.323949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.323949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.829085 (E_RNA)
where:
Base-Base interactions energy: -713.247
where: short stacking energy: -293.677
Base-Backbone interact. energy: -1.357
local terms energy: -272.225095
where:
bonds (distance) C4'-P energy: -52.158
bonds (distance) P-C4' energy: -48.810
flat angles C4'-P-C4' energy: -57.104
flat angles P-C4'-P energy: -34.239
tors. eta vs tors. theta energy: -79.913
Dist. restrs. and SS energy: 1.505 (S_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: -1336.693168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.693168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.300789 (E_RNA)
where:
Base-Base interactions energy: -964.022
where: short stacking energy: -385.329
Base-Backbone interact. energy: -2.914
local terms energy: -370.364886
where:
bonds (distance) C4'-P energy: -61.947
bonds (distance) P-C4' energy: -73.410
flat angles C4'-P-C4' energy: -73.269
flat angles P-C4'-P energy: -56.989
tors. eta vs tors. theta energy: -104.749
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: 2, replica: 9
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -1297.006794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1297.006794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1297.375119 (E_RNA)
where:
Base-Base interactions energy: -932.185
where: short stacking energy: -372.566
Base-Backbone interact. energy: 0.651
local terms energy: -365.841282
where:
bonds (distance) C4'-P energy: -71.392
bonds (distance) P-C4' energy: -56.801
flat angles C4'-P-C4' energy: -84.401
flat angles P-C4'-P energy: -50.336
tors. eta vs tors. theta energy: -102.911
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: 7
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -1244.934812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.934812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.347214 (E_RNA)
where:
Base-Base interactions energy: -865.033
where: short stacking energy: -363.972
Base-Backbone interact. energy: -0.567
local terms energy: -379.747210
where:
bonds (distance) C4'-P energy: -60.465
bonds (distance) P-C4' energy: -73.380
flat angles C4'-P-C4' energy: -76.996
flat angles P-C4'-P energy: -55.793
tors. eta vs tors. theta energy: -113.113
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: 450
Temperature: 1.050000
Total energy: -1155.877420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.877420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.581946 (E_RNA)
where:
Base-Base interactions energy: -809.577
where: short stacking energy: -335.270
Base-Backbone interact. energy: -1.093
local terms energy: -345.911923
where:
bonds (distance) C4'-P energy: -55.890
bonds (distance) P-C4' energy: -67.002
flat angles C4'-P-C4' energy: -75.385
flat angles P-C4'-P energy: -57.874
tors. eta vs tors. theta energy: -89.761
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: 5, replica: 3
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -1132.986169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.986169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.753636 (E_RNA)
where:
Base-Base interactions energy: -789.123
where: short stacking energy: -347.413
Base-Backbone interact. energy: -0.837
local terms energy: -343.793824
where:
bonds (distance) C4'-P energy: -50.201
bonds (distance) P-C4' energy: -71.451
flat angles C4'-P-C4' energy: -72.699
flat angles P-C4'-P energy: -50.530
tors. eta vs tors. theta energy: -98.913
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: 6, replica: 5
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -1093.375596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.375596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.929799 (E_RNA)
where:
Base-Base interactions energy: -770.396
where: short stacking energy: -324.644
Base-Backbone interact. energy: 0.537
local terms energy: -325.071393
where:
bonds (distance) C4'-P energy: -60.171
bonds (distance) P-C4' energy: -61.697
flat angles C4'-P-C4' energy: -67.958
flat angles P-C4'-P energy: -37.230
tors. eta vs tors. theta energy: -98.015
Dist. restrs. and SS energy: 1.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -1096.639820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.639820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.741864 (E_RNA)
where:
Base-Base interactions energy: -772.337
where: short stacking energy: -325.008
Base-Backbone interact. energy: -1.830
local terms energy: -323.574818
where:
bonds (distance) C4'-P energy: -60.717
bonds (distance) P-C4' energy: -62.247
flat angles C4'-P-C4' energy: -66.921
flat angles P-C4'-P energy: -43.912
tors. eta vs tors. theta energy: -89.777
Dist. restrs. and SS energy: 1.102 (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: 450
Temperature: 1.250000
Total energy: -1057.130633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.130633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.733128 (E_RNA)
where:
Base-Base interactions energy: -751.347
where: short stacking energy: -312.862
Base-Backbone interact. energy: -1.304
local terms energy: -305.081856
where:
bonds (distance) C4'-P energy: -49.377
bonds (distance) P-C4' energy: -63.459
flat angles C4'-P-C4' energy: -58.578
flat angles P-C4'-P energy: -45.716
tors. eta vs tors. theta energy: -87.952
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -982.349135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.349135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.778587 (E_RNA)
where:
Base-Base interactions energy: -691.033
where: short stacking energy: -282.514
Base-Backbone interact. energy: -0.718
local terms energy: -295.028352
where:
bonds (distance) C4'-P energy: -58.152
bonds (distance) P-C4' energy: -54.593
flat angles C4'-P-C4' energy: -63.684
flat angles P-C4'-P energy: -44.634
tors. eta vs tors. theta energy: -73.966
Dist. restrs. and SS energy: 4.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -1004.256001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.256001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.209093 (E_RNA)
where:
Base-Base interactions energy: -694.933
where: short stacking energy: -274.425
Base-Backbone interact. energy: 0.375
local terms energy: -310.650782
where:
bonds (distance) C4'-P energy: -55.702
bonds (distance) P-C4' energy: -52.172
flat angles C4'-P-C4' energy: -79.321
flat angles P-C4'-P energy: -40.698
tors. eta vs tors. theta energy: -82.758
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1335.163153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.163153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1336.271777 (E_RNA)
where:
Base-Base interactions energy: -953.045
where: short stacking energy: -385.941
Base-Backbone interact. energy: -3.225
local terms energy: -380.001212
where:
bonds (distance) C4'-P energy: -71.032
bonds (distance) P-C4' energy: -63.001
flat angles C4'-P-C4' energy: -81.188
flat angles P-C4'-P energy: -55.988
tors. eta vs tors. theta energy: -108.792
Dist. restrs. and SS energy: 1.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -1268.495951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.495951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.715632 (E_RNA)
where:
Base-Base interactions energy: -906.445
where: short stacking energy: -366.169
Base-Backbone interact. energy: -0.061
local terms energy: -363.208832
where:
bonds (distance) C4'-P energy: -64.717
bonds (distance) P-C4' energy: -61.325
flat angles C4'-P-C4' energy: -83.493
flat angles P-C4'-P energy: -53.405
tors. eta vs tors. theta energy: -100.269
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -1246.898252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.898252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.614473 (E_RNA)
where:
Base-Base interactions energy: -885.439
where: short stacking energy: -364.961
Base-Backbone interact. energy: 0.082
local terms energy: -362.257831
where:
bonds (distance) C4'-P energy: -64.836
bonds (distance) P-C4' energy: -61.389
flat angles C4'-P-C4' energy: -74.563
flat angles P-C4'-P energy: -55.343
tors. eta vs tors. theta energy: -106.126
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: 4, replica: 3
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -1173.924367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.924367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.828266 (E_RNA)
where:
Base-Base interactions energy: -832.828
where: short stacking energy: -354.640
Base-Backbone interact. energy: -1.186
local terms energy: -340.814251
where:
bonds (distance) C4'-P energy: -53.850
bonds (distance) P-C4' energy: -60.527
flat angles C4'-P-C4' energy: -74.837
flat angles P-C4'-P energy: -52.194
tors. eta vs tors. theta energy: -99.406
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: 8
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -1133.492478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.492478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.436628 (E_RNA)
where:
Base-Base interactions energy: -795.932
where: short stacking energy: -318.665
Base-Backbone interact. energy: -0.997
local terms energy: -337.507247
where:
bonds (distance) C4'-P energy: -61.800
bonds (distance) P-C4' energy: -67.150
flat angles C4'-P-C4' energy: -71.539
flat angles P-C4'-P energy: -44.166
tors. eta vs tors. theta energy: -92.853
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: 4
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -1152.909503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.909503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.960681 (E_RNA)
where:
Base-Base interactions energy: -805.469
where: short stacking energy: -331.303
Base-Backbone interact. energy: -1.338
local terms energy: -347.154202
where:
bonds (distance) C4'-P energy: -59.300
bonds (distance) P-C4' energy: -62.710
flat angles C4'-P-C4' energy: -72.961
flat angles P-C4'-P energy: -50.053
tors. eta vs tors. theta energy: -102.131
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: 7, replica: 5
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -1063.992082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.992082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.986045 (E_RNA)
where:
Base-Base interactions energy: -764.605
where: short stacking energy: -317.546
Base-Backbone interact. energy: 0.065
local terms energy: -300.446598
where:
bonds (distance) C4'-P energy: -50.154
bonds (distance) P-C4' energy: -52.066
flat angles C4'-P-C4' energy: -61.916
flat angles P-C4'-P energy: -48.497
tors. eta vs tors. theta energy: -87.812
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: 8, replica: 2
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -1051.403418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.403418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.953032 (E_RNA)
where:
Base-Base interactions energy: -749.091
where: short stacking energy: -302.206
Base-Backbone interact. energy: -1.246
local terms energy: -301.615613
where:
bonds (distance) C4'-P energy: -47.260
bonds (distance) P-C4' energy: -62.826
flat angles C4'-P-C4' energy: -63.474
flat angles P-C4'-P energy: -48.639
tors. eta vs tors. theta energy: -79.415
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: 6
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -1014.371756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.371756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.033320 (E_RNA)
where:
Base-Base interactions energy: -703.043
where: short stacking energy: -307.258
Base-Backbone interact. energy: -0.724
local terms energy: -312.267253
where:
bonds (distance) C4'-P energy: -48.885
bonds (distance) P-C4' energy: -65.188
flat angles C4'-P-C4' energy: -69.059
flat angles P-C4'-P energy: -42.367
tors. eta vs tors. theta energy: -86.768
Dist. restrs. and SS energy: 1.662 (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: 1
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -1023.601385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.601385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.212612 (E_RNA)
where:
Base-Base interactions energy: -718.530
where: short stacking energy: -287.738
Base-Backbone interact. energy: -0.569
local terms energy: -305.113859
where:
bonds (distance) C4'-P energy: -60.559
bonds (distance) P-C4' energy: -59.280
flat angles C4'-P-C4' energy: -60.569
flat angles P-C4'-P energy: -44.132
tors. eta vs tors. theta energy: -80.574
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1331.991646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1331.991646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1332.320712 (E_RNA)
where:
Base-Base interactions energy: -963.365
where: short stacking energy: -392.757
Base-Backbone interact. energy: -2.743
local terms energy: -366.213035
where:
bonds (distance) C4'-P energy: -69.124
bonds (distance) P-C4' energy: -55.833
flat angles C4'-P-C4' energy: -73.614
flat angles P-C4'-P energy: -57.936
tors. eta vs tors. theta energy: -109.706
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: 9
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -1302.796176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1302.796176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.980277 (E_RNA)
where:
Base-Base interactions energy: -932.987
where: short stacking energy: -383.065
Base-Backbone interact. energy: -1.514
local terms energy: -370.450179
where:
bonds (distance) C4'-P energy: -62.882
bonds (distance) P-C4' energy: -73.492
flat angles C4'-P-C4' energy: -71.867
flat angles P-C4'-P energy: -58.624
tors. eta vs tors. theta energy: -103.586
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -1236.771045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.771045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.429061 (E_RNA)
where:
Base-Base interactions energy: -878.616
where: short stacking energy: -364.552
Base-Backbone interact. energy: 0.627
local terms energy: -359.440345
where:
bonds (distance) C4'-P energy: -66.267
bonds (distance) P-C4' energy: -67.119
flat angles C4'-P-C4' energy: -71.781
flat angles P-C4'-P energy: -52.770
tors. eta vs tors. theta energy: -101.502
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: 4, replica: 3
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -1152.174247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.174247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.475257 (E_RNA)
where:
Base-Base interactions energy: -826.187
where: short stacking energy: -332.891
Base-Backbone interact. energy: -1.428
local terms energy: -325.860087
where:
bonds (distance) C4'-P energy: -62.792
bonds (distance) P-C4' energy: -67.848
flat angles C4'-P-C4' energy: -62.047
flat angles P-C4'-P energy: -44.382
tors. eta vs tors. theta energy: -88.790
Dist. restrs. and SS energy: 1.301 (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: 4
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -1172.478779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.478779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.161371 (E_RNA)
where:
Base-Base interactions energy: -830.040
where: short stacking energy: -362.191
Base-Backbone interact. energy: -0.278
local terms energy: -342.842930
where:
bonds (distance) C4'-P energy: -57.183
bonds (distance) P-C4' energy: -55.343
flat angles C4'-P-C4' energy: -71.221
flat angles P-C4'-P energy: -50.367
tors. eta vs tors. theta energy: -108.729
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: 8
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -1097.526969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.526969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.076948 (E_RNA)
where:
Base-Base interactions energy: -776.045
where: short stacking energy: -329.711
Base-Backbone interact. energy: 1.974
local terms energy: -324.005835
where:
bonds (distance) C4'-P energy: -52.078
bonds (distance) P-C4' energy: -60.060
flat angles C4'-P-C4' energy: -72.363
flat angles P-C4'-P energy: -51.058
tors. eta vs tors. theta energy: -88.447
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: 2
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -1088.961061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.961061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.003657 (E_RNA)
where:
Base-Base interactions energy: -787.788
where: short stacking energy: -321.513
Base-Backbone interact. energy: 1.262
local terms energy: -303.477356
where:
bonds (distance) C4'-P energy: -49.684
bonds (distance) P-C4' energy: -52.586
flat angles C4'-P-C4' energy: -68.289
flat angles P-C4'-P energy: -41.090
tors. eta vs tors. theta energy: -91.828
Dist. restrs. and SS energy: 1.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -1050.261328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.261328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.887508 (E_RNA)
where:
Base-Base interactions energy: -740.481
where: short stacking energy: -301.225
Base-Backbone interact. energy: -0.788
local terms energy: -309.617944
where:
bonds (distance) C4'-P energy: -50.687
bonds (distance) P-C4' energy: -67.150
flat angles C4'-P-C4' energy: -76.354
flat angles P-C4'-P energy: -39.734
tors. eta vs tors. theta energy: -75.693
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: 9, replica: 1
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -1053.647879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.647879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.165189 (E_RNA)
where:
Base-Base interactions energy: -758.033
where: short stacking energy: -314.315
Base-Backbone interact. energy: -0.695
local terms energy: -295.437833
where:
bonds (distance) C4'-P energy: -61.151
bonds (distance) P-C4' energy: -39.789
flat angles C4'-P-C4' energy: -69.888
flat angles P-C4'-P energy: -39.472
tors. eta vs tors. theta energy: -85.137
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: 6
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -996.753020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.753020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.871773 (E_RNA)
where:
Base-Base interactions energy: -699.747
where: short stacking energy: -278.619
Base-Backbone interact. energy: -0.331
local terms energy: -297.793760
where:
bonds (distance) C4'-P energy: -47.075
bonds (distance) P-C4' energy: -63.424
flat angles C4'-P-C4' energy: -62.289
flat angles P-C4'-P energy: -42.883
tors. eta vs tors. theta energy: -82.124
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: 1, replica: 10
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1337.933211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1337.933211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1338.378392 (E_RNA)
where:
Base-Base interactions energy: -945.800
where: short stacking energy: -398.143
Base-Backbone interact. energy: -1.572
local terms energy: -391.006613
where:
bonds (distance) C4'-P energy: -68.319
bonds (distance) P-C4' energy: -73.255
flat angles C4'-P-C4' energy: -81.697
flat angles P-C4'-P energy: -53.206
tors. eta vs tors. theta energy: -114.530
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: 9
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -1306.995578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1306.995578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1309.110490 (E_RNA)
where:
Base-Base interactions energy: -937.548
where: short stacking energy: -368.365
Base-Backbone interact. energy: -2.201
local terms energy: -369.361855
where:
bonds (distance) C4'-P energy: -62.724
bonds (distance) P-C4' energy: -70.438
flat angles C4'-P-C4' energy: -78.957
flat angles P-C4'-P energy: -51.741
tors. eta vs tors. theta energy: -105.502
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: 3, replica: 7
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -1240.866813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.866813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.925395 (E_RNA)
where:
Base-Base interactions energy: -877.396
where: short stacking energy: -368.320
Base-Backbone interact. energy: -0.778
local terms energy: -363.751445
where:
bonds (distance) C4'-P energy: -61.631
bonds (distance) P-C4' energy: -69.031
flat angles C4'-P-C4' energy: -75.135
flat angles P-C4'-P energy: -54.922
tors. eta vs tors. theta energy: -103.033
Dist. restrs. and SS energy: 1.059 (S_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: 453
Temperature: 1.050000
Total energy: -1176.131359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.131359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.106233 (E_RNA)
where:
Base-Base interactions energy: -835.174
where: short stacking energy: -351.763
Base-Backbone interact. energy: 0.318
local terms energy: -344.250028
where:
bonds (distance) C4'-P energy: -52.877
bonds (distance) P-C4' energy: -56.392
flat angles C4'-P-C4' energy: -74.247
flat angles P-C4'-P energy: -57.439
tors. eta vs tors. theta energy: -103.295
Dist. restrs. and SS energy: 2.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -1170.548062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.548062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.834115 (E_RNA)
where:
Base-Base interactions energy: -831.520
where: short stacking energy: -347.551
Base-Backbone interact. energy: 1.860
local terms energy: -342.174450
where:
bonds (distance) C4'-P energy: -50.454
bonds (distance) P-C4' energy: -61.341
flat angles C4'-P-C4' energy: -71.234
flat angles P-C4'-P energy: -56.179
tors. eta vs tors. theta energy: -102.966
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: 6, replica: 2
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -1119.695724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.695724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.899443 (E_RNA)
where:
Base-Base interactions energy: -789.419
where: short stacking energy: -319.612
Base-Backbone interact. energy: 0.225
local terms energy: -331.705358
where:
bonds (distance) C4'-P energy: -53.550
bonds (distance) P-C4' energy: -72.515
flat angles C4'-P-C4' energy: -77.312
flat angles P-C4'-P energy: -41.082
tors. eta vs tors. theta energy: -87.247
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -1087.861826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.861826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.178103 (E_RNA)
where:
Base-Base interactions energy: -775.144
where: short stacking energy: -322.657
Base-Backbone interact. energy: -0.512
local terms energy: -313.521754
where:
bonds (distance) C4'-P energy: -53.391
bonds (distance) P-C4' energy: -60.798
flat angles C4'-P-C4' energy: -67.524
flat angles P-C4'-P energy: -37.978
tors. eta vs tors. theta energy: -93.831
Dist. restrs. and SS energy: 1.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -1082.693484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.693484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.377389 (E_RNA)
where:
Base-Base interactions energy: -787.295
where: short stacking energy: -320.517
Base-Backbone interact. energy: -2.000
local terms energy: -294.082133
where:
bonds (distance) C4'-P energy: -56.406
bonds (distance) P-C4' energy: -44.994
flat angles C4'-P-C4' energy: -57.050
flat angles P-C4'-P energy: -39.682
tors. eta vs tors. theta energy: -95.950
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: 9, replica: 5
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -1035.341539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.341539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.738000 (E_RNA)
where:
Base-Base interactions energy: -731.031
where: short stacking energy: -308.286
Base-Backbone interact. energy: 2.251
local terms energy: -307.958301
where:
bonds (distance) C4'-P energy: -65.337
bonds (distance) P-C4' energy: -59.940
flat angles C4'-P-C4' energy: -56.146
flat angles P-C4'-P energy: -43.039
tors. eta vs tors. theta energy: -83.496
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -1000.095052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.095052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.534058 (E_RNA)
where:
Base-Base interactions energy: -726.305
where: short stacking energy: -293.746
Base-Backbone interact. energy: -1.714
local terms energy: -273.514478
where:
bonds (distance) C4'-P energy: -43.740
bonds (distance) P-C4' energy: -54.857
flat angles C4'-P-C4' energy: -57.691
flat angles P-C4'-P energy: -39.262
tors. eta vs tors. theta energy: -77.965
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: 1, replica: 9
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -1325.462198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.462198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.144679 (E_RNA)
where:
Base-Base interactions energy: -964.179
where: short stacking energy: -396.415
Base-Backbone interact. energy: -1.132
local terms energy: -360.832916
where:
bonds (distance) C4'-P energy: -58.127
bonds (distance) P-C4' energy: -63.135
flat angles C4'-P-C4' energy: -84.863
flat angles P-C4'-P energy: -51.191
tors. eta vs tors. theta energy: -103.517
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: 2, replica: 10
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -1320.102796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.102796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.642453 (E_RNA)
where:
Base-Base interactions energy: -938.174
where: short stacking energy: -385.504
Base-Backbone interact. energy: -2.968
local terms energy: -379.500609
where:
bonds (distance) C4'-P energy: -64.687
bonds (distance) P-C4' energy: -63.459
flat angles C4'-P-C4' energy: -79.890
flat angles P-C4'-P energy: -56.453
tors. eta vs tors. theta energy: -115.012
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -1257.192935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.192935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.191885 (E_RNA)
where:
Base-Base interactions energy: -892.905
where: short stacking energy: -373.767
Base-Backbone interact. energy: -0.865
local terms energy: -365.421750
where:
bonds (distance) C4'-P energy: -56.421
bonds (distance) P-C4' energy: -65.382
flat angles C4'-P-C4' energy: -76.195
flat angles P-C4'-P energy: -57.452
tors. eta vs tors. theta energy: -109.971
Dist. restrs. and SS energy: 1.999 (S_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: 454
Temperature: 1.050000
Total energy: -1179.518061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.518061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.587037 (E_RNA)
where:
Base-Base interactions energy: -838.736
where: short stacking energy: -339.122
Base-Backbone interact. energy: -0.730
local terms energy: -341.120291
where:
bonds (distance) C4'-P energy: -64.113
bonds (distance) P-C4' energy: -55.980
flat angles C4'-P-C4' energy: -74.900
flat angles P-C4'-P energy: -51.775
tors. eta vs tors. theta energy: -94.352
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: 5, replica: 2
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -1141.225404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.225404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.473757 (E_RNA)
where:
Base-Base interactions energy: -806.333
where: short stacking energy: -327.506
Base-Backbone interact. energy: -1.422
local terms energy: -334.719192
where:
bonds (distance) C4'-P energy: -53.217
bonds (distance) P-C4' energy: -70.179
flat angles C4'-P-C4' energy: -70.184
flat angles P-C4'-P energy: -50.956
tors. eta vs tors. theta energy: -90.183
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: 6, replica: 4
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -1143.286912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.286912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.513225 (E_RNA)
where:
Base-Base interactions energy: -835.316
where: short stacking energy: -347.020
Base-Backbone interact. energy: -1.349
local terms energy: -307.848255
where:
bonds (distance) C4'-P energy: -40.065
bonds (distance) P-C4' energy: -61.268
flat angles C4'-P-C4' energy: -67.099
flat angles P-C4'-P energy: -41.248
tors. eta vs tors. theta energy: -98.168
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: 7, replica: 1
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -1085.660954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.660954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.036587 (E_RNA)
where:
Base-Base interactions energy: -746.946
where: short stacking energy: -315.580
Base-Backbone interact. energy: 1.386
local terms energy: -341.476820
where:
bonds (distance) C4'-P energy: -58.538
bonds (distance) P-C4' energy: -67.975
flat angles C4'-P-C4' energy: -76.120
flat angles P-C4'-P energy: -48.734
tors. eta vs tors. theta energy: -90.110
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: 8
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -1029.366637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.366637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.474072 (E_RNA)
where:
Base-Base interactions energy: -719.356
where: short stacking energy: -284.479
Base-Backbone interact. energy: -1.419
local terms energy: -309.698484
where:
bonds (distance) C4'-P energy: -60.754
bonds (distance) P-C4' energy: -65.798
flat angles C4'-P-C4' energy: -59.915
flat angles P-C4'-P energy: -46.502
tors. eta vs tors. theta energy: -76.730
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: 9, replica: 5
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -996.121058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.121058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.037043 (E_RNA)
where:
Base-Base interactions energy: -721.977
where: short stacking energy: -291.623
Base-Backbone interact. energy: -0.184
local terms energy: -275.876321
where:
bonds (distance) C4'-P energy: -62.541
bonds (distance) P-C4' energy: -49.055
flat angles C4'-P-C4' energy: -58.065
flat angles P-C4'-P energy: -36.726
tors. eta vs tors. theta energy: -69.488
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: 10, replica: 6
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -977.254164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.254164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.009973 (E_RNA)
where:
Base-Base interactions energy: -696.440
where: short stacking energy: -278.811
Base-Backbone interact. energy: 1.626
local terms energy: -284.195894
where:
bonds (distance) C4'-P energy: -55.760
bonds (distance) P-C4' energy: -57.876
flat angles C4'-P-C4' energy: -54.140
flat angles P-C4'-P energy: -35.115
tors. eta vs tors. theta energy: -81.305
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: 1, replica: 9
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -1320.138335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.138335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1320.696652 (E_RNA)
where:
Base-Base interactions energy: -952.246
where: short stacking energy: -364.260
Base-Backbone interact. energy: -1.488
local terms energy: -366.962593
where:
bonds (distance) C4'-P energy: -63.130
bonds (distance) P-C4' energy: -71.526
flat angles C4'-P-C4' energy: -78.857
flat angles P-C4'-P energy: -48.656
tors. eta vs tors. theta energy: -104.793
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: 2, replica: 10
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -1336.698809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1336.698809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1337.623820 (E_RNA)
where:
Base-Base interactions energy: -953.671
where: short stacking energy: -384.351
Base-Backbone interact. energy: -3.057
local terms energy: -380.895377
where:
bonds (distance) C4'-P energy: -68.820
bonds (distance) P-C4' energy: -66.318
flat angles C4'-P-C4' energy: -80.790
flat angles P-C4'-P energy: -51.887
tors. eta vs tors. theta energy: -113.081
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -1242.958329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.958329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.168247 (E_RNA)
where:
Base-Base interactions energy: -880.641
where: short stacking energy: -361.331
Base-Backbone interact. energy: -0.155
local terms energy: -362.372173
where:
bonds (distance) C4'-P energy: -63.531
bonds (distance) P-C4' energy: -65.852
flat angles C4'-P-C4' energy: -74.551
flat angles P-C4'-P energy: -55.112
tors. eta vs tors. theta energy: -103.325
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: 2
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -1162.712233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.712233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.704703 (E_RNA)
where:
Base-Base interactions energy: -817.055
where: short stacking energy: -336.714
Base-Backbone interact. energy: 0.255
local terms energy: -347.905448
where:
bonds (distance) C4'-P energy: -58.461
bonds (distance) P-C4' energy: -74.939
flat angles C4'-P-C4' energy: -71.145
flat angles P-C4'-P energy: -49.138
tors. eta vs tors. theta energy: -94.222
Dist. restrs. and SS energy: 1.992 (S_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: -1176.634087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.634087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.738792 (E_RNA)
where:
Base-Base interactions energy: -835.590
where: short stacking energy: -338.953
Base-Backbone interact. energy: 1.877
local terms energy: -344.026173
where:
bonds (distance) C4'-P energy: -64.731
bonds (distance) P-C4' energy: -60.513
flat angles C4'-P-C4' energy: -68.745
flat angles P-C4'-P energy: -52.184
tors. eta vs tors. theta energy: -97.854
Dist. restrs. and SS energy: 1.105 (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: 4
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -1129.953582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.953582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.900312 (E_RNA)
where:
Base-Base interactions energy: -793.006
where: short stacking energy: -342.186
Base-Backbone interact. energy: -0.079
local terms energy: -337.816046
where:
bonds (distance) C4'-P energy: -63.379
bonds (distance) P-C4' energy: -54.190
flat angles C4'-P-C4' energy: -70.672
flat angles P-C4'-P energy: -50.723
tors. eta vs tors. theta energy: -98.851
Dist. restrs. and SS energy: 0.947 (S_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: 455
Temperature: 1.200000
Total energy: -1114.966506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.966506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.016221 (E_RNA)
where:
Base-Base interactions energy: -809.943
where: short stacking energy: -313.131
Base-Backbone interact. energy: -0.999
local terms energy: -305.074057
where:
bonds (distance) C4'-P energy: -48.057
bonds (distance) P-C4' energy: -57.837
flat angles C4'-P-C4' energy: -65.231
flat angles P-C4'-P energy: -55.144
tors. eta vs tors. theta energy: -78.805
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: 8
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -1044.825508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.825508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.927918 (E_RNA)
where:
Base-Base interactions energy: -728.986
where: short stacking energy: -289.652
Base-Backbone interact. energy: 1.174
local terms energy: -318.116053
where:
bonds (distance) C4'-P energy: -64.446
bonds (distance) P-C4' energy: -57.474
flat angles C4'-P-C4' energy: -71.646
flat angles P-C4'-P energy: -44.321
tors. eta vs tors. theta energy: -80.229
Dist. restrs. and SS energy: 1.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -988.627193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.627193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.462433 (E_RNA)
where:
Base-Base interactions energy: -709.380
where: short stacking energy: -280.430
Base-Backbone interact. energy: -1.052
local terms energy: -279.029668
where:
bonds (distance) C4'-P energy: -57.449
bonds (distance) P-C4' energy: -50.367
flat angles C4'-P-C4' energy: -64.598
flat angles P-C4'-P energy: -33.366
tors. eta vs tors. theta energy: -73.250
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: 10, replica: 6
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -994.103323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.103323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.117311 (E_RNA)
where:
Base-Base interactions energy: -714.826
where: short stacking energy: -293.480
Base-Backbone interact. energy: -0.009
local terms energy: -282.282469
where:
bonds (distance) C4'-P energy: -49.042
bonds (distance) P-C4' energy: -55.161
flat angles C4'-P-C4' energy: -57.122
flat angles P-C4'-P energy: -35.437
tors. eta vs tors. theta energy: -85.521
Dist. restrs. and SS energy: 3.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -1370.010209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1370.010209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1370.308420 (E_RNA)
where:
Base-Base interactions energy: -977.779
where: short stacking energy: -399.981
Base-Backbone interact. energy: -3.436
local terms energy: -389.094207
where:
bonds (distance) C4'-P energy: -64.306
bonds (distance) P-C4' energy: -74.965
flat angles C4'-P-C4' energy: -82.239
flat angles P-C4'-P energy: -54.299
tors. eta vs tors. theta energy: -113.285
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: 9
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -1303.205187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.205187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1303.567383 (E_RNA)
where:
Base-Base interactions energy: -947.948
where: short stacking energy: -373.714
Base-Backbone interact. energy: -0.613
local terms energy: -355.006255
where:
bonds (distance) C4'-P energy: -63.434
bonds (distance) P-C4' energy: -64.173
flat angles C4'-P-C4' energy: -73.449
flat angles P-C4'-P energy: -52.386
tors. eta vs tors. theta energy: -101.565
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: 7
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -1244.718677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.718677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.036137 (E_RNA)
where:
Base-Base interactions energy: -883.804
where: short stacking energy: -361.075
Base-Backbone interact. energy: -1.576
local terms energy: -360.656107
where:
bonds (distance) C4'-P energy: -63.642
bonds (distance) P-C4' energy: -61.456
flat angles C4'-P-C4' energy: -82.750
flat angles P-C4'-P energy: -48.524
tors. eta vs tors. theta energy: -104.284
Dist. restrs. and SS energy: 1.317 (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: 2
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -1168.175047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.175047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.459191 (E_RNA)
where:
Base-Base interactions energy: -809.345
where: short stacking energy: -342.424
Base-Backbone interact. energy: -0.617
local terms energy: -359.496835
where:
bonds (distance) C4'-P energy: -55.637
bonds (distance) P-C4' energy: -78.349
flat angles C4'-P-C4' energy: -75.337
flat angles P-C4'-P energy: -49.063
tors. eta vs tors. theta energy: -101.110
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: 5, replica: 4
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -1115.062950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.062950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.817800 (E_RNA)
where:
Base-Base interactions energy: -786.411
where: short stacking energy: -325.805
Base-Backbone interact. energy: -0.756
local terms energy: -329.650664
where:
bonds (distance) C4'-P energy: -57.107
bonds (distance) P-C4' energy: -61.068
flat angles C4'-P-C4' energy: -69.668
flat angles P-C4'-P energy: -50.416
tors. eta vs tors. theta energy: -91.392
Dist. restrs. and SS energy: 1.755 (S_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: 456
Temperature: 1.150000
Total energy: -1123.212661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.212661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.850582 (E_RNA)
where:
Base-Base interactions energy: -802.856
where: short stacking energy: -336.652
Base-Backbone interact. energy: 3.661
local terms energy: -324.655224
where:
bonds (distance) C4'-P energy: -57.566
bonds (distance) P-C4' energy: -67.178
flat angles C4'-P-C4' energy: -66.221
flat angles P-C4'-P energy: -46.471
tors. eta vs tors. theta energy: -87.220
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: 1
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -1109.305162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.305162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.230038 (E_RNA)
where:
Base-Base interactions energy: -794.880
where: short stacking energy: -322.661
Base-Backbone interact. energy: -0.870
local terms energy: -314.479652
where:
bonds (distance) C4'-P energy: -53.334
bonds (distance) P-C4' energy: -53.829
flat angles C4'-P-C4' energy: -69.264
flat angles P-C4'-P energy: -45.232
tors. eta vs tors. theta energy: -92.821
Dist. restrs. and SS energy: 0.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -1034.564747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.564747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.353979 (E_RNA)
where:
Base-Base interactions energy: -750.195
where: short stacking energy: -297.070
Base-Backbone interact. energy: 0.300
local terms energy: -285.458170
where:
bonds (distance) C4'-P energy: -60.848
bonds (distance) P-C4' energy: -52.600
flat angles C4'-P-C4' energy: -62.724
flat angles P-C4'-P energy: -29.467
tors. eta vs tors. theta energy: -79.820
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -1001.149741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.149741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.355835 (E_RNA)
where:
Base-Base interactions energy: -704.219
where: short stacking energy: -289.614
Base-Backbone interact. energy: -0.572
local terms energy: -297.564521
where:
bonds (distance) C4'-P energy: -54.775
bonds (distance) P-C4' energy: -53.861
flat angles C4'-P-C4' energy: -60.955
flat angles P-C4'-P energy: -37.374
tors. eta vs tors. theta energy: -90.599
Dist. restrs. and SS energy: 1.206 (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: 5
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -989.667669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.667669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.087646 (E_RNA)
where:
Base-Base interactions energy: -698.689
where: short stacking energy: -281.651
Base-Backbone interact. energy: -0.842
local terms energy: -291.556620
where:
bonds (distance) C4'-P energy: -50.978
bonds (distance) P-C4' energy: -52.837
flat angles C4'-P-C4' energy: -69.451
flat angles P-C4'-P energy: -41.288
tors. eta vs tors. theta energy: -77.003
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: 10
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1355.325557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1355.325557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1356.046370 (E_RNA)
where:
Base-Base interactions energy: -979.157
where: short stacking energy: -401.354
Base-Backbone interact. energy: -3.545
local terms energy: -373.344161
where:
bonds (distance) C4'-P energy: -61.402
bonds (distance) P-C4' energy: -61.530
flat angles C4'-P-C4' energy: -81.002
flat angles P-C4'-P energy: -55.210
tors. eta vs tors. theta energy: -114.200
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: 2, replica: 9
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -1304.806234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1304.806234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1305.729248 (E_RNA)
where:
Base-Base interactions energy: -947.261
where: short stacking energy: -380.087
Base-Backbone interact. energy: -1.743
local terms energy: -356.725314
where:
bonds (distance) C4'-P energy: -54.275
bonds (distance) P-C4' energy: -65.699
flat angles C4'-P-C4' energy: -79.251
flat angles P-C4'-P energy: -55.786
tors. eta vs tors. theta energy: -101.714
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -1249.293422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.293422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.501465 (E_RNA)
where:
Base-Base interactions energy: -869.427
where: short stacking energy: -363.950
Base-Backbone interact. energy: -1.060
local terms energy: -380.014194
where:
bonds (distance) C4'-P energy: -61.643
bonds (distance) P-C4' energy: -68.973
flat angles C4'-P-C4' energy: -80.058
flat angles P-C4'-P energy: -63.045
tors. eta vs tors. theta energy: -106.295
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -1186.124485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.124485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.029651 (E_RNA)
where:
Base-Base interactions energy: -829.066
where: short stacking energy: -334.544
Base-Backbone interact. energy: -1.689
local terms energy: -357.274473
where:
bonds (distance) C4'-P energy: -72.754
bonds (distance) P-C4' energy: -68.730
flat angles C4'-P-C4' energy: -71.830
flat angles P-C4'-P energy: -49.296
tors. eta vs tors. theta energy: -94.664
Dist. restrs. and SS energy: 1.905 (S_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: 457
Temperature: 1.100000
Total energy: -1158.578869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.578869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.141685 (E_RNA)
where:
Base-Base interactions energy: -811.452
where: short stacking energy: -339.391
Base-Backbone interact. energy: -0.468
local terms energy: -348.221829
where:
bonds (distance) C4'-P energy: -64.518
bonds (distance) P-C4' energy: -56.452
flat angles C4'-P-C4' energy: -73.318
flat angles P-C4'-P energy: -52.065
tors. eta vs tors. theta energy: -101.870
Dist. restrs. and SS energy: 1.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -1130.528367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.528367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.851096 (E_RNA)
where:
Base-Base interactions energy: -792.888
where: short stacking energy: -316.487
Base-Backbone interact. energy: 0.548
local terms energy: -339.510638
where:
bonds (distance) C4'-P energy: -67.199
bonds (distance) P-C4' energy: -62.991
flat angles C4'-P-C4' energy: -74.838
flat angles P-C4'-P energy: -40.653
tors. eta vs tors. theta energy: -93.830
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: 1
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -1082.909940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.909940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.617616 (E_RNA)
where:
Base-Base interactions energy: -766.816
where: short stacking energy: -314.191
Base-Backbone interact. energy: -0.383
local terms energy: -317.418242
where:
bonds (distance) C4'-P energy: -55.291
bonds (distance) P-C4' energy: -65.855
flat angles C4'-P-C4' energy: -69.925
flat angles P-C4'-P energy: -54.687
tors. eta vs tors. theta energy: -71.660
Dist. restrs. and SS energy: 1.708 (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: 6
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -1010.015783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.015783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.566497 (E_RNA)
where:
Base-Base interactions energy: -715.146
where: short stacking energy: -289.468
Base-Backbone interact. energy: 3.127
local terms energy: -299.547448
where:
bonds (distance) C4'-P energy: -57.209
bonds (distance) P-C4' energy: -63.420
flat angles C4'-P-C4' energy: -69.092
flat angles P-C4'-P energy: -36.938
tors. eta vs tors. theta energy: -72.889
Dist. restrs. and SS energy: 1.551 (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: 8
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -1003.703469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.703469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.780834 (E_RNA)
where:
Base-Base interactions energy: -718.575
where: short stacking energy: -298.861
Base-Backbone interact. energy: -1.299
local terms energy: -284.907247
where:
bonds (distance) C4'-P energy: -54.983
bonds (distance) P-C4' energy: -51.073
flat angles C4'-P-C4' energy: -62.292
flat angles P-C4'-P energy: -37.533
tors. eta vs tors. theta energy: -79.026
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: 5
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -973.595741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.595741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.618824 (E_RNA)
where:
Base-Base interactions energy: -695.842
where: short stacking energy: -283.532
Base-Backbone interact. energy: 0.968
local terms energy: -279.744665
where:
bonds (distance) C4'-P energy: -55.922
bonds (distance) P-C4' energy: -67.022
flat angles C4'-P-C4' energy: -51.510
flat angles P-C4'-P energy: -39.734
tors. eta vs tors. theta energy: -65.558
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: 10
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -1363.416749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1363.416749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1363.778261 (E_RNA)
where:
Base-Base interactions energy: -964.192
where: short stacking energy: -394.110
Base-Backbone interact. energy: -3.070
local terms energy: -396.517152
where:
bonds (distance) C4'-P energy: -69.934
bonds (distance) P-C4' energy: -69.705
flat angles C4'-P-C4' energy: -78.608
flat angles P-C4'-P energy: -63.277
tors. eta vs tors. theta energy: -114.994
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: 2, replica: 9
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -1307.322250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1307.322250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1308.120788 (E_RNA)
where:
Base-Base interactions energy: -948.063
where: short stacking energy: -370.816
Base-Backbone interact. energy: -0.644
local terms energy: -360.089840
where:
bonds (distance) C4'-P energy: -61.741
bonds (distance) P-C4' energy: -61.247
flat angles C4'-P-C4' energy: -77.393
flat angles P-C4'-P energy: -54.396
tors. eta vs tors. theta energy: -105.313
Dist. restrs. and SS energy: 0.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -1217.804343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.804343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.117224 (E_RNA)
where:
Base-Base interactions energy: -846.773
where: short stacking energy: -360.350
Base-Backbone interact. energy: -0.648
local terms energy: -372.696267
where:
bonds (distance) C4'-P energy: -69.528
bonds (distance) P-C4' energy: -68.198
flat angles C4'-P-C4' energy: -77.219
flat angles P-C4'-P energy: -49.186
tors. eta vs tors. theta energy: -108.565
Dist. restrs. and SS energy: 2.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -1168.395896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.395896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.718167 (E_RNA)
where:
Base-Base interactions energy: -822.721
where: short stacking energy: -340.054
Base-Backbone interact. energy: -1.846
local terms energy: -345.151091
where:
bonds (distance) C4'-P energy: -67.838
bonds (distance) P-C4' energy: -63.734
flat angles C4'-P-C4' energy: -68.210
flat angles P-C4'-P energy: -44.979
tors. eta vs tors. theta energy: -100.391
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -1146.284665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.284665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.548019 (E_RNA)
where:
Base-Base interactions energy: -800.399
where: short stacking energy: -341.551
Base-Backbone interact. energy: 2.417
local terms energy: -350.566661
where:
bonds (distance) C4'-P energy: -66.066
bonds (distance) P-C4' energy: -68.121
flat angles C4'-P-C4' energy: -68.435
flat angles P-C4'-P energy: -47.258
tors. eta vs tors. theta energy: -100.688
Dist. restrs. and SS energy: 2.263 (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: 4
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -1113.985845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.985845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.477043 (E_RNA)
where:
Base-Base interactions energy: -777.969
where: short stacking energy: -329.653
Base-Backbone interact. energy: -0.706
local terms energy: -336.802136
where:
bonds (distance) C4'-P energy: -60.924
bonds (distance) P-C4' energy: -65.583
flat angles C4'-P-C4' energy: -68.321
flat angles P-C4'-P energy: -45.845
tors. eta vs tors. theta energy: -96.130
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: 7, replica: 1
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -1079.416731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.416731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.211057 (E_RNA)
where:
Base-Base interactions energy: -760.088
where: short stacking energy: -320.668
Base-Backbone interact. energy: -1.151
local terms energy: -319.972373
where:
bonds (distance) C4'-P energy: -51.610
bonds (distance) P-C4' energy: -67.804
flat angles C4'-P-C4' energy: -61.980
flat angles P-C4'-P energy: -54.926
tors. eta vs tors. theta energy: -83.653
Dist. restrs. and SS energy: 1.794 (S_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: -1016.900264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.900264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.703544 (E_RNA)
where:
Base-Base interactions energy: -703.837
where: short stacking energy: -286.093
Base-Backbone interact. energy: -0.742
local terms energy: -313.123618
where:
bonds (distance) C4'-P energy: -55.001
bonds (distance) P-C4' energy: -62.654
flat angles C4'-P-C4' energy: -65.325
flat angles P-C4'-P energy: -48.442
tors. eta vs tors. theta energy: -81.702
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: 9, replica: 5
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -965.959813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.959813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.130429 (E_RNA)
where:
Base-Base interactions energy: -699.799
where: short stacking energy: -281.000
Base-Backbone interact. energy: 0.053
local terms energy: -270.385022
where:
bonds (distance) C4'-P energy: -48.318
bonds (distance) P-C4' energy: -49.238
flat angles C4'-P-C4' energy: -50.495
flat angles P-C4'-P energy: -42.555
tors. eta vs tors. theta energy: -79.779
Dist. restrs. and SS energy: 4.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -979.872136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.872136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.418939 (E_RNA)
where:
Base-Base interactions energy: -698.652
where: short stacking energy: -284.334
Base-Backbone interact. energy: -1.111
local terms energy: -280.655603
where:
bonds (distance) C4'-P energy: -57.676
bonds (distance) P-C4' energy: -50.127
flat angles C4'-P-C4' energy: -63.762
flat angles P-C4'-P energy: -38.146
tors. eta vs tors. theta energy: -70.945
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1335.339921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1335.339921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1335.891718 (E_RNA)
where:
Base-Base interactions energy: -958.350
where: short stacking energy: -391.523
Base-Backbone interact. energy: -3.787
local terms energy: -373.755185
where:
bonds (distance) C4'-P energy: -70.170
bonds (distance) P-C4' energy: -67.475
flat angles C4'-P-C4' energy: -75.450
flat angles P-C4'-P energy: -57.473
tors. eta vs tors. theta energy: -103.187
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: 2, replica: 9
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -1295.639800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1295.639800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.938123 (E_RNA)
where:
Base-Base interactions energy: -935.494
where: short stacking energy: -370.150
Base-Backbone interact. energy: -0.355
local terms energy: -361.089207
where:
bonds (distance) C4'-P energy: -61.822
bonds (distance) P-C4' energy: -71.430
flat angles C4'-P-C4' energy: -73.259
flat angles P-C4'-P energy: -52.759
tors. eta vs tors. theta energy: -101.819
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: 3, replica: 7
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -1230.135629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.135629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.496130 (E_RNA)
where:
Base-Base interactions energy: -856.374
where: short stacking energy: -355.056
Base-Backbone interact. energy: -0.422
local terms energy: -373.699742
where:
bonds (distance) C4'-P energy: -65.681
bonds (distance) P-C4' energy: -69.858
flat angles C4'-P-C4' energy: -76.072
flat angles P-C4'-P energy: -60.355
tors. eta vs tors. theta energy: -101.734
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: 459
Temperature: 1.050000
Total energy: -1192.416769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.416769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.300690 (E_RNA)
where:
Base-Base interactions energy: -838.758
where: short stacking energy: -356.132
Base-Backbone interact. energy: 0.190
local terms energy: -354.732327
where:
bonds (distance) C4'-P energy: -61.360
bonds (distance) P-C4' energy: -74.585
flat angles C4'-P-C4' energy: -70.282
flat angles P-C4'-P energy: -40.097
tors. eta vs tors. theta energy: -108.408
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: 5, replica: 3
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -1132.721518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.721518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.413181 (E_RNA)
where:
Base-Base interactions energy: -801.491
where: short stacking energy: -325.478
Base-Backbone interact. energy: -0.520
local terms energy: -332.402782
where:
bonds (distance) C4'-P energy: -56.764
bonds (distance) P-C4' energy: -59.349
flat angles C4'-P-C4' energy: -74.051
flat angles P-C4'-P energy: -48.989
tors. eta vs tors. theta energy: -93.249
Dist. restrs. and SS energy: 1.692 (S_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: 459
Temperature: 1.150000
Total energy: -1118.717648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.717648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.403203 (E_RNA)
where:
Base-Base interactions energy: -781.826
where: short stacking energy: -337.764
Base-Backbone interact. energy: -1.567
local terms energy: -336.010951
where:
bonds (distance) C4'-P energy: -63.652
bonds (distance) P-C4' energy: -59.403
flat angles C4'-P-C4' energy: -71.702
flat angles P-C4'-P energy: -48.706
tors. eta vs tors. theta energy: -92.548
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -1075.916218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.916218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.552389 (E_RNA)
where:
Base-Base interactions energy: -753.471
where: short stacking energy: -298.678
Base-Backbone interact. energy: -0.028
local terms energy: -324.053453
where:
bonds (distance) C4'-P energy: -59.785
bonds (distance) P-C4' energy: -58.016
flat angles C4'-P-C4' energy: -67.556
flat angles P-C4'-P energy: -55.710
tors. eta vs tors. theta energy: -82.986
Dist. restrs. and SS energy: 1.636 (S_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: 459
Temperature: 1.250000
Total energy: -1041.519397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.519397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.258563 (E_RNA)
where:
Base-Base interactions energy: -725.077
where: short stacking energy: -313.134
Base-Backbone interact. energy: -1.526
local terms energy: -316.655110
where:
bonds (distance) C4'-P energy: -56.772
bonds (distance) P-C4' energy: -60.278
flat angles C4'-P-C4' energy: -69.031
flat angles P-C4'-P energy: -44.505
tors. eta vs tors. theta energy: -86.069
Dist. restrs. and SS energy: 1.739 (S_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: 459
Temperature: 1.300000
Total energy: -1025.571688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.571688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.041802 (E_RNA)
where:
Base-Base interactions energy: -734.437
where: short stacking energy: -307.414
Base-Backbone interact. energy: -0.254
local terms energy: -291.350089
where:
bonds (distance) C4'-P energy: -49.003
bonds (distance) P-C4' energy: -57.540
flat angles C4'-P-C4' energy: -64.751
flat angles P-C4'-P energy: -43.672
tors. eta vs tors. theta energy: -76.384
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -1018.846618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.846618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.568485 (E_RNA)
where:
Base-Base interactions energy: -718.248
where: short stacking energy: -294.689
Base-Backbone interact. energy: 2.913
local terms energy: -304.233751
where:
bonds (distance) C4'-P energy: -50.838
bonds (distance) P-C4' energy: -59.076
flat angles C4'-P-C4' energy: -66.929
flat angles P-C4'-P energy: -46.781
tors. eta vs tors. theta energy: -80.610
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: 1, replica: 9
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -1320.927613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1320.927613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1321.836676 (E_RNA)
where:
Base-Base interactions energy: -941.489
where: short stacking energy: -361.021
Base-Backbone interact. energy: -0.835
local terms energy: -379.934876
where:
bonds (distance) C4'-P energy: -61.375
bonds (distance) P-C4' energy: -77.425
flat angles C4'-P-C4' energy: -81.885
flat angles P-C4'-P energy: -56.981
tors. eta vs tors. theta energy: -102.270
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -1318.569769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1318.569769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1319.077846 (E_RNA)
where:
Base-Base interactions energy: -941.047
where: short stacking energy: -370.989
Base-Backbone interact. energy: -2.257
local terms energy: -375.773518
where:
bonds (distance) C4'-P energy: -63.033
bonds (distance) P-C4' energy: -68.563
flat angles C4'-P-C4' energy: -79.363
flat angles P-C4'-P energy: -52.813
tors. eta vs tors. theta energy: -112.001
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: 3, replica: 7
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -1240.999525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.999525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.847580 (E_RNA)
where:
Base-Base interactions energy: -867.900
where: short stacking energy: -357.073
Base-Backbone interact. energy: -0.733
local terms energy: -373.214779
where:
bonds (distance) C4'-P energy: -67.552
bonds (distance) P-C4' energy: -71.911
flat angles C4'-P-C4' energy: -76.383
flat angles P-C4'-P energy: -59.713
tors. eta vs tors. theta energy: -97.655
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: 4, replica: 2
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -1174.782440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.782440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.629929 (E_RNA)
where:
Base-Base interactions energy: -830.305
where: short stacking energy: -345.323
Base-Backbone interact. energy: -2.214
local terms energy: -343.110630
where:
bonds (distance) C4'-P energy: -51.627
bonds (distance) P-C4' energy: -58.381
flat angles C4'-P-C4' energy: -72.582
flat angles P-C4'-P energy: -60.829
tors. eta vs tors. theta energy: -99.692
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: 5, replica: 3
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -1134.138758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.138758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.261607 (E_RNA)
where:
Base-Base interactions energy: -811.340
where: short stacking energy: -331.708
Base-Backbone interact. energy: -0.565
local terms energy: -324.356520
where:
bonds (distance) C4'-P energy: -59.036
bonds (distance) P-C4' energy: -68.083
flat angles C4'-P-C4' energy: -63.949
flat angles P-C4'-P energy: -49.973
tors. eta vs tors. theta energy: -83.317
Dist. restrs. and SS energy: 2.123 (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: 4
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -1139.391503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.391503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.806195 (E_RNA)
where:
Base-Base interactions energy: -810.358
where: short stacking energy: -347.031
Base-Backbone interact. energy: -0.284
local terms energy: -329.164048
where:
bonds (distance) C4'-P energy: -42.042
bonds (distance) P-C4' energy: -68.484
flat angles C4'-P-C4' energy: -63.575
flat angles P-C4'-P energy: -53.037
tors. eta vs tors. theta energy: -102.028
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: 1
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -1098.251982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.251982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.291011 (E_RNA)
where:
Base-Base interactions energy: -768.930
where: short stacking energy: -306.931
Base-Backbone interact. energy: -0.434
local terms energy: -329.927045
where:
bonds (distance) C4'-P energy: -68.942
bonds (distance) P-C4' energy: -53.309
flat angles C4'-P-C4' energy: -70.133
flat angles P-C4'-P energy: -51.969
tors. eta vs tors. theta energy: -85.575
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: 8, replica: 6
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -1022.982582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.982582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.762594 (E_RNA)
where:
Base-Base interactions energy: -718.378
where: short stacking energy: -294.227
Base-Backbone interact. energy: -0.545
local terms energy: -304.839518
where:
bonds (distance) C4'-P energy: -62.127
bonds (distance) P-C4' energy: -60.057
flat angles C4'-P-C4' energy: -66.698
flat angles P-C4'-P energy: -39.276
tors. eta vs tors. theta energy: -76.681
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: 9, replica: 8
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -1010.988296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.988296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.637229 (E_RNA)
where:
Base-Base interactions energy: -735.531
where: short stacking energy: -302.406
Base-Backbone interact. energy: -0.325
local terms energy: -277.781571
where:
bonds (distance) C4'-P energy: -43.517
bonds (distance) P-C4' energy: -52.224
flat angles C4'-P-C4' energy: -57.723
flat angles P-C4'-P energy: -43.686
tors. eta vs tors. theta energy: -80.632
Dist. restrs. and SS energy: 2.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -1001.548684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.548684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.106764 (E_RNA)
where:
Base-Base interactions energy: -731.062
where: short stacking energy: -295.270
Base-Backbone interact. energy: 0.635
local terms energy: -272.679671
where:
bonds (distance) C4'-P energy: -50.440
bonds (distance) P-C4' energy: -32.057
flat angles C4'-P-C4' energy: -67.337
flat angles P-C4'-P energy: -44.750
tors. eta vs tors. theta energy: -78.095
Dist. restrs. and SS energy: 1.558 (S_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: 461
Temperature: 0.900000
Total energy: -1303.619686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1303.619686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1304.140869 (E_RNA)
where:
Base-Base interactions energy: -908.776
where: short stacking energy: -368.235
Base-Backbone interact. energy: -3.313
local terms energy: -392.051606
where:
bonds (distance) C4'-P energy: -74.546
bonds (distance) P-C4' energy: -71.418
flat angles C4'-P-C4' energy: -82.616
flat angles P-C4'-P energy: -62.072
tors. eta vs tors. theta energy: -101.399
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: 10
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -1310.056868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1310.056868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1311.027665 (E_RNA)
where:
Base-Base interactions energy: -931.645
where: short stacking energy: -371.816
Base-Backbone interact. energy: -4.005
local terms energy: -375.376964
where:
bonds (distance) C4'-P energy: -71.131
bonds (distance) P-C4' energy: -64.664
flat angles C4'-P-C4' energy: -75.149
flat angles P-C4'-P energy: -55.879
tors. eta vs tors. theta energy: -108.554
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: 3, replica: 7
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -1231.836250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.836250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.061864 (E_RNA)
where:
Base-Base interactions energy: -870.970
where: short stacking energy: -367.492
Base-Backbone interact. energy: -0.875
local terms energy: -361.216801
where:
bonds (distance) C4'-P energy: -63.145
bonds (distance) P-C4' energy: -64.435
flat angles C4'-P-C4' energy: -76.004
flat angles P-C4'-P energy: -54.478
tors. eta vs tors. theta energy: -103.155
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: 4, replica: 2
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -1154.481634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.481634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.099258 (E_RNA)
where:
Base-Base interactions energy: -823.058
where: short stacking energy: -338.754
Base-Backbone interact. energy: -0.331
local terms energy: -332.710693
where:
bonds (distance) C4'-P energy: -53.777
bonds (distance) P-C4' energy: -62.612
flat angles C4'-P-C4' energy: -74.058
flat angles P-C4'-P energy: -46.727
tors. eta vs tors. theta energy: -95.536
Dist. restrs. and SS energy: 1.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -1155.685352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.685352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.920521 (E_RNA)
where:
Base-Base interactions energy: -814.646
where: short stacking energy: -328.300
Base-Backbone interact. energy: -0.310
local terms energy: -341.964860
where:
bonds (distance) C4'-P energy: -68.269
bonds (distance) P-C4' energy: -63.576
flat angles C4'-P-C4' energy: -72.471
flat angles P-C4'-P energy: -39.911
tors. eta vs tors. theta energy: -97.738
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: 6, replica: 4
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -1106.377810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.377810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.523926 (E_RNA)
where:
Base-Base interactions energy: -774.534
where: short stacking energy: -320.232
Base-Backbone interact. energy: 0.216
local terms energy: -333.205423
where:
bonds (distance) C4'-P energy: -68.246
bonds (distance) P-C4' energy: -68.475
flat angles C4'-P-C4' energy: -63.976
flat angles P-C4'-P energy: -43.142
tors. eta vs tors. theta energy: -89.366
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: 7, replica: 1
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -1062.265993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.265993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.011513 (E_RNA)
where:
Base-Base interactions energy: -753.260
where: short stacking energy: -320.498
Base-Backbone interact. energy: -0.553
local terms energy: -309.198725
where:
bonds (distance) C4'-P energy: -51.427
bonds (distance) P-C4' energy: -62.895
flat angles C4'-P-C4' energy: -70.104
flat angles P-C4'-P energy: -39.643
tors. eta vs tors. theta energy: -85.131
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: 8, replica: 8
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -1037.744022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.744022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.266413 (E_RNA)
where:
Base-Base interactions energy: -723.203
where: short stacking energy: -296.505
Base-Backbone interact. energy: -2.741
local terms energy: -313.322707
where:
bonds (distance) C4'-P energy: -57.563
bonds (distance) P-C4' energy: -63.688
flat angles C4'-P-C4' energy: -77.545
flat angles P-C4'-P energy: -42.267
tors. eta vs tors. theta energy: -72.259
Dist. restrs. and SS energy: 1.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -989.133745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.133745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.901232 (E_RNA)
where:
Base-Base interactions energy: -721.664
where: short stacking energy: -280.756
Base-Backbone interact. energy: -1.251
local terms energy: -266.986125
where:
bonds (distance) C4'-P energy: -39.517
bonds (distance) P-C4' energy: -60.346
flat angles C4'-P-C4' energy: -65.786
flat angles P-C4'-P energy: -30.878
tors. eta vs tors. theta energy: -70.460
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -1012.476237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.476237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.852470 (E_RNA)
where:
Base-Base interactions energy: -713.641
where: short stacking energy: -287.939
Base-Backbone interact. energy: 2.803
local terms energy: -303.014695
where:
bonds (distance) C4'-P energy: -52.737
bonds (distance) P-C4' energy: -58.582
flat angles C4'-P-C4' energy: -66.564
flat angles P-C4'-P energy: -44.174
tors. eta vs tors. theta energy: -80.958
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)
out arg RESULTS//1/JEV85-siRNA5421-581f242e_01
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
==================================
temp. level: 1, replica: 10
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1325.804253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1325.804253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1326.043126 (E_RNA)
where:
Base-Base interactions energy: -955.147
where: short stacking energy: -381.121
Base-Backbone interact. energy: -3.633
local terms energy: -367.263607
where:
bonds (distance) C4'-P energy: -67.468
bonds (distance) P-C4' energy: -69.379
flat angles C4'-P-C4' energy: -78.977
flat angles P-C4'-P energy: -45.531
tors. eta vs tors. theta energy: -105.909
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: 462
Temperature: 0.950000
Total energy: -1298.465228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.465228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.450303 (E_RNA)
where:
Base-Base interactions energy: -923.865
where: short stacking energy: -378.349
Base-Backbone interact. energy: -1.097
local terms energy: -374.488011
where:
bonds (distance) C4'-P energy: -68.626
bonds (distance) P-C4' energy: -72.130
flat angles C4'-P-C4' energy: -74.807
flat angles P-C4'-P energy: -52.091
tors. eta vs tors. theta energy: -106.834
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: 7
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -1244.487545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.487545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.028333 (E_RNA)
where:
Base-Base interactions energy: -880.226
where: short stacking energy: -372.363
Base-Backbone interact. energy: -1.090
local terms energy: -364.712643
where:
bonds (distance) C4'-P energy: -58.389
bonds (distance) P-C4' energy: -73.497
flat angles C4'-P-C4' energy: -82.311
flat angles P-C4'-P energy: -47.458
tors. eta vs tors. theta energy: -103.059
Dist. restrs. and SS energy: 1.541 (S_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: 462
Temperature: 1.050000
Total energy: -1151.536949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.536949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.136719 (E_RNA)
where:
Base-Base interactions energy: -823.659
where: short stacking energy: -325.798
Base-Backbone interact. energy: 1.407
local terms energy: -329.885198
where:
bonds (distance) C4'-P energy: -59.279
bonds (distance) P-C4' energy: -67.315
flat angles C4'-P-C4' energy: -71.888
flat angles P-C4'-P energy: -44.679
tors. eta vs tors. theta energy: -86.725
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: 4
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -1135.329886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.329886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.079416 (E_RNA)
where:
Base-Base interactions energy: -823.514
where: short stacking energy: -345.867
Base-Backbone interact. energy: 2.128
local terms energy: -315.266129
where:
bonds (distance) C4'-P energy: -57.821
bonds (distance) P-C4' energy: -48.716
flat angles C4'-P-C4' energy: -66.595
flat angles P-C4'-P energy: -47.487
tors. eta vs tors. theta energy: -94.648
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -1126.242506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.242506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.471130 (E_RNA)
where:
Base-Base interactions energy: -795.850
where: short stacking energy: -335.595
Base-Backbone interact. energy: -1.764
local terms energy: -329.857145
where:
bonds (distance) C4'-P energy: -69.865
bonds (distance) P-C4' energy: -54.292
flat angles C4'-P-C4' energy: -71.090
flat angles P-C4'-P energy: -39.460
tors. eta vs tors. theta energy: -95.150
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -1082.860420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.860420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.197690 (E_RNA)
where:
Base-Base interactions energy: -777.692
where: short stacking energy: -325.022
Base-Backbone interact. energy: -0.336
local terms energy: -306.169497
where:
bonds (distance) C4'-P energy: -53.955
bonds (distance) P-C4' energy: -57.420
flat angles C4'-P-C4' energy: -61.654
flat angles P-C4'-P energy: -43.364
tors. eta vs tors. theta energy: -89.776
Dist. restrs. and SS energy: 1.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -1057.123404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.123404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.946200 (E_RNA)
where:
Base-Base interactions energy: -728.169
where: short stacking energy: -293.387
Base-Backbone interact. energy: -2.345
local terms energy: -327.432024
where:
bonds (distance) C4'-P energy: -52.692
bonds (distance) P-C4' energy: -70.062
flat angles C4'-P-C4' energy: -73.161
flat angles P-C4'-P energy: -46.610
tors. eta vs tors. theta energy: -84.907
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: 9, replica: 6
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -1021.735714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.735714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.131223 (E_RNA)
where:
Base-Base interactions energy: -727.910
where: short stacking energy: -301.080
Base-Backbone interact. energy: -0.013
local terms energy: -295.209038
where:
bonds (distance) C4'-P energy: -61.649
bonds (distance) P-C4' energy: -53.912
flat angles C4'-P-C4' energy: -73.115
flat angles P-C4'-P energy: -29.100
tors. eta vs tors. theta energy: -77.433
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -983.691217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.691217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.539085 (E_RNA)
where:
Base-Base interactions energy: -684.039
where: short stacking energy: -279.056
Base-Backbone interact. energy: -0.915
local terms energy: -301.585387
where:
bonds (distance) C4'-P energy: -53.294
bonds (distance) P-C4' energy: -62.659
flat angles C4'-P-C4' energy: -64.363
flat angles P-C4'-P energy: -39.152
tors. eta vs tors. theta energy: -82.118
Dist. restrs. and SS energy: 2.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)