SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
8 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA21-1d937b11/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA21-1d937b11/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AACAUCACCAGAAGGCCCAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AACAUCACCAGAAGGCCCAGC
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: 52, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 49, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 39, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 36, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 35, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 31, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 30, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 29, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 28, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 27, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 26, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 25, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 24, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 23, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 22, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 21, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 20, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 19, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 18, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 17, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 16, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 15, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 14, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 13, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, 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 = 800000
trajectory write in every 1600 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-siRNA21-1d937b11/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA21-1d937b11/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AACAUCACCAGAAGGCCCAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AACAUCACCAGAAGGCCCAGC
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: 52, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 49, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 39, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 36, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 35, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 31, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 30, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 29, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 28, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 27, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 26, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 25, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 24, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 23, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 22, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 21, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 20, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 19, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 18, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 17, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 16, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 15, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 14, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 13, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, 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 = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.964
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA21-1d937b11/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA21-1d937b11/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AACAUCACCAGAAGGCCCAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AACAUCACCAGAAGGCCCAGC
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: 52, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 49, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 39, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 36, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 35, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 31, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 30, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 29, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 28, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 27, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 26, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 25, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 24, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 23, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 22, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 21, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 20, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 19, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 18, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 17, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 16, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 15, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 14, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 13, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, 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 = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.029
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA21-1d937b11/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA21-1d937b11/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AACAUCACCAGAAGGCCCAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AACAUCACCAGAAGGCCCAGC
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: 52, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 49, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 39, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 36, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 35, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 31, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 30, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 29, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 28, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 27, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 26, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 25, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 24, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 23, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 22, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 21, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 20, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 19, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 18, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 17, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 16, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 15, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 14, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 13, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, 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 = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.093
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA21-1d937b11/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA21-1d937b11/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AACAUCACCAGAAGGCCCAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AACAUCACCAGAAGGCCCAGC
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: 52, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 49, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 39, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 36, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 35, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 31, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 30, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 29, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 28, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 27, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 26, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 25, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 24, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 23, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 22, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 21, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 20, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 19, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 18, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 17, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 16, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 15, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 14, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 13, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, 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 = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.157
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA21-1d937b11/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA21-1d937b11/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AACAUCACCAGAAGGCCCAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AACAUCACCAGAAGGCCCAGC
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: 52, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 49, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 39, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 36, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 35, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 31, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 30, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 29, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 28, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 27, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 26, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 25, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 24, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 23, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 22, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 21, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 20, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 19, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 18, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 17, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 16, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 15, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 14, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 13, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, 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 = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.221
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA21-1d937b11/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA21-1d937b11/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AACAUCACCAGAAGGCCCAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AACAUCACCAGAAGGCCCAGC
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: 52, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 49, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 39, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 36, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 35, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 31, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 30, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 29, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 28, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 27, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 26, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 25, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 24, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 23, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 22, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 21, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 20, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 19, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 18, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 17, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 16, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 15, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 14, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 13, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, 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 = 800000
trajectory write in every 1600 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.286
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA21-1d937b11/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JEV85-siRNA21-1d937b11/inputs/seq.fa: 2
curr_seq: _CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU_
curr_seq: _AACAUCACCAGAAGGCCCAGC_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CCCUUUUCAGCUGGGCCUUCUGGUGAUGUUUCUGGCCACCCAGGAGGUCCUUCGCAAGAGGUGGACGGCCAGAUUGACCAUUCCU
chainId: B, chainSeq: AACAUCACCAGAAGGCCCAGC
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: 52, chain1: 0, <---> nucl2: 57, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 57
nucl1: 51, chain1: 0, <---> nucl2: 58, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 58
nucl1: 50, chain1: 0, <---> nucl2: 59, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 59
nucl1: 49, chain1: 0, <---> nucl2: 60, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 60
nucl1: 41, chain1: 0, <---> nucl2: 61, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 61
nucl1: 40, chain1: 0, <---> nucl2: 62, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 62
nucl1: 39, chain1: 0, <---> nucl2: 63, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 63
nucl1: 36, chain1: 0, <---> nucl2: 66, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 66
nucl1: 35, chain1: 0, <---> nucl2: 67, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 67
nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68
nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69
nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70
nucl1: 31, chain1: 0, <---> nucl2: 71, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 71
nucl1: 30, chain1: 0, <---> nucl2: 72, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 72
nucl1: 29, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 1, nuclIndex_2: 86
nucl1: 28, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 1, nuclIndex_2: 87
nucl1: 27, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 1, nuclIndex_2: 88
nucl1: 26, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 1, nuclIndex_2: 89
nucl1: 25, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 90
nucl1: 24, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 1, nuclIndex_2: 91
nucl1: 23, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 1, nuclIndex_2: 92
nucl1: 22, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 1, nuclIndex_2: 93
nucl1: 21, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 1, nuclIndex_2: 94
nucl1: 20, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 95
nucl1: 19, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 96
nucl1: 18, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 97
nucl1: 17, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 98
nucl1: 16, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 99
nucl1: 15, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 100
nucl1: 14, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 101
nucl1: 13, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 102
nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 103
nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 104
nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 105
nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, 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 = 800000
trajectory write in every 1600 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: 8
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 2932.386534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2932.386534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.368569 (E_RNA)
where:
Base-Base interactions energy: -15.137
where: short stacking energy: -15.137
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: 3360.755 (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: 2
=====================================
Write number: 1
Temperature: 0.964286
Total energy: 2932.386534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2932.386534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.368569 (E_RNA)
where:
Base-Base interactions energy: -15.137
where: short stacking energy: -15.137
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: 3360.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.028571
Total energy: 2932.386534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2932.386534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.368569 (E_RNA)
where:
Base-Base interactions energy: -15.137
where: short stacking energy: -15.137
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: 3360.755 (S_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: 1.092857
Total energy: 2932.386534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2932.386534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.368569 (E_RNA)
where:
Base-Base interactions energy: -15.137
where: short stacking energy: -15.137
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: 3360.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.157143
Total energy: 2932.386534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2932.386534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.368569 (E_RNA)
where:
Base-Base interactions energy: -15.137
where: short stacking energy: -15.137
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: 3360.755 (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: 6
=====================================
Write number: 1
Temperature: 1.221429
Total energy: 2932.386534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2932.386534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.368569 (E_RNA)
where:
Base-Base interactions energy: -15.137
where: short stacking energy: -15.137
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: 3360.755 (S_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: 1.285714
Total energy: 2932.386534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2932.386534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.368569 (E_RNA)
where:
Base-Base interactions energy: -15.137
where: short stacking energy: -15.137
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: 3360.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 2932.386534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 2932.386534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.368569 (E_RNA)
where:
Base-Base interactions energy: -15.137
where: short stacking energy: -15.137
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: 3360.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: 300.984244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 300.984244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.473151 (E_RNA)
where:
Base-Base interactions energy: -207.853
where: short stacking energy: -193.133
Base-Backbone interact. energy: -0.191
local terms energy: -280.429687
where:
bonds (distance) C4'-P energy: -65.250
bonds (distance) P-C4' energy: -64.387
flat angles C4'-P-C4' energy: -66.357
flat angles P-C4'-P energy: -44.499
tors. eta vs tors. theta energy: -39.937
Dist. restrs. and SS energy: 789.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.964286
Total energy: -72.718493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -72.718493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.088373 (E_RNA)
where:
Base-Base interactions energy: -170.285
where: short stacking energy: -138.549
Base-Backbone interact. energy: 1.724
local terms energy: -278.526969
where:
bonds (distance) C4'-P energy: -71.451
bonds (distance) P-C4' energy: -71.242
flat angles C4'-P-C4' energy: -57.690
flat angles P-C4'-P energy: -43.580
tors. eta vs tors. theta energy: -34.565
Dist. restrs. and SS energy: 374.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.028571
Total energy: -126.614743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.614743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.883280 (E_RNA)
where:
Base-Base interactions energy: -214.503
where: short stacking energy: -176.205
Base-Backbone interact. energy: -1.232
local terms energy: -257.451928
where:
bonds (distance) C4'-P energy: -68.084
bonds (distance) P-C4' energy: -53.129
flat angles C4'-P-C4' energy: -50.259
flat angles P-C4'-P energy: -41.427
tors. eta vs tors. theta energy: -44.553
Dist. restrs. and SS energy: 345.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.092857
Total energy: 25.836932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 25.836932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.056163 (E_RNA)
where:
Base-Base interactions energy: -183.551
where: short stacking energy: -129.402
Base-Backbone interact. energy: -1.108
local terms energy: -216.614805
where:
bonds (distance) C4'-P energy: -52.241
bonds (distance) P-C4' energy: -48.850
flat angles C4'-P-C4' energy: -43.766
flat angles P-C4'-P energy: -37.076
tors. eta vs tors. theta energy: -34.683
Dist. restrs. and SS energy: 425.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.157143
Total energy: -86.977569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -86.977569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.046084 (E_RNA)
where:
Base-Base interactions energy: -132.669
where: short stacking energy: -115.737
Base-Backbone interact. energy: -0.462
local terms energy: -219.914682
where:
bonds (distance) C4'-P energy: -53.309
bonds (distance) P-C4' energy: -64.799
flat angles C4'-P-C4' energy: -49.250
flat angles P-C4'-P energy: -32.901
tors. eta vs tors. theta energy: -19.655
Dist. restrs. and SS energy: 266.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.221429
Total energy: -161.918840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.918840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.426473 (E_RNA)
where:
Base-Base interactions energy: -134.181
where: short stacking energy: -103.408
Base-Backbone interact. energy: -0.126
local terms energy: -179.118938
where:
bonds (distance) C4'-P energy: -52.924
bonds (distance) P-C4' energy: -54.747
flat angles C4'-P-C4' energy: -44.367
flat angles P-C4'-P energy: -13.543
tors. eta vs tors. theta energy: -13.539
Dist. restrs. and SS energy: 151.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.285714
Total energy: 53.201309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 53.201309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.324681 (E_RNA)
where:
Base-Base interactions energy: -98.739
where: short stacking energy: -74.733
Base-Backbone interact. energy: 4.488
local terms energy: -202.073504
where:
bonds (distance) C4'-P energy: -58.007
bonds (distance) P-C4' energy: -69.281
flat angles C4'-P-C4' energy: -37.801
flat angles P-C4'-P energy: -22.010
tors. eta vs tors. theta energy: -14.975
Dist. restrs. and SS energy: 349.526 (S_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: 1.350000
Total energy: -85.781181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -85.781181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.997502 (E_RNA)
where:
Base-Base interactions energy: -136.664
where: short stacking energy: -87.141
Base-Backbone interact. energy: 0.544
local terms energy: -180.877509
where:
bonds (distance) C4'-P energy: -60.389
bonds (distance) P-C4' energy: -61.502
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -7.505
tors. eta vs tors. theta energy: -19.152
Dist. restrs. and SS energy: 231.216 (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: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -352.535923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.535923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.089339 (E_RNA)
where:
Base-Base interactions energy: -286.490
where: short stacking energy: -184.020
Base-Backbone interact. energy: -0.868
local terms energy: -281.325270
where:
bonds (distance) C4'-P energy: -58.416
bonds (distance) P-C4' energy: -75.300
flat angles C4'-P-C4' energy: -59.883
flat angles P-C4'-P energy: -43.253
tors. eta vs tors. theta energy: -44.474
Dist. restrs. and SS energy: 215.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 3
Temperature: 0.964286
Total energy: -467.452090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.452090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.357667 (E_RNA)
where:
Base-Base interactions energy: -317.135
where: short stacking energy: -202.916
Base-Backbone interact. energy: 1.675
local terms energy: -265.897603
where:
bonds (distance) C4'-P energy: -63.398
bonds (distance) P-C4' energy: -58.279
flat angles C4'-P-C4' energy: -70.283
flat angles P-C4'-P energy: -33.060
tors. eta vs tors. theta energy: -40.878
Dist. restrs. and SS energy: 113.906 (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: 2
=====================================
Write number: 3
Temperature: 1.028571
Total energy: -431.229461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.229461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.299736 (E_RNA)
where:
Base-Base interactions energy: -307.468
where: short stacking energy: -197.834
Base-Backbone interact. energy: 0.347
local terms energy: -261.825460
where:
bonds (distance) C4'-P energy: -64.829
bonds (distance) P-C4' energy: -55.789
flat angles C4'-P-C4' energy: -56.156
flat angles P-C4'-P energy: -38.181
tors. eta vs tors. theta energy: -46.870
Dist. restrs. and SS energy: 134.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.646 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 3
Temperature: 1.092857
Total energy: -537.574176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.574176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -614.893276 (E_RNA)
where:
Base-Base interactions energy: -333.468
where: short stacking energy: -181.426
Base-Backbone interact. energy: -0.385
local terms energy: -281.039700
where:
bonds (distance) C4'-P energy: -60.767
bonds (distance) P-C4' energy: -71.296
flat angles C4'-P-C4' energy: -65.304
flat angles P-C4'-P energy: -37.954
tors. eta vs tors. theta energy: -45.718
Dist. restrs. and SS energy: 77.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 3
Temperature: 1.157143
Total energy: -371.147143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.147143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.059519 (E_RNA)
where:
Base-Base interactions energy: -312.841
where: short stacking energy: -166.106
Base-Backbone interact. energy: -0.438
local terms energy: -234.846422
where:
bonds (distance) C4'-P energy: -67.909
bonds (distance) P-C4' energy: -47.861
flat angles C4'-P-C4' energy: -41.026
flat angles P-C4'-P energy: -43.257
tors. eta vs tors. theta energy: -34.793
Dist. restrs. and SS energy: 176.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 3
Temperature: 1.221429
Total energy: -350.377794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.377794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.055441 (E_RNA)
where:
Base-Base interactions energy: -184.292
where: short stacking energy: -95.440
Base-Backbone interact. energy: -2.164
local terms energy: -229.600027
where:
bonds (distance) C4'-P energy: -61.498
bonds (distance) P-C4' energy: -53.224
flat angles C4'-P-C4' energy: -66.229
flat angles P-C4'-P energy: -36.763
tors. eta vs tors. theta energy: -11.887
Dist. restrs. and SS energy: 65.678 (S_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: 1.285714
Total energy: -321.016061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.016061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.691699 (E_RNA)
where:
Base-Base interactions energy: -199.857
where: short stacking energy: -95.067
Base-Backbone interact. energy: -0.895
local terms energy: -194.939635
where:
bonds (distance) C4'-P energy: -50.434
bonds (distance) P-C4' energy: -56.835
flat angles C4'-P-C4' energy: -53.949
flat angles P-C4'-P energy: -24.789
tors. eta vs tors. theta energy: -8.933
Dist. restrs. and SS energy: 74.676 (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: 8
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -443.383417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.383417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.757548 (E_RNA)
where:
Base-Base interactions energy: -282.734
where: short stacking energy: -123.583
Base-Backbone interact. energy: -0.804
local terms energy: -212.426241
where:
bonds (distance) C4'-P energy: -52.737
bonds (distance) P-C4' energy: -57.944
flat angles C4'-P-C4' energy: -50.662
flat angles P-C4'-P energy: -22.242
tors. eta vs tors. theta energy: -28.842
Dist. restrs. and SS energy: 52.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -559.654973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.654973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -620.141657 (E_RNA)
where:
Base-Base interactions energy: -337.799
where: short stacking energy: -178.040
Base-Backbone interact. energy: -1.230
local terms energy: -281.112984
where:
bonds (distance) C4'-P energy: -63.296
bonds (distance) P-C4' energy: -70.495
flat angles C4'-P-C4' energy: -65.624
flat angles P-C4'-P energy: -43.858
tors. eta vs tors. theta energy: -37.840
Dist. restrs. and SS energy: 60.487 (S_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: 0.964286
Total energy: -475.167835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.167835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.102012 (E_RNA)
where:
Base-Base interactions energy: -304.074
where: short stacking energy: -201.217
Base-Backbone interact. energy: -1.839
local terms energy: -305.398901
where:
bonds (distance) C4'-P energy: -72.063
bonds (distance) P-C4' energy: -64.418
flat angles C4'-P-C4' energy: -63.233
flat angles P-C4'-P energy: -44.929
tors. eta vs tors. theta energy: -60.756
Dist. restrs. and SS energy: 135.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 4
Temperature: 1.028571
Total energy: -609.217804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.217804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.307960 (E_RNA)
where:
Base-Base interactions energy: -399.798
where: short stacking energy: -209.366
Base-Backbone interact. energy: -1.071
local terms energy: -257.438859
where:
bonds (distance) C4'-P energy: -47.245
bonds (distance) P-C4' energy: -64.039
flat angles C4'-P-C4' energy: -62.748
flat angles P-C4'-P energy: -38.412
tors. eta vs tors. theta energy: -44.995
Dist. restrs. and SS energy: 49.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 4
Temperature: 1.092857
Total energy: -527.740483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.740483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -584.037663 (E_RNA)
where:
Base-Base interactions energy: -330.509
where: short stacking energy: -185.533
Base-Backbone interact. energy: -0.318
local terms energy: -253.211268
where:
bonds (distance) C4'-P energy: -56.014
bonds (distance) P-C4' energy: -56.547
flat angles C4'-P-C4' energy: -55.305
flat angles P-C4'-P energy: -35.443
tors. eta vs tors. theta energy: -49.902
Dist. restrs. and SS energy: 56.297 (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: 4
=====================================
Write number: 4
Temperature: 1.157143
Total energy: -520.801402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.801402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.646929 (E_RNA)
where:
Base-Base interactions energy: -360.802
where: short stacking energy: -170.858
Base-Backbone interact. energy: -0.865
local terms energy: -249.980163
where:
bonds (distance) C4'-P energy: -64.430
bonds (distance) P-C4' energy: -67.274
flat angles C4'-P-C4' energy: -56.552
flat angles P-C4'-P energy: -25.769
tors. eta vs tors. theta energy: -35.954
Dist. restrs. and SS energy: 90.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 4
Temperature: 1.221429
Total energy: -425.699537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.699537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.192889 (E_RNA)
where:
Base-Base interactions energy: -265.291
where: short stacking energy: -125.012
Base-Backbone interact. energy: -1.489
local terms energy: -221.413361
where:
bonds (distance) C4'-P energy: -62.818
bonds (distance) P-C4' energy: -60.694
flat angles C4'-P-C4' energy: -45.089
flat angles P-C4'-P energy: -34.979
tors. eta vs tors. theta energy: -17.833
Dist. restrs. and SS energy: 62.493 (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: 8
=====================================
Write number: 4
Temperature: 1.285714
Total energy: -490.885229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.885229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.696995 (E_RNA)
where:
Base-Base interactions energy: -306.685
where: short stacking energy: -138.971
Base-Backbone interact. energy: 0.062
local terms energy: -217.142751
where:
bonds (distance) C4'-P energy: -57.572
bonds (distance) P-C4' energy: -56.916
flat angles C4'-P-C4' energy: -45.670
flat angles P-C4'-P energy: -26.673
tors. eta vs tors. theta energy: -30.311
Dist. restrs. and SS energy: 30.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -423.965340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.965340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.140240 (E_RNA)
where:
Base-Base interactions energy: -308.224
where: short stacking energy: -136.917
Base-Backbone interact. energy: -1.717
local terms energy: -159.198520
where:
bonds (distance) C4'-P energy: -40.142
bonds (distance) P-C4' energy: -54.687
flat angles C4'-P-C4' energy: -34.570
flat angles P-C4'-P energy: -24.265
tors. eta vs tors. theta energy: -5.535
Dist. restrs. and SS energy: 45.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -694.848191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.848191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.465751 (E_RNA)
where:
Base-Base interactions energy: -441.419
where: short stacking energy: -217.956
Base-Backbone interact. energy: -1.162
local terms energy: -289.149838
where:
bonds (distance) C4'-P energy: -67.356
bonds (distance) P-C4' energy: -66.378
flat angles C4'-P-C4' energy: -61.390
flat angles P-C4'-P energy: -44.282
tors. eta vs tors. theta energy: -49.744
Dist. restrs. and SS energy: 36.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 5
Temperature: 0.964286
Total energy: -689.909025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.909025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.209643 (E_RNA)
where:
Base-Base interactions energy: -468.425
where: short stacking energy: -235.632
Base-Backbone interact. energy: -0.386
local terms energy: -265.398456
where:
bonds (distance) C4'-P energy: -60.504
bonds (distance) P-C4' energy: -61.727
flat angles C4'-P-C4' energy: -51.342
flat angles P-C4'-P energy: -35.399
tors. eta vs tors. theta energy: -56.426
Dist. restrs. and SS energy: 44.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 5
Temperature: 1.028571
Total energy: -589.722623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -589.722623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.168747 (E_RNA)
where:
Base-Base interactions energy: -382.941
where: short stacking energy: -205.576
Base-Backbone interact. energy: -1.351
local terms energy: -278.876790
where:
bonds (distance) C4'-P energy: -62.873
bonds (distance) P-C4' energy: -68.267
flat angles C4'-P-C4' energy: -58.893
flat angles P-C4'-P energy: -39.604
tors. eta vs tors. theta energy: -49.240
Dist. restrs. and SS energy: 73.446 (S_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: 5
Temperature: 1.092857
Total energy: -549.408238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.408238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.023572 (E_RNA)
where:
Base-Base interactions energy: -331.907
where: short stacking energy: -162.800
Base-Backbone interact. energy: -0.445
local terms energy: -250.585546
where:
bonds (distance) C4'-P energy: -56.858
bonds (distance) P-C4' energy: -54.211
flat angles C4'-P-C4' energy: -61.273
flat angles P-C4'-P energy: -34.411
tors. eta vs tors. theta energy: -43.831
Dist. restrs. and SS energy: 30.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.914 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 5
Temperature: 1.157143
Total energy: -525.297320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.297320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.737789 (E_RNA)
where:
Base-Base interactions energy: -331.220
where: short stacking energy: -154.537
Base-Backbone interact. energy: -1.087
local terms energy: -249.430186
where:
bonds (distance) C4'-P energy: -64.425
bonds (distance) P-C4' energy: -65.229
flat angles C4'-P-C4' energy: -58.234
flat angles P-C4'-P energy: -32.547
tors. eta vs tors. theta energy: -28.994
Dist. restrs. and SS energy: 56.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 5
Temperature: 1.221429
Total energy: -599.633807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -599.633807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.480022 (E_RNA)
where:
Base-Base interactions energy: -398.497
where: short stacking energy: -157.438
Base-Backbone interact. energy: -0.457
local terms energy: -227.665426
where:
bonds (distance) C4'-P energy: -57.617
bonds (distance) P-C4' energy: -51.958
flat angles C4'-P-C4' energy: -50.107
flat angles P-C4'-P energy: -28.883
tors. eta vs tors. theta energy: -39.100
Dist. restrs. and SS energy: 25.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 5
Temperature: 1.285714
Total energy: -414.547705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.547705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.782828 (E_RNA)
where:
Base-Base interactions energy: -259.957
where: short stacking energy: -115.193
Base-Backbone interact. energy: -0.648
local terms energy: -202.177423
where:
bonds (distance) C4'-P energy: -50.376
bonds (distance) P-C4' energy: -41.784
flat angles C4'-P-C4' energy: -48.939
flat angles P-C4'-P energy: -38.745
tors. eta vs tors. theta energy: -22.333
Dist. restrs. and SS energy: 48.235 (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: 7
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -475.478810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.478810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.744117 (E_RNA)
where:
Base-Base interactions energy: -327.712
where: short stacking energy: -139.560
Base-Backbone interact. energy: 0.928
local terms energy: -181.960326
where:
bonds (distance) C4'-P energy: -43.488
bonds (distance) P-C4' energy: -54.106
flat angles C4'-P-C4' energy: -48.136
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -17.206
Dist. restrs. and SS energy: 33.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -767.554775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.554775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.431937 (E_RNA)
where:
Base-Base interactions energy: -509.104
where: short stacking energy: -223.550
Base-Backbone interact. energy: -0.437
local terms energy: -282.890974
where:
bonds (distance) C4'-P energy: -59.554
bonds (distance) P-C4' energy: -60.124
flat angles C4'-P-C4' energy: -58.495
flat angles P-C4'-P energy: -54.425
tors. eta vs tors. theta energy: -50.293
Dist. restrs. and SS energy: 24.877 (S_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: 6
Temperature: 0.964286
Total energy: -737.294122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -737.294122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.821703 (E_RNA)
where:
Base-Base interactions energy: -489.192
where: short stacking energy: -242.597
Base-Backbone interact. energy: -0.436
local terms energy: -276.193103
where:
bonds (distance) C4'-P energy: -61.628
bonds (distance) P-C4' energy: -69.019
flat angles C4'-P-C4' energy: -54.722
flat angles P-C4'-P energy: -35.023
tors. eta vs tors. theta energy: -55.801
Dist. restrs. and SS energy: 28.528 (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: 1
=====================================
Write number: 6
Temperature: 1.028571
Total energy: -602.439915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.439915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -659.265305 (E_RNA)
where:
Base-Base interactions energy: -389.139
where: short stacking energy: -178.949
Base-Backbone interact. energy: -0.242
local terms energy: -270.691808
where:
bonds (distance) C4'-P energy: -68.932
bonds (distance) P-C4' energy: -63.428
flat angles C4'-P-C4' energy: -63.540
flat angles P-C4'-P energy: -31.638
tors. eta vs tors. theta energy: -43.154
Dist. restrs. and SS energy: 56.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 6
Temperature: 1.092857
Total energy: -624.546597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -624.546597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.100294 (E_RNA)
where:
Base-Base interactions energy: -377.949
where: short stacking energy: -180.382
Base-Backbone interact. energy: 0.730
local terms energy: -275.881401
where:
bonds (distance) C4'-P energy: -64.329
bonds (distance) P-C4' energy: -60.651
flat angles C4'-P-C4' energy: -65.769
flat angles P-C4'-P energy: -35.294
tors. eta vs tors. theta energy: -49.838
Dist. restrs. and SS energy: 28.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 6
Temperature: 1.157143
Total energy: -636.370091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -636.370091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.006215 (E_RNA)
where:
Base-Base interactions energy: -427.800
where: short stacking energy: -169.143
Base-Backbone interact. energy: 2.180
local terms energy: -247.314937
where:
bonds (distance) C4'-P energy: -63.337
bonds (distance) P-C4' energy: -53.799
flat angles C4'-P-C4' energy: -59.310
flat angles P-C4'-P energy: -33.614
tors. eta vs tors. theta energy: -37.255
Dist. restrs. and SS energy: 28.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.928 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 6
Temperature: 1.221429
Total energy: -534.327128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.327128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -580.627179 (E_RNA)
where:
Base-Base interactions energy: -353.509
where: short stacking energy: -154.611
Base-Backbone interact. energy: -0.288
local terms energy: -226.830081
where:
bonds (distance) C4'-P energy: -56.807
bonds (distance) P-C4' energy: -47.419
flat angles C4'-P-C4' energy: -54.061
flat angles P-C4'-P energy: -42.227
tors. eta vs tors. theta energy: -26.317
Dist. restrs. and SS energy: 46.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 6
Temperature: 1.285714
Total energy: -458.975098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.975098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.716122 (E_RNA)
where:
Base-Base interactions energy: -287.014
where: short stacking energy: -132.228
Base-Backbone interact. energy: -3.056
local terms energy: -209.184289
where:
bonds (distance) C4'-P energy: -47.725
bonds (distance) P-C4' energy: -52.528
flat angles C4'-P-C4' energy: -48.933
flat angles P-C4'-P energy: -40.756
tors. eta vs tors. theta energy: -19.242
Dist. restrs. and SS energy: 39.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -451.919955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.919955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.086888 (E_RNA)
where:
Base-Base interactions energy: -305.581
where: short stacking energy: -123.718
Base-Backbone interact. energy: 0.377
local terms energy: -185.882996
where:
bonds (distance) C4'-P energy: -54.533
bonds (distance) P-C4' energy: -50.611
flat angles C4'-P-C4' energy: -52.204
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -10.926
Dist. restrs. and SS energy: 39.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -748.940819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.940819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.936485 (E_RNA)
where:
Base-Base interactions energy: -482.156
where: short stacking energy: -219.494
Base-Backbone interact. energy: -1.292
local terms energy: -283.235912
where:
bonds (distance) C4'-P energy: -67.176
bonds (distance) P-C4' energy: -57.245
flat angles C4'-P-C4' energy: -69.043
flat angles P-C4'-P energy: -43.207
tors. eta vs tors. theta energy: -46.565
Dist. restrs. and SS energy: 16.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 7
Temperature: 0.964286
Total energy: -783.912620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.912620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.313373 (E_RNA)
where:
Base-Base interactions energy: -530.317
where: short stacking energy: -248.873
Base-Backbone interact. energy: -0.770
local terms energy: -281.374350
where:
bonds (distance) C4'-P energy: -62.634
bonds (distance) P-C4' energy: -60.281
flat angles C4'-P-C4' energy: -53.942
flat angles P-C4'-P energy: -41.145
tors. eta vs tors. theta energy: -63.372
Dist. restrs. and SS energy: 26.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.028571
Total energy: -625.585538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -625.585538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -666.201534 (E_RNA)
where:
Base-Base interactions energy: -388.202
where: short stacking energy: -165.870
Base-Backbone interact. energy: -1.104
local terms energy: -276.894951
where:
bonds (distance) C4'-P energy: -63.935
bonds (distance) P-C4' energy: -61.770
flat angles C4'-P-C4' energy: -60.026
flat angles P-C4'-P energy: -43.162
tors. eta vs tors. theta energy: -48.003
Dist. restrs. and SS energy: 40.616 (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: 8
=====================================
Write number: 7
Temperature: 1.092857
Total energy: -680.698357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.698357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.969412 (E_RNA)
where:
Base-Base interactions energy: -457.491
where: short stacking energy: -200.714
Base-Backbone interact. energy: 0.767
local terms energy: -260.554898
where:
bonds (distance) C4'-P energy: -59.859
bonds (distance) P-C4' energy: -67.529
flat angles C4'-P-C4' energy: -56.368
flat angles P-C4'-P energy: -34.542
tors. eta vs tors. theta energy: -42.257
Dist. restrs. and SS energy: 36.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 7
Temperature: 1.157143
Total energy: -587.396068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -587.396068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -615.114505 (E_RNA)
where:
Base-Base interactions energy: -375.529
where: short stacking energy: -166.485
Base-Backbone interact. energy: -0.683
local terms energy: -238.902735
where:
bonds (distance) C4'-P energy: -63.843
bonds (distance) P-C4' energy: -54.745
flat angles C4'-P-C4' energy: -46.891
flat angles P-C4'-P energy: -32.244
tors. eta vs tors. theta energy: -41.180
Dist. restrs. and SS energy: 27.718 (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: 4
=====================================
Write number: 7
Temperature: 1.221429
Total energy: -541.914433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.914433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -581.498582 (E_RNA)
where:
Base-Base interactions energy: -361.205
where: short stacking energy: -151.802
Base-Backbone interact. energy: 1.185
local terms energy: -221.478019
where:
bonds (distance) C4'-P energy: -41.901
bonds (distance) P-C4' energy: -65.658
flat angles C4'-P-C4' energy: -43.851
flat angles P-C4'-P energy: -35.610
tors. eta vs tors. theta energy: -34.458
Dist. restrs. and SS energy: 39.584 (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: 6
=====================================
Write number: 7
Temperature: 1.285714
Total energy: -475.284069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.284069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.661419 (E_RNA)
where:
Base-Base interactions energy: -304.754
where: short stacking energy: -128.167
Base-Backbone interact. energy: 2.024
local terms energy: -210.931539
where:
bonds (distance) C4'-P energy: -56.000
bonds (distance) P-C4' energy: -63.987
flat angles C4'-P-C4' energy: -47.557
flat angles P-C4'-P energy: -28.071
tors. eta vs tors. theta energy: -15.316
Dist. restrs. and SS energy: 38.377 (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: 7
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -502.591417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.591417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.598710 (E_RNA)
where:
Base-Base interactions energy: -336.421
where: short stacking energy: -141.817
Base-Backbone interact. energy: -1.861
local terms energy: -193.316897
where:
bonds (distance) C4'-P energy: -48.431
bonds (distance) P-C4' energy: -44.041
flat angles C4'-P-C4' energy: -55.739
flat angles P-C4'-P energy: -28.672
tors. eta vs tors. theta energy: -16.433
Dist. restrs. and SS energy: 29.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -818.842319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.842319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.603466 (E_RNA)
where:
Base-Base interactions energy: -539.365
where: short stacking energy: -252.807
Base-Backbone interact. energy: 0.444
local terms energy: -312.240249
where:
bonds (distance) C4'-P energy: -65.162
bonds (distance) P-C4' energy: -81.533
flat angles C4'-P-C4' energy: -57.759
flat angles P-C4'-P energy: -45.450
tors. eta vs tors. theta energy: -62.337
Dist. restrs. and SS energy: 30.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 8
Temperature: 0.964286
Total energy: -768.015157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.015157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.033422 (E_RNA)
where:
Base-Base interactions energy: -517.197
where: short stacking energy: -213.878
Base-Backbone interact. energy: -0.789
local terms energy: -266.378193
where:
bonds (distance) C4'-P energy: -54.326
bonds (distance) P-C4' energy: -69.528
flat angles C4'-P-C4' energy: -63.667
flat angles P-C4'-P energy: -30.571
tors. eta vs tors. theta energy: -48.286
Dist. restrs. and SS energy: 16.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 8
Temperature: 1.028571
Total energy: -792.649241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.649241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.286147 (E_RNA)
where:
Base-Base interactions energy: -528.998
where: short stacking energy: -222.745
Base-Backbone interact. energy: -0.814
local terms energy: -288.473684
where:
bonds (distance) C4'-P energy: -53.685
bonds (distance) P-C4' energy: -71.123
flat angles C4'-P-C4' energy: -64.126
flat angles P-C4'-P energy: -43.191
tors. eta vs tors. theta energy: -56.349
Dist. restrs. and SS energy: 25.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 8
Temperature: 1.092857
Total energy: -620.716543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.716543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -648.893359 (E_RNA)
where:
Base-Base interactions energy: -397.725
where: short stacking energy: -179.182
Base-Backbone interact. energy: -2.435
local terms energy: -248.733250
where:
bonds (distance) C4'-P energy: -57.569
bonds (distance) P-C4' energy: -61.655
flat angles C4'-P-C4' energy: -57.044
flat angles P-C4'-P energy: -33.526
tors. eta vs tors. theta energy: -38.940
Dist. restrs. and SS energy: 28.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 8
Temperature: 1.157143
Total energy: -630.149067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.149067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.186195 (E_RNA)
where:
Base-Base interactions energy: -411.401
where: short stacking energy: -177.834
Base-Backbone interact. energy: -0.151
local terms energy: -246.408182
where:
bonds (distance) C4'-P energy: -51.787
bonds (distance) P-C4' energy: -63.145
flat angles C4'-P-C4' energy: -51.469
flat angles P-C4'-P energy: -41.718
tors. eta vs tors. theta energy: -38.290
Dist. restrs. and SS energy: 27.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 8
Temperature: 1.221429
Total energy: -604.835512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.835512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -631.661501 (E_RNA)
where:
Base-Base interactions energy: -422.374
where: short stacking energy: -162.192
Base-Backbone interact. energy: -0.584
local terms energy: -208.703870
where:
bonds (distance) C4'-P energy: -62.198
bonds (distance) P-C4' energy: -32.652
flat angles C4'-P-C4' energy: -51.507
flat angles P-C4'-P energy: -24.204
tors. eta vs tors. theta energy: -38.142
Dist. restrs. and SS energy: 26.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 8
Temperature: 1.285714
Total energy: -507.194670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.194670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.655746 (E_RNA)
where:
Base-Base interactions energy: -328.733
where: short stacking energy: -151.868
Base-Backbone interact. energy: 2.243
local terms energy: -224.343922
where:
bonds (distance) C4'-P energy: -48.628
bonds (distance) P-C4' energy: -65.054
flat angles C4'-P-C4' energy: -58.804
flat angles P-C4'-P energy: -28.193
tors. eta vs tors. theta energy: -23.665
Dist. restrs. and SS energy: 43.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -525.938420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.938420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.422950 (E_RNA)
where:
Base-Base interactions energy: -344.748
where: short stacking energy: -127.809
Base-Backbone interact. energy: 0.157
local terms energy: -209.831234
where:
bonds (distance) C4'-P energy: -54.283
bonds (distance) P-C4' energy: -61.623
flat angles C4'-P-C4' energy: -51.338
flat angles P-C4'-P energy: -19.610
tors. eta vs tors. theta energy: -22.977
Dist. restrs. and SS energy: 28.485 (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: 5
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -880.888566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.888566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.978146 (E_RNA)
where:
Base-Base interactions energy: -584.350
where: short stacking energy: -261.542
Base-Backbone interact. energy: -0.800
local terms energy: -319.074059
where:
bonds (distance) C4'-P energy: -63.772
bonds (distance) P-C4' energy: -70.223
flat angles C4'-P-C4' energy: -69.827
flat angles P-C4'-P energy: -42.996
tors. eta vs tors. theta energy: -72.255
Dist. restrs. and SS energy: 23.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 9
Temperature: 0.964286
Total energy: -807.013559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.013559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.148057 (E_RNA)
where:
Base-Base interactions energy: -555.609
where: short stacking energy: -238.240
Base-Backbone interact. energy: -1.467
local terms energy: -269.124226
where:
bonds (distance) C4'-P energy: -56.202
bonds (distance) P-C4' energy: -61.268
flat angles C4'-P-C4' energy: -66.286
flat angles P-C4'-P energy: -33.494
tors. eta vs tors. theta energy: -51.874
Dist. restrs. and SS energy: 19.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 9
Temperature: 1.028571
Total energy: -759.939241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.939241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.147134 (E_RNA)
where:
Base-Base interactions energy: -514.346
where: short stacking energy: -209.973
Base-Backbone interact. energy: -1.093
local terms energy: -262.708034
where:
bonds (distance) C4'-P energy: -60.086
bonds (distance) P-C4' energy: -58.829
flat angles C4'-P-C4' energy: -62.515
flat angles P-C4'-P energy: -30.927
tors. eta vs tors. theta energy: -50.350
Dist. restrs. and SS energy: 18.208 (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: 9
Temperature: 1.092857
Total energy: -645.234602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -645.234602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.768748 (E_RNA)
where:
Base-Base interactions energy: -418.208
where: short stacking energy: -167.670
Base-Backbone interact. energy: -0.253
local terms energy: -251.276756
where:
bonds (distance) C4'-P energy: -49.954
bonds (distance) P-C4' energy: -56.755
flat angles C4'-P-C4' energy: -53.988
flat angles P-C4'-P energy: -47.425
tors. eta vs tors. theta energy: -43.154
Dist. restrs. and SS energy: 22.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 9
Temperature: 1.157143
Total energy: -628.536424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.536424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.723616 (E_RNA)
where:
Base-Base interactions energy: -426.494
where: short stacking energy: -170.368
Base-Backbone interact. energy: -1.562
local terms energy: -224.667946
where:
bonds (distance) C4'-P energy: -43.846
bonds (distance) P-C4' energy: -62.559
flat angles C4'-P-C4' energy: -49.049
flat angles P-C4'-P energy: -32.045
tors. eta vs tors. theta energy: -37.170
Dist. restrs. and SS energy: 24.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 9
Temperature: 1.221429
Total energy: -630.974365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.974365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -653.602349 (E_RNA)
where:
Base-Base interactions energy: -413.979
where: short stacking energy: -152.961
Base-Backbone interact. energy: -1.044
local terms energy: -238.580141
where:
bonds (distance) C4'-P energy: -58.760
bonds (distance) P-C4' energy: -66.043
flat angles C4'-P-C4' energy: -44.569
flat angles P-C4'-P energy: -34.878
tors. eta vs tors. theta energy: -34.331
Dist. restrs. and SS energy: 22.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 9
Temperature: 1.285714
Total energy: -532.144865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.144865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.519585 (E_RNA)
where:
Base-Base interactions energy: -351.659
where: short stacking energy: -159.583
Base-Backbone interact. energy: -3.109
local terms energy: -206.751073
where:
bonds (distance) C4'-P energy: -50.758
bonds (distance) P-C4' energy: -72.171
flat angles C4'-P-C4' energy: -39.709
flat angles P-C4'-P energy: -15.726
tors. eta vs tors. theta energy: -28.387
Dist. restrs. and SS energy: 29.375 (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: 7
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -519.465460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.465460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.155629 (E_RNA)
where:
Base-Base interactions energy: -348.482
where: short stacking energy: -122.340
Base-Backbone interact. energy: -0.689
local terms energy: -197.948261
where:
bonds (distance) C4'-P energy: -37.196
bonds (distance) P-C4' energy: -56.835
flat angles C4'-P-C4' energy: -47.910
flat angles P-C4'-P energy: -32.393
tors. eta vs tors. theta energy: -23.614
Dist. restrs. and SS energy: 26.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -876.479623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.479623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.653881 (E_RNA)
where:
Base-Base interactions energy: -572.929
where: short stacking energy: -254.192
Base-Backbone interact. energy: -0.789
local terms energy: -320.704462
where:
bonds (distance) C4'-P energy: -66.887
bonds (distance) P-C4' energy: -68.210
flat angles C4'-P-C4' energy: -67.236
flat angles P-C4'-P energy: -48.205
tors. eta vs tors. theta energy: -70.165
Dist. restrs. and SS energy: 17.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 10
Temperature: 0.964286
Total energy: -840.618787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.618787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.983623 (E_RNA)
where:
Base-Base interactions energy: -562.466
where: short stacking energy: -251.062
Base-Backbone interact. energy: -1.049
local terms energy: -299.468826
where:
bonds (distance) C4'-P energy: -61.799
bonds (distance) P-C4' energy: -65.005
flat angles C4'-P-C4' energy: -70.173
flat angles P-C4'-P energy: -37.341
tors. eta vs tors. theta energy: -65.151
Dist. restrs. and SS energy: 22.365 (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: 3
=====================================
Write number: 10
Temperature: 1.028571
Total energy: -701.907705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.907705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.522598 (E_RNA)
where:
Base-Base interactions energy: -446.130
where: short stacking energy: -174.057
Base-Backbone interact. energy: -0.432
local terms energy: -279.960259
where:
bonds (distance) C4'-P energy: -61.924
bonds (distance) P-C4' energy: -70.309
flat angles C4'-P-C4' energy: -60.514
flat angles P-C4'-P energy: -36.708
tors. eta vs tors. theta energy: -50.505
Dist. restrs. and SS energy: 24.615 (S_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: 10
Temperature: 1.092857
Total energy: -648.594466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.594466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.436079 (E_RNA)
where:
Base-Base interactions energy: -418.738
where: short stacking energy: -174.170
Base-Backbone interact. energy: -1.137
local terms energy: -257.589700
where:
bonds (distance) C4'-P energy: -56.671
bonds (distance) P-C4' energy: -66.140
flat angles C4'-P-C4' energy: -61.853
flat angles P-C4'-P energy: -33.896
tors. eta vs tors. theta energy: -39.031
Dist. restrs. and SS energy: 26.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 10
Temperature: 1.157143
Total energy: -651.565220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.565220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -671.365084 (E_RNA)
where:
Base-Base interactions energy: -431.199
where: short stacking energy: -156.708
Base-Backbone interact. energy: -2.496
local terms energy: -237.670706
where:
bonds (distance) C4'-P energy: -53.147
bonds (distance) P-C4' energy: -55.712
flat angles C4'-P-C4' energy: -59.794
flat angles P-C4'-P energy: -36.440
tors. eta vs tors. theta energy: -32.577
Dist. restrs. and SS energy: 19.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 10
Temperature: 1.221429
Total energy: -630.855315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -630.855315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -652.179074 (E_RNA)
where:
Base-Base interactions energy: -412.591
where: short stacking energy: -176.995
Base-Backbone interact. energy: 0.657
local terms energy: -240.244963
where:
bonds (distance) C4'-P energy: -64.141
bonds (distance) P-C4' energy: -60.395
flat angles C4'-P-C4' energy: -46.055
flat angles P-C4'-P energy: -37.735
tors. eta vs tors. theta energy: -31.920
Dist. restrs. and SS energy: 21.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 10
Temperature: 1.285714
Total energy: -531.389006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.389006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.220075 (E_RNA)
where:
Base-Base interactions energy: -368.482
where: short stacking energy: -156.165
Base-Backbone interact. energy: -1.014
local terms energy: -186.723592
where:
bonds (distance) C4'-P energy: -49.379
bonds (distance) P-C4' energy: -55.448
flat angles C4'-P-C4' energy: -45.274
flat angles P-C4'-P energy: -9.919
tors. eta vs tors. theta energy: -26.704
Dist. restrs. and SS energy: 24.831 (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: 7
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -600.982538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.982538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.760006 (E_RNA)
where:
Base-Base interactions energy: -391.805
where: short stacking energy: -151.127
Base-Backbone interact. energy: -1.393
local terms energy: -232.562264
where:
bonds (distance) C4'-P energy: -64.917
bonds (distance) P-C4' energy: -57.151
flat angles C4'-P-C4' energy: -43.110
flat angles P-C4'-P energy: -35.844
tors. eta vs tors. theta energy: -31.540
Dist. restrs. and SS energy: 24.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -916.079567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.079567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.236711 (E_RNA)
where:
Base-Base interactions energy: -611.423
where: short stacking energy: -286.841
Base-Backbone interact. energy: -0.686
local terms energy: -319.127330
where:
bonds (distance) C4'-P energy: -64.616
bonds (distance) P-C4' energy: -62.091
flat angles C4'-P-C4' energy: -71.519
flat angles P-C4'-P energy: -45.549
tors. eta vs tors. theta energy: -75.352
Dist. restrs. and SS energy: 15.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 11
Temperature: 0.964286
Total energy: -840.561431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.561431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.494689 (E_RNA)
where:
Base-Base interactions energy: -565.967
where: short stacking energy: -237.217
Base-Backbone interact. energy: -0.880
local terms energy: -295.647280
where:
bonds (distance) C4'-P energy: -64.328
bonds (distance) P-C4' energy: -65.894
flat angles C4'-P-C4' energy: -70.671
flat angles P-C4'-P energy: -41.921
tors. eta vs tors. theta energy: -52.833
Dist. restrs. and SS energy: 21.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 11
Temperature: 1.028571
Total energy: -721.412884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.412884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.610393 (E_RNA)
where:
Base-Base interactions energy: -472.821
where: short stacking energy: -205.044
Base-Backbone interact. energy: -1.652
local terms energy: -262.335111
where:
bonds (distance) C4'-P energy: -65.269
bonds (distance) P-C4' energy: -64.913
flat angles C4'-P-C4' energy: -58.549
flat angles P-C4'-P energy: -33.101
tors. eta vs tors. theta energy: -40.503
Dist. restrs. and SS energy: 15.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 11
Temperature: 1.092857
Total energy: -712.670091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.670091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -734.835229 (E_RNA)
where:
Base-Base interactions energy: -507.483
where: short stacking energy: -205.841
Base-Backbone interact. energy: -0.056
local terms energy: -227.296943
where:
bonds (distance) C4'-P energy: -62.293
bonds (distance) P-C4' energy: -48.370
flat angles C4'-P-C4' energy: -49.714
flat angles P-C4'-P energy: -29.834
tors. eta vs tors. theta energy: -37.085
Dist. restrs. and SS energy: 22.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 11
Temperature: 1.157143
Total energy: -612.339125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.339125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.016175 (E_RNA)
where:
Base-Base interactions energy: -402.257
where: short stacking energy: -186.430
Base-Backbone interact. energy: -1.090
local terms energy: -235.669231
where:
bonds (distance) C4'-P energy: -57.285
bonds (distance) P-C4' energy: -51.046
flat angles C4'-P-C4' energy: -55.712
flat angles P-C4'-P energy: -32.714
tors. eta vs tors. theta energy: -38.913
Dist. restrs. and SS energy: 26.677 (S_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: 11
Temperature: 1.221429
Total energy: -642.169589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -642.169589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.863156 (E_RNA)
where:
Base-Base interactions energy: -420.787
where: short stacking energy: -176.872
Base-Backbone interact. energy: -0.311
local terms energy: -241.765466
where:
bonds (distance) C4'-P energy: -51.349
bonds (distance) P-C4' energy: -66.265
flat angles C4'-P-C4' energy: -60.713
flat angles P-C4'-P energy: -27.589
tors. eta vs tors. theta energy: -35.850
Dist. restrs. and SS energy: 20.694 (S_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: 11
Temperature: 1.285714
Total energy: -542.691923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.691923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.686415 (E_RNA)
where:
Base-Base interactions energy: -369.849
where: short stacking energy: -147.459
Base-Backbone interact. energy: -1.368
local terms energy: -197.130197
where:
bonds (distance) C4'-P energy: -59.202
bonds (distance) P-C4' energy: -44.620
flat angles C4'-P-C4' energy: -45.322
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -22.530
Dist. restrs. and SS energy: 22.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.661 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -551.709924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.709924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.783772 (E_RNA)
where:
Base-Base interactions energy: -373.777
where: short stacking energy: -164.262
Base-Backbone interact. energy: -0.648
local terms energy: -204.514572
where:
bonds (distance) C4'-P energy: -58.189
bonds (distance) P-C4' energy: -35.391
flat angles C4'-P-C4' energy: -41.518
flat angles P-C4'-P energy: -35.034
tors. eta vs tors. theta energy: -34.383
Dist. restrs. and SS energy: 27.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -930.336755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.336755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.580863 (E_RNA)
where:
Base-Base interactions energy: -610.581
where: short stacking energy: -283.605
Base-Backbone interact. energy: -0.324
local terms energy: -333.296763
where:
bonds (distance) C4'-P energy: -67.425
bonds (distance) P-C4' energy: -74.690
flat angles C4'-P-C4' energy: -76.550
flat angles P-C4'-P energy: -41.450
tors. eta vs tors. theta energy: -73.182
Dist. restrs. and SS energy: 13.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 12
Temperature: 0.964286
Total energy: -858.474118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.474118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.689411 (E_RNA)
where:
Base-Base interactions energy: -592.575
where: short stacking energy: -235.373
Base-Backbone interact. energy: 0.701
local terms energy: -288.815232
where:
bonds (distance) C4'-P energy: -58.893
bonds (distance) P-C4' energy: -71.909
flat angles C4'-P-C4' energy: -67.494
flat angles P-C4'-P energy: -34.991
tors. eta vs tors. theta energy: -55.528
Dist. restrs. and SS energy: 22.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 12
Temperature: 1.028571
Total energy: -719.385124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -719.385124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.670679 (E_RNA)
where:
Base-Base interactions energy: -458.615
where: short stacking energy: -175.461
Base-Backbone interact. energy: 0.867
local terms energy: -279.612134
where:
bonds (distance) C4'-P energy: -54.920
bonds (distance) P-C4' energy: -69.142
flat angles C4'-P-C4' energy: -68.438
flat angles P-C4'-P energy: -32.819
tors. eta vs tors. theta energy: -54.293
Dist. restrs. and SS energy: 13.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.690 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 12
Temperature: 1.092857
Total energy: -752.485304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.485304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.531265 (E_RNA)
where:
Base-Base interactions energy: -520.354
where: short stacking energy: -205.425
Base-Backbone interact. energy: -1.276
local terms energy: -245.900616
where:
bonds (distance) C4'-P energy: -60.587
bonds (distance) P-C4' energy: -58.064
flat angles C4'-P-C4' energy: -48.102
flat angles P-C4'-P energy: -33.765
tors. eta vs tors. theta energy: -45.384
Dist. restrs. and SS energy: 15.046 (S_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: 12
Temperature: 1.157143
Total energy: -641.365264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.365264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -664.971983 (E_RNA)
where:
Base-Base interactions energy: -447.225
where: short stacking energy: -199.670
Base-Backbone interact. energy: -1.150
local terms energy: -216.597202
where:
bonds (distance) C4'-P energy: -50.314
bonds (distance) P-C4' energy: -46.367
flat angles C4'-P-C4' energy: -56.414
flat angles P-C4'-P energy: -30.525
tors. eta vs tors. theta energy: -32.977
Dist. restrs. and SS energy: 23.607 (S_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: 12
Temperature: 1.221429
Total energy: -609.898590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.898590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -633.847807 (E_RNA)
where:
Base-Base interactions energy: -381.301
where: short stacking energy: -168.254
Base-Backbone interact. energy: -0.628
local terms energy: -252.357576
where:
bonds (distance) C4'-P energy: -60.471
bonds (distance) P-C4' energy: -53.227
flat angles C4'-P-C4' energy: -55.358
flat angles P-C4'-P energy: -37.789
tors. eta vs tors. theta energy: -45.512
Dist. restrs. and SS energy: 23.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 12
Temperature: 1.285714
Total energy: -605.963976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.963976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -639.116297 (E_RNA)
where:
Base-Base interactions energy: -407.464
where: short stacking energy: -163.804
Base-Backbone interact. energy: -0.094
local terms energy: -233.600389
where:
bonds (distance) C4'-P energy: -52.566
bonds (distance) P-C4' energy: -60.863
flat angles C4'-P-C4' energy: -44.642
flat angles P-C4'-P energy: -35.673
tors. eta vs tors. theta energy: -39.856
Dist. restrs. and SS energy: 33.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -500.892519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.892519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.283527 (E_RNA)
where:
Base-Base interactions energy: -328.722
where: short stacking energy: -137.053
Base-Backbone interact. energy: 1.750
local terms energy: -197.312312
where:
bonds (distance) C4'-P energy: -41.661
bonds (distance) P-C4' energy: -65.608
flat angles C4'-P-C4' energy: -47.458
flat angles P-C4'-P energy: -23.942
tors. eta vs tors. theta energy: -18.644
Dist. restrs. and SS energy: 23.391 (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: 5
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -937.301195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.301195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.892894 (E_RNA)
where:
Base-Base interactions energy: -636.094
where: short stacking energy: -288.249
Base-Backbone interact. energy: -0.575
local terms energy: -318.818729
where:
bonds (distance) C4'-P energy: -65.758
bonds (distance) P-C4' energy: -65.707
flat angles C4'-P-C4' energy: -71.167
flat angles P-C4'-P energy: -44.394
tors. eta vs tors. theta energy: -71.792
Dist. restrs. and SS energy: 14.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.596 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 13
Temperature: 0.964286
Total energy: -853.327934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.327934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.174800 (E_RNA)
where:
Base-Base interactions energy: -577.841
where: short stacking energy: -212.561
Base-Backbone interact. energy: -1.315
local terms energy: -287.018206
where:
bonds (distance) C4'-P energy: -65.702
bonds (distance) P-C4' energy: -68.786
flat angles C4'-P-C4' energy: -66.466
flat angles P-C4'-P energy: -38.200
tors. eta vs tors. theta energy: -47.865
Dist. restrs. and SS energy: 12.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 13
Temperature: 1.028571
Total energy: -713.848338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.848338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.997196 (E_RNA)
where:
Base-Base interactions energy: -468.249
where: short stacking energy: -188.537
Base-Backbone interact. energy: -1.661
local terms energy: -265.011155
where:
bonds (distance) C4'-P energy: -57.855
bonds (distance) P-C4' energy: -64.690
flat angles C4'-P-C4' energy: -57.643
flat angles P-C4'-P energy: -42.724
tors. eta vs tors. theta energy: -42.098
Dist. restrs. and SS energy: 16.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.923 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 13
Temperature: 1.092857
Total energy: -791.641829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.641829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.268982 (E_RNA)
where:
Base-Base interactions energy: -526.725
where: short stacking energy: -206.759
Base-Backbone interact. energy: -0.401
local terms energy: -281.142909
where:
bonds (distance) C4'-P energy: -65.928
bonds (distance) P-C4' energy: -70.367
flat angles C4'-P-C4' energy: -65.316
flat angles P-C4'-P energy: -39.041
tors. eta vs tors. theta energy: -40.491
Dist. restrs. and SS energy: 16.627 (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: 2
=====================================
Write number: 13
Temperature: 1.157143
Total energy: -584.508356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.508356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -616.665897 (E_RNA)
where:
Base-Base interactions energy: -378.984
where: short stacking energy: -142.849
Base-Backbone interact. energy: 0.283
local terms energy: -237.964909
where:
bonds (distance) C4'-P energy: -68.287
bonds (distance) P-C4' energy: -58.757
flat angles C4'-P-C4' energy: -49.020
flat angles P-C4'-P energy: -33.558
tors. eta vs tors. theta energy: -28.343
Dist. restrs. and SS energy: 32.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 13
Temperature: 1.221429
Total energy: -691.044280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.044280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.807510 (E_RNA)
where:
Base-Base interactions energy: -521.934
where: short stacking energy: -216.822
Base-Backbone interact. energy: 0.178
local terms energy: -188.051585
where:
bonds (distance) C4'-P energy: -48.222
bonds (distance) P-C4' energy: -48.558
flat angles C4'-P-C4' energy: -25.210
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -41.441
Dist. restrs. and SS energy: 18.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 13
Temperature: 1.285714
Total energy: -573.883768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.883768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.568327 (E_RNA)
where:
Base-Base interactions energy: -393.938
where: short stacking energy: -162.708
Base-Backbone interact. energy: -0.556
local terms energy: -208.814791
where:
bonds (distance) C4'-P energy: -43.417
bonds (distance) P-C4' energy: -50.814
flat angles C4'-P-C4' energy: -52.608
flat angles P-C4'-P energy: -28.887
tors. eta vs tors. theta energy: -33.088
Dist. restrs. and SS energy: 28.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -531.535906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.535906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.925535 (E_RNA)
where:
Base-Base interactions energy: -372.182
where: short stacking energy: -136.060
Base-Backbone interact. energy: -1.036
local terms energy: -181.708098
where:
bonds (distance) C4'-P energy: -41.550
bonds (distance) P-C4' energy: -44.507
flat angles C4'-P-C4' energy: -45.172
flat angles P-C4'-P energy: -31.707
tors. eta vs tors. theta energy: -18.772
Dist. restrs. and SS energy: 23.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -958.490769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.490769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.645598 (E_RNA)
where:
Base-Base interactions energy: -641.225
where: short stacking energy: -292.688
Base-Backbone interact. energy: -0.340
local terms energy: -331.080195
where:
bonds (distance) C4'-P energy: -57.783
bonds (distance) P-C4' energy: -74.014
flat angles C4'-P-C4' energy: -70.428
flat angles P-C4'-P energy: -45.790
tors. eta vs tors. theta energy: -83.065
Dist. restrs. and SS energy: 14.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 14
Temperature: 0.964286
Total energy: -890.695030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.695030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.693976 (E_RNA)
where:
Base-Base interactions energy: -603.962
where: short stacking energy: -257.114
Base-Backbone interact. energy: -2.915
local terms energy: -305.816518
where:
bonds (distance) C4'-P energy: -60.647
bonds (distance) P-C4' energy: -70.801
flat angles C4'-P-C4' energy: -67.547
flat angles P-C4'-P energy: -41.262
tors. eta vs tors. theta energy: -65.560
Dist. restrs. and SS energy: 21.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 14
Temperature: 1.028571
Total energy: -790.004885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.004885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.747739 (E_RNA)
where:
Base-Base interactions energy: -537.019
where: short stacking energy: -216.782
Base-Backbone interact. energy: -1.725
local terms energy: -273.003066
where:
bonds (distance) C4'-P energy: -66.567
bonds (distance) P-C4' energy: -61.718
flat angles C4'-P-C4' energy: -60.444
flat angles P-C4'-P energy: -42.707
tors. eta vs tors. theta energy: -41.568
Dist. restrs. and SS energy: 21.743 (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: 3
=====================================
Write number: 14
Temperature: 1.092857
Total energy: -707.452742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -707.452742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.105068 (E_RNA)
where:
Base-Base interactions energy: -473.413
where: short stacking energy: -180.038
Base-Backbone interact. energy: 1.784
local terms energy: -258.250489
where:
bonds (distance) C4'-P energy: -58.805
bonds (distance) P-C4' energy: -60.472
flat angles C4'-P-C4' energy: -57.172
flat angles P-C4'-P energy: -34.389
tors. eta vs tors. theta energy: -47.412
Dist. restrs. and SS energy: 21.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 14
Temperature: 1.157143
Total energy: -734.009145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.009145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.674148 (E_RNA)
where:
Base-Base interactions energy: -503.852
where: short stacking energy: -209.153
Base-Backbone interact. energy: -0.920
local terms energy: -248.958101
where:
bonds (distance) C4'-P energy: -50.726
bonds (distance) P-C4' energy: -58.562
flat angles C4'-P-C4' energy: -54.244
flat angles P-C4'-P energy: -38.004
tors. eta vs tors. theta energy: -47.423
Dist. restrs. and SS energy: 18.665 (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: 2
=====================================
Write number: 14
Temperature: 1.221429
Total energy: -583.769931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.769931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -603.671953 (E_RNA)
where:
Base-Base interactions energy: -369.575
where: short stacking energy: -138.818
Base-Backbone interact. energy: -1.037
local terms energy: -233.059577
where:
bonds (distance) C4'-P energy: -69.100
bonds (distance) P-C4' energy: -53.191
flat angles C4'-P-C4' energy: -52.934
flat angles P-C4'-P energy: -35.154
tors. eta vs tors. theta energy: -22.680
Dist. restrs. and SS energy: 19.902 (S_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: 1.285714
Total energy: -593.072786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -593.072786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.071857 (E_RNA)
where:
Base-Base interactions energy: -413.009
where: short stacking energy: -166.579
Base-Backbone interact. energy: -2.108
local terms energy: -201.954628
where:
bonds (distance) C4'-P energy: -49.699
bonds (distance) P-C4' energy: -44.202
flat angles C4'-P-C4' energy: -59.521
flat angles P-C4'-P energy: -31.458
tors. eta vs tors. theta energy: -17.073
Dist. restrs. and SS energy: 23.999 (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: 1
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -580.674938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.674938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -602.847529 (E_RNA)
where:
Base-Base interactions energy: -376.224
where: short stacking energy: -143.824
Base-Backbone interact. energy: -3.485
local terms energy: -223.138559
where:
bonds (distance) C4'-P energy: -54.593
bonds (distance) P-C4' energy: -56.390
flat angles C4'-P-C4' energy: -52.355
flat angles P-C4'-P energy: -33.539
tors. eta vs tors. theta energy: -26.261
Dist. restrs. and SS energy: 22.173 (S_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: 15
Temperature: 0.900000
Total energy: -958.092184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.092184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.462250 (E_RNA)
where:
Base-Base interactions energy: -648.568
where: short stacking energy: -295.510
Base-Backbone interact. energy: 4.570
local terms energy: -327.135627
where:
bonds (distance) C4'-P energy: -61.690
bonds (distance) P-C4' energy: -68.618
flat angles C4'-P-C4' energy: -70.074
flat angles P-C4'-P energy: -52.819
tors. eta vs tors. theta energy: -73.934
Dist. restrs. and SS energy: 12.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 15
Temperature: 0.964286
Total energy: -858.614260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.614260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.864299 (E_RNA)
where:
Base-Base interactions energy: -589.161
where: short stacking energy: -237.853
Base-Backbone interact. energy: -3.493
local terms energy: -281.210677
where:
bonds (distance) C4'-P energy: -67.181
bonds (distance) P-C4' energy: -71.688
flat angles C4'-P-C4' energy: -64.132
flat angles P-C4'-P energy: -36.204
tors. eta vs tors. theta energy: -42.006
Dist. restrs. and SS energy: 15.250 (S_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: 15
Temperature: 1.028571
Total energy: -813.990613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.990613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.646685 (E_RNA)
where:
Base-Base interactions energy: -543.536
where: short stacking energy: -201.963
Base-Backbone interact. energy: -0.872
local terms energy: -286.238544
where:
bonds (distance) C4'-P energy: -74.925
bonds (distance) P-C4' energy: -61.010
flat angles C4'-P-C4' energy: -70.822
flat angles P-C4'-P energy: -31.174
tors. eta vs tors. theta energy: -48.309
Dist. restrs. and SS energy: 16.656 (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: 7
=====================================
Write number: 15
Temperature: 1.092857
Total energy: -771.138949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.138949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.751928 (E_RNA)
where:
Base-Base interactions energy: -541.828
where: short stacking energy: -220.659
Base-Backbone interact. energy: 0.812
local terms energy: -249.736364
where:
bonds (distance) C4'-P energy: -55.187
bonds (distance) P-C4' energy: -64.354
flat angles C4'-P-C4' energy: -50.465
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -52.970
Dist. restrs. and SS energy: 19.613 (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: 3
=====================================
Write number: 15
Temperature: 1.157143
Total energy: -685.482188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.482188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.156464 (E_RNA)
where:
Base-Base interactions energy: -480.687
where: short stacking energy: -213.705
Base-Backbone interact. energy: -0.907
local terms energy: -232.716754
where:
bonds (distance) C4'-P energy: -46.309
bonds (distance) P-C4' energy: -55.062
flat angles C4'-P-C4' energy: -56.175
flat angles P-C4'-P energy: -29.077
tors. eta vs tors. theta energy: -46.093
Dist. restrs. and SS energy: 28.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 15
Temperature: 1.221429
Total energy: -622.610673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -622.610673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.337047 (E_RNA)
where:
Base-Base interactions energy: -413.016
where: short stacking energy: -154.297
Base-Backbone interact. energy: 0.761
local terms energy: -232.082719
where:
bonds (distance) C4'-P energy: -59.952
bonds (distance) P-C4' energy: -61.616
flat angles C4'-P-C4' energy: -60.119
flat angles P-C4'-P energy: -23.666
tors. eta vs tors. theta energy: -26.731
Dist. restrs. and SS energy: 21.726 (S_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: 15
Temperature: 1.285714
Total energy: -552.156340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.156340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.324190 (E_RNA)
where:
Base-Base interactions energy: -372.613
where: short stacking energy: -121.524
Base-Backbone interact. energy: -1.680
local terms energy: -198.743438
where:
bonds (distance) C4'-P energy: -44.319
bonds (distance) P-C4' energy: -62.803
flat angles C4'-P-C4' energy: -33.049
flat angles P-C4'-P energy: -29.524
tors. eta vs tors. theta energy: -29.048
Dist. restrs. and SS energy: 20.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -583.274618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.274618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.861452 (E_RNA)
where:
Base-Base interactions energy: -382.115
where: short stacking energy: -154.564
Base-Backbone interact. energy: -0.373
local terms energy: -223.372783
where:
bonds (distance) C4'-P energy: -52.177
bonds (distance) P-C4' energy: -56.661
flat angles C4'-P-C4' energy: -63.202
flat angles P-C4'-P energy: -28.259
tors. eta vs tors. theta energy: -23.075
Dist. restrs. and SS energy: 22.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -940.075846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.075846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.738716 (E_RNA)
where:
Base-Base interactions energy: -627.995
where: short stacking energy: -290.344
Base-Backbone interact. energy: -0.953
local terms energy: -325.927177
where:
bonds (distance) C4'-P energy: -67.209
bonds (distance) P-C4' energy: -66.341
flat angles C4'-P-C4' energy: -69.689
flat angles P-C4'-P energy: -46.194
tors. eta vs tors. theta energy: -76.495
Dist. restrs. and SS energy: 13.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 16
Temperature: 0.964286
Total energy: -866.726857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.726857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.041167 (E_RNA)
where:
Base-Base interactions energy: -603.211
where: short stacking energy: -241.089
Base-Backbone interact. energy: -1.761
local terms energy: -275.069253
where:
bonds (distance) C4'-P energy: -60.261
bonds (distance) P-C4' energy: -64.902
flat angles C4'-P-C4' energy: -56.889
flat angles P-C4'-P energy: -49.358
tors. eta vs tors. theta energy: -43.660
Dist. restrs. and SS energy: 13.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 16
Temperature: 1.028571
Total energy: -821.696920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.696920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.839792 (E_RNA)
where:
Base-Base interactions energy: -560.009
where: short stacking energy: -211.523
Base-Backbone interact. energy: 0.062
local terms energy: -274.892481
where:
bonds (distance) C4'-P energy: -63.803
bonds (distance) P-C4' energy: -62.956
flat angles C4'-P-C4' energy: -59.421
flat angles P-C4'-P energy: -34.924
tors. eta vs tors. theta energy: -53.789
Dist. restrs. and SS energy: 13.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 16
Temperature: 1.092857
Total energy: -781.461767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.461767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.027626 (E_RNA)
where:
Base-Base interactions energy: -545.866
where: short stacking energy: -237.666
Base-Backbone interact. energy: -2.239
local terms energy: -251.922508
where:
bonds (distance) C4'-P energy: -66.639
bonds (distance) P-C4' energy: -62.919
flat angles C4'-P-C4' energy: -57.322
flat angles P-C4'-P energy: -10.870
tors. eta vs tors. theta energy: -54.173
Dist. restrs. and SS energy: 18.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 16
Temperature: 1.157143
Total energy: -663.590268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -663.590268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -689.481095 (E_RNA)
where:
Base-Base interactions energy: -444.382
where: short stacking energy: -194.070
Base-Backbone interact. energy: -2.105
local terms energy: -243.178187
where:
bonds (distance) C4'-P energy: -54.721
bonds (distance) P-C4' energy: -58.257
flat angles C4'-P-C4' energy: -51.556
flat angles P-C4'-P energy: -31.656
tors. eta vs tors. theta energy: -46.989
Dist. restrs. and SS energy: 25.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 16
Temperature: 1.221429
Total energy: -659.548491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.548491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.264778 (E_RNA)
where:
Base-Base interactions energy: -445.269
where: short stacking energy: -167.253
Base-Backbone interact. energy: 1.719
local terms energy: -229.714941
where:
bonds (distance) C4'-P energy: -52.304
bonds (distance) P-C4' energy: -50.454
flat angles C4'-P-C4' energy: -47.212
flat angles P-C4'-P energy: -45.699
tors. eta vs tors. theta energy: -34.046
Dist. restrs. and SS energy: 13.716 (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: 2
=====================================
Write number: 16
Temperature: 1.285714
Total energy: -550.779950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.779950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.755869 (E_RNA)
where:
Base-Base interactions energy: -378.798
where: short stacking energy: -147.049
Base-Backbone interact. energy: -0.661
local terms energy: -189.296917
where:
bonds (distance) C4'-P energy: -50.263
bonds (distance) P-C4' energy: -39.409
flat angles C4'-P-C4' energy: -51.110
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -28.263
Dist. restrs. and SS energy: 17.976 (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: 16
Temperature: 1.350000
Total energy: -584.762395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -584.762395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -609.069420 (E_RNA)
where:
Base-Base interactions energy: -402.268
where: short stacking energy: -170.934
Base-Backbone interact. energy: -1.075
local terms energy: -205.726016
where:
bonds (distance) C4'-P energy: -53.294
bonds (distance) P-C4' energy: -52.245
flat angles C4'-P-C4' energy: -38.493
flat angles P-C4'-P energy: -18.088
tors. eta vs tors. theta energy: -43.606
Dist. restrs. and SS energy: 24.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -944.611483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.611483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.413077 (E_RNA)
where:
Base-Base interactions energy: -647.301
where: short stacking energy: -285.538
Base-Backbone interact. energy: 0.054
local terms energy: -313.286460
where:
bonds (distance) C4'-P energy: -61.563
bonds (distance) P-C4' energy: -62.333
flat angles C4'-P-C4' energy: -61.874
flat angles P-C4'-P energy: -51.043
tors. eta vs tors. theta energy: -76.473
Dist. restrs. and SS energy: 13.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 17
Temperature: 0.964286
Total energy: -855.722238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.722238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.889974 (E_RNA)
where:
Base-Base interactions energy: -612.246
where: short stacking energy: -248.597
Base-Backbone interact. energy: 0.145
local terms energy: -261.789092
where:
bonds (distance) C4'-P energy: -55.811
bonds (distance) P-C4' energy: -69.838
flat angles C4'-P-C4' energy: -62.251
flat angles P-C4'-P energy: -29.175
tors. eta vs tors. theta energy: -44.714
Dist. restrs. and SS energy: 18.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 17
Temperature: 1.028571
Total energy: -836.650973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.650973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.593433 (E_RNA)
where:
Base-Base interactions energy: -567.522
where: short stacking energy: -225.285
Base-Backbone interact. energy: 0.450
local terms energy: -285.520838
where:
bonds (distance) C4'-P energy: -57.528
bonds (distance) P-C4' energy: -71.206
flat angles C4'-P-C4' energy: -67.192
flat angles P-C4'-P energy: -31.851
tors. eta vs tors. theta energy: -57.744
Dist. restrs. and SS energy: 15.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 17
Temperature: 1.092857
Total energy: -820.804535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.804535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.587011 (E_RNA)
where:
Base-Base interactions energy: -555.038
where: short stacking energy: -239.956
Base-Backbone interact. energy: -0.132
local terms energy: -276.416766
where:
bonds (distance) C4'-P energy: -59.745
bonds (distance) P-C4' energy: -55.402
flat angles C4'-P-C4' energy: -59.099
flat angles P-C4'-P energy: -44.593
tors. eta vs tors. theta energy: -57.577
Dist. restrs. and SS energy: 10.782 (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: 3
=====================================
Write number: 17
Temperature: 1.157143
Total energy: -674.554101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -674.554101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.854076 (E_RNA)
where:
Base-Base interactions energy: -459.328
where: short stacking energy: -183.177
Base-Backbone interact. energy: -0.873
local terms energy: -241.934236
where:
bonds (distance) C4'-P energy: -47.839
bonds (distance) P-C4' energy: -49.264
flat angles C4'-P-C4' energy: -69.420
flat angles P-C4'-P energy: -30.523
tors. eta vs tors. theta energy: -44.888
Dist. restrs. and SS energy: 26.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 17
Temperature: 1.221429
Total energy: -671.491545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.491545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.932691 (E_RNA)
where:
Base-Base interactions energy: -463.449
where: short stacking energy: -173.736
Base-Backbone interact. energy: 2.073
local terms energy: -224.556575
where:
bonds (distance) C4'-P energy: -57.708
bonds (distance) P-C4' energy: -52.611
flat angles C4'-P-C4' energy: -51.393
flat angles P-C4'-P energy: -32.647
tors. eta vs tors. theta energy: -30.197
Dist. restrs. and SS energy: 14.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 17
Temperature: 1.285714
Total energy: -568.022901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.022901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -588.292349 (E_RNA)
where:
Base-Base interactions energy: -374.206
where: short stacking energy: -142.845
Base-Backbone interact. energy: -0.598
local terms energy: -213.488664
where:
bonds (distance) C4'-P energy: -49.763
bonds (distance) P-C4' energy: -63.340
flat angles C4'-P-C4' energy: -38.796
flat angles P-C4'-P energy: -26.250
tors. eta vs tors. theta energy: -35.340
Dist. restrs. and SS energy: 20.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -535.268521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.268521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.579925 (E_RNA)
where:
Base-Base interactions energy: -367.158
where: short stacking energy: -141.402
Base-Backbone interact. energy: -0.876
local terms energy: -198.545646
where:
bonds (distance) C4'-P energy: -53.557
bonds (distance) P-C4' energy: -54.307
flat angles C4'-P-C4' energy: -36.419
flat angles P-C4'-P energy: -32.462
tors. eta vs tors. theta energy: -21.801
Dist. restrs. and SS energy: 31.311 (S_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: 18
Temperature: 0.900000
Total energy: -935.433448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.433448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.869466 (E_RNA)
where:
Base-Base interactions energy: -621.238
where: short stacking energy: -279.397
Base-Backbone interact. energy: -0.190
local terms energy: -326.441717
where:
bonds (distance) C4'-P energy: -67.183
bonds (distance) P-C4' energy: -68.420
flat angles C4'-P-C4' energy: -68.251
flat angles P-C4'-P energy: -55.740
tors. eta vs tors. theta energy: -66.848
Dist. restrs. and SS energy: 12.436 (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: 4
=====================================
Write number: 18
Temperature: 0.964286
Total energy: -890.376913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.376913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.720485 (E_RNA)
where:
Base-Base interactions energy: -618.865
where: short stacking energy: -231.542
Base-Backbone interact. energy: 1.528
local terms energy: -278.383591
where:
bonds (distance) C4'-P energy: -55.088
bonds (distance) P-C4' energy: -62.365
flat angles C4'-P-C4' energy: -62.511
flat angles P-C4'-P energy: -49.480
tors. eta vs tors. theta energy: -48.939
Dist. restrs. and SS energy: 5.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 18
Temperature: 1.028571
Total energy: -857.747810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.747810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.372869 (E_RNA)
where:
Base-Base interactions energy: -585.777
where: short stacking energy: -216.749
Base-Backbone interact. energy: -0.503
local terms energy: -282.092521
where:
bonds (distance) C4'-P energy: -65.987
bonds (distance) P-C4' energy: -63.629
flat angles C4'-P-C4' energy: -63.532
flat angles P-C4'-P energy: -39.410
tors. eta vs tors. theta energy: -49.533
Dist. restrs. and SS energy: 10.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 18
Temperature: 1.092857
Total energy: -839.426137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.426137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.334738 (E_RNA)
where:
Base-Base interactions energy: -582.228
where: short stacking energy: -238.410
Base-Backbone interact. energy: -1.466
local terms energy: -271.640395
where:
bonds (distance) C4'-P energy: -54.110
bonds (distance) P-C4' energy: -61.546
flat angles C4'-P-C4' energy: -51.126
flat angles P-C4'-P energy: -40.238
tors. eta vs tors. theta energy: -64.621
Dist. restrs. and SS energy: 15.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 18
Temperature: 1.157143
Total energy: -685.400909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.400909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.595817 (E_RNA)
where:
Base-Base interactions energy: -467.426
where: short stacking energy: -187.130
Base-Backbone interact. energy: -0.129
local terms energy: -248.721692
where:
bonds (distance) C4'-P energy: -56.951
bonds (distance) P-C4' energy: -64.020
flat angles C4'-P-C4' energy: -53.825
flat angles P-C4'-P energy: -35.231
tors. eta vs tors. theta energy: -38.695
Dist. restrs. and SS energy: 30.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 18
Temperature: 1.221429
Total energy: -655.170200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -655.170200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -668.604161 (E_RNA)
where:
Base-Base interactions energy: -462.443
where: short stacking energy: -165.773
Base-Backbone interact. energy: -0.937
local terms energy: -205.224235
where:
bonds (distance) C4'-P energy: -63.187
bonds (distance) P-C4' energy: -42.700
flat angles C4'-P-C4' energy: -42.778
flat angles P-C4'-P energy: -28.909
tors. eta vs tors. theta energy: -27.650
Dist. restrs. and SS energy: 13.434 (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: 1
=====================================
Write number: 18
Temperature: 1.285714
Total energy: -590.793228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -590.793228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -611.765157 (E_RNA)
where:
Base-Base interactions energy: -398.187
where: short stacking energy: -161.132
Base-Backbone interact. energy: -0.995
local terms energy: -212.582644
where:
bonds (distance) C4'-P energy: -55.197
bonds (distance) P-C4' energy: -59.350
flat angles C4'-P-C4' energy: -45.855
flat angles P-C4'-P energy: -21.702
tors. eta vs tors. theta energy: -30.477
Dist. restrs. and SS energy: 20.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -580.326720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -580.326720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -604.744480 (E_RNA)
where:
Base-Base interactions energy: -368.200
where: short stacking energy: -142.139
Base-Backbone interact. energy: -0.845
local terms energy: -235.699513
where:
bonds (distance) C4'-P energy: -44.231
bonds (distance) P-C4' energy: -61.919
flat angles C4'-P-C4' energy: -67.956
flat angles P-C4'-P energy: -31.181
tors. eta vs tors. theta energy: -30.412
Dist. restrs. and SS energy: 24.418 (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: 5
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -999.694168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.694168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.289757 (E_RNA)
where:
Base-Base interactions energy: -671.211
where: short stacking energy: -291.479
Base-Backbone interact. energy: 0.040
local terms energy: -339.118941
where:
bonds (distance) C4'-P energy: -69.590
bonds (distance) P-C4' energy: -75.396
flat angles C4'-P-C4' energy: -71.140
flat angles P-C4'-P energy: -43.249
tors. eta vs tors. theta energy: -79.744
Dist. restrs. and SS energy: 10.596 (S_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: 0.964286
Total energy: -872.926480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.926480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.850342 (E_RNA)
where:
Base-Base interactions energy: -619.657
where: short stacking energy: -221.555
Base-Backbone interact. energy: -0.921
local terms energy: -259.272065
where:
bonds (distance) C4'-P energy: -64.926
bonds (distance) P-C4' energy: -59.232
flat angles C4'-P-C4' energy: -58.789
flat angles P-C4'-P energy: -24.241
tors. eta vs tors. theta energy: -52.084
Dist. restrs. and SS energy: 6.924 (S_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: 19
Temperature: 1.028571
Total energy: -857.724060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.724060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.499966 (E_RNA)
where:
Base-Base interactions energy: -612.648
where: short stacking energy: -237.585
Base-Backbone interact. energy: -0.124
local terms energy: -252.728228
where:
bonds (distance) C4'-P energy: -56.202
bonds (distance) P-C4' energy: -52.267
flat angles C4'-P-C4' energy: -70.809
flat angles P-C4'-P energy: -25.505
tors. eta vs tors. theta energy: -47.945
Dist. restrs. and SS energy: 7.776 (S_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: 19
Temperature: 1.092857
Total energy: -838.206937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.206937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.719207 (E_RNA)
where:
Base-Base interactions energy: -568.018
where: short stacking energy: -231.358
Base-Backbone interact. energy: 2.660
local terms energy: -285.360569
where:
bonds (distance) C4'-P energy: -56.021
bonds (distance) P-C4' energy: -45.540
flat angles C4'-P-C4' energy: -72.704
flat angles P-C4'-P energy: -42.961
tors. eta vs tors. theta energy: -68.134
Dist. restrs. and SS energy: 12.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 19
Temperature: 1.157143
Total energy: -647.561476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -647.561476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.948229 (E_RNA)
where:
Base-Base interactions energy: -444.344
where: short stacking energy: -184.000
Base-Backbone interact. energy: -1.121
local terms energy: -228.555078
where:
bonds (distance) C4'-P energy: -50.047
bonds (distance) P-C4' energy: -58.302
flat angles C4'-P-C4' energy: -47.391
flat angles P-C4'-P energy: -32.000
tors. eta vs tors. theta energy: -40.815
Dist. restrs. and SS energy: 26.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 19
Temperature: 1.221429
Total energy: -683.753338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.753338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -706.506616 (E_RNA)
where:
Base-Base interactions energy: -478.977
where: short stacking energy: -163.769
Base-Backbone interact. energy: 1.302
local terms energy: -228.832252
where:
bonds (distance) C4'-P energy: -55.893
bonds (distance) P-C4' energy: -55.836
flat angles C4'-P-C4' energy: -56.005
flat angles P-C4'-P energy: -29.759
tors. eta vs tors. theta energy: -31.340
Dist. restrs. and SS energy: 22.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 19
Temperature: 1.285714
Total energy: -602.241083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -602.241083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.614672 (E_RNA)
where:
Base-Base interactions energy: -409.360
where: short stacking energy: -163.888
Base-Backbone interact. energy: -1.065
local terms energy: -219.287638
where:
bonds (distance) C4'-P energy: -45.820
bonds (distance) P-C4' energy: -47.376
flat angles C4'-P-C4' energy: -51.736
flat angles P-C4'-P energy: -36.172
tors. eta vs tors. theta energy: -38.184
Dist. restrs. and SS energy: 22.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.098 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -588.591706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -588.591706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.335724 (E_RNA)
where:
Base-Base interactions energy: -403.114
where: short stacking energy: -148.298
Base-Backbone interact. energy: 1.983
local terms energy: -204.217850
where:
bonds (distance) C4'-P energy: -55.643
bonds (distance) P-C4' energy: -55.592
flat angles C4'-P-C4' energy: -41.053
flat angles P-C4'-P energy: -17.562
tors. eta vs tors. theta energy: -34.367
Dist. restrs. and SS energy: 16.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -1032.063079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.063079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.960715 (E_RNA)
where:
Base-Base interactions energy: -706.949
where: short stacking energy: -309.167
Base-Backbone interact. energy: -0.233
local terms energy: -333.777916
where:
bonds (distance) C4'-P energy: -65.816
bonds (distance) P-C4' energy: -65.250
flat angles C4'-P-C4' energy: -67.794
flat angles P-C4'-P energy: -46.538
tors. eta vs tors. theta energy: -88.381
Dist. restrs. and SS energy: 8.898 (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: 8
=====================================
Write number: 20
Temperature: 0.964286
Total energy: -904.874673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.874673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.851559 (E_RNA)
where:
Base-Base interactions energy: -623.498
where: short stacking energy: -256.635
Base-Backbone interact. energy: -0.092
local terms energy: -291.261765
where:
bonds (distance) C4'-P energy: -59.382
bonds (distance) P-C4' energy: -66.934
flat angles C4'-P-C4' energy: -69.093
flat angles P-C4'-P energy: -30.775
tors. eta vs tors. theta energy: -65.078
Dist. restrs. and SS energy: 9.977 (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: 4
=====================================
Write number: 20
Temperature: 1.028571
Total energy: -909.087891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.087891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.211194 (E_RNA)
where:
Base-Base interactions energy: -629.720
where: short stacking energy: -244.935
Base-Backbone interact. energy: 0.466
local terms energy: -289.956836
where:
bonds (distance) C4'-P energy: -53.638
bonds (distance) P-C4' energy: -68.555
flat angles C4'-P-C4' energy: -72.265
flat angles P-C4'-P energy: -42.991
tors. eta vs tors. theta energy: -52.508
Dist. restrs. and SS energy: 10.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 20
Temperature: 1.092857
Total energy: -846.876638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.876638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.445810 (E_RNA)
where:
Base-Base interactions energy: -583.858
where: short stacking energy: -238.861
Base-Backbone interact. energy: 0.072
local terms energy: -277.659128
where:
bonds (distance) C4'-P energy: -60.146
bonds (distance) P-C4' energy: -53.958
flat angles C4'-P-C4' energy: -64.072
flat angles P-C4'-P energy: -39.755
tors. eta vs tors. theta energy: -59.728
Dist. restrs. and SS energy: 14.569 (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: 6
=====================================
Write number: 20
Temperature: 1.157143
Total energy: -708.480103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -708.480103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -727.101834 (E_RNA)
where:
Base-Base interactions energy: -482.908
where: short stacking energy: -188.875
Base-Backbone interact. energy: -1.891
local terms energy: -242.302332
where:
bonds (distance) C4'-P energy: -51.209
bonds (distance) P-C4' energy: -67.897
flat angles C4'-P-C4' energy: -48.557
flat angles P-C4'-P energy: -44.412
tors. eta vs tors. theta energy: -30.227
Dist. restrs. and SS energy: 18.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 20
Temperature: 1.221429
Total energy: -641.270515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -641.270515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.030008 (E_RNA)
where:
Base-Base interactions energy: -449.520
where: short stacking energy: -189.060
Base-Backbone interact. energy: 0.153
local terms energy: -213.663792
where:
bonds (distance) C4'-P energy: -46.295
bonds (distance) P-C4' energy: -45.973
flat angles C4'-P-C4' energy: -49.482
flat angles P-C4'-P energy: -34.896
tors. eta vs tors. theta energy: -37.017
Dist. restrs. and SS energy: 21.759 (S_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: 20
Temperature: 1.285714
Total energy: -637.456411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.456411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.019322 (E_RNA)
where:
Base-Base interactions energy: -431.673
where: short stacking energy: -171.614
Base-Backbone interact. energy: 0.384
local terms energy: -231.730672
where:
bonds (distance) C4'-P energy: -64.298
bonds (distance) P-C4' energy: -45.750
flat angles C4'-P-C4' energy: -55.973
flat angles P-C4'-P energy: -24.132
tors. eta vs tors. theta energy: -41.578
Dist. restrs. and SS energy: 25.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -534.948382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.948382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.702389 (E_RNA)
where:
Base-Base interactions energy: -375.758
where: short stacking energy: -147.001
Base-Backbone interact. energy: -1.720
local terms energy: -173.223878
where:
bonds (distance) C4'-P energy: -46.432
bonds (distance) P-C4' energy: -46.507
flat angles C4'-P-C4' energy: -38.508
flat angles P-C4'-P energy: -15.748
tors. eta vs tors. theta energy: -26.029
Dist. restrs. and SS energy: 15.754 (S_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: 21
Temperature: 0.900000
Total energy: -1016.281834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.281834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.104903 (E_RNA)
where:
Base-Base interactions energy: -701.142
where: short stacking energy: -303.129
Base-Backbone interact. energy: -0.505
local terms energy: -320.458106
where:
bonds (distance) C4'-P energy: -64.415
bonds (distance) P-C4' energy: -63.905
flat angles C4'-P-C4' energy: -65.481
flat angles P-C4'-P energy: -43.605
tors. eta vs tors. theta energy: -83.052
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: 2, replica: 4
=====================================
Write number: 21
Temperature: 0.964286
Total energy: -931.280643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -931.280643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.523289 (E_RNA)
where:
Base-Base interactions energy: -637.729
where: short stacking energy: -254.652
Base-Backbone interact. energy: -0.395
local terms energy: -303.399464
where:
bonds (distance) C4'-P energy: -62.654
bonds (distance) P-C4' energy: -72.658
flat angles C4'-P-C4' energy: -72.900
flat angles P-C4'-P energy: -38.331
tors. eta vs tors. theta energy: -56.857
Dist. restrs. and SS energy: 10.243 (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: 8
=====================================
Write number: 21
Temperature: 1.028571
Total energy: -868.891796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.891796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.107333 (E_RNA)
where:
Base-Base interactions energy: -613.387
where: short stacking energy: -256.580
Base-Backbone interact. energy: 0.710
local terms energy: -270.429996
where:
bonds (distance) C4'-P energy: -48.620
bonds (distance) P-C4' energy: -58.381
flat angles C4'-P-C4' energy: -57.679
flat angles P-C4'-P energy: -47.485
tors. eta vs tors. theta energy: -58.265
Dist. restrs. and SS energy: 14.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 21
Temperature: 1.092857
Total energy: -866.535231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.535231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.018256 (E_RNA)
where:
Base-Base interactions energy: -603.817
where: short stacking energy: -225.555
Base-Backbone interact. energy: 2.395
local terms energy: -278.596763
where:
bonds (distance) C4'-P energy: -64.271
bonds (distance) P-C4' energy: -67.315
flat angles C4'-P-C4' energy: -57.843
flat angles P-C4'-P energy: -39.491
tors. eta vs tors. theta energy: -49.677
Dist. restrs. and SS energy: 13.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 21
Temperature: 1.157143
Total energy: -712.120792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -712.120792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -726.477825 (E_RNA)
where:
Base-Base interactions energy: -483.985
where: short stacking energy: -188.681
Base-Backbone interact. energy: -1.092
local terms energy: -241.400104
where:
bonds (distance) C4'-P energy: -63.244
bonds (distance) P-C4' energy: -64.128
flat angles C4'-P-C4' energy: -49.625
flat angles P-C4'-P energy: -24.629
tors. eta vs tors. theta energy: -39.774
Dist. restrs. and SS energy: 14.357 (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: 1
=====================================
Write number: 21
Temperature: 1.221429
Total energy: -643.691602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.691602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.834098 (E_RNA)
where:
Base-Base interactions energy: -434.123
where: short stacking energy: -194.786
Base-Backbone interact. energy: -0.116
local terms energy: -233.595653
where:
bonds (distance) C4'-P energy: -55.499
bonds (distance) P-C4' energy: -51.042
flat angles C4'-P-C4' energy: -41.347
flat angles P-C4'-P energy: -45.365
tors. eta vs tors. theta energy: -40.343
Dist. restrs. and SS energy: 24.142 (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: 3
=====================================
Write number: 21
Temperature: 1.285714
Total energy: -616.047860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -616.047860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.886242 (E_RNA)
where:
Base-Base interactions energy: -426.790
where: short stacking energy: -175.643
Base-Backbone interact. energy: 2.614
local terms energy: -219.709858
where:
bonds (distance) C4'-P energy: -46.522
bonds (distance) P-C4' energy: -56.517
flat angles C4'-P-C4' energy: -42.543
flat angles P-C4'-P energy: -37.480
tors. eta vs tors. theta energy: -36.649
Dist. restrs. and SS energy: 27.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -612.281730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.281730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -625.742137 (E_RNA)
where:
Base-Base interactions energy: -429.385
where: short stacking energy: -151.549
Base-Backbone interact. energy: -0.978
local terms energy: -195.378803
where:
bonds (distance) C4'-P energy: -49.600
bonds (distance) P-C4' energy: -60.776
flat angles C4'-P-C4' energy: -22.715
flat angles P-C4'-P energy: -32.345
tors. eta vs tors. theta energy: -29.943
Dist. restrs. and SS energy: 13.460 (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: 5
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -1011.016253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.016253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.142666 (E_RNA)
where:
Base-Base interactions energy: -699.533
where: short stacking energy: -323.503
Base-Backbone interact. energy: -1.835
local terms energy: -320.773965
where:
bonds (distance) C4'-P energy: -62.514
bonds (distance) P-C4' energy: -62.840
flat angles C4'-P-C4' energy: -68.745
flat angles P-C4'-P energy: -48.343
tors. eta vs tors. theta energy: -78.332
Dist. restrs. and SS energy: 11.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 22
Temperature: 0.964286
Total energy: -950.470808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.470808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.940500 (E_RNA)
where:
Base-Base interactions energy: -658.987
where: short stacking energy: -262.492
Base-Backbone interact. energy: -0.875
local terms energy: -301.078024
where:
bonds (distance) C4'-P energy: -68.984
bonds (distance) P-C4' energy: -73.255
flat angles C4'-P-C4' energy: -57.304
flat angles P-C4'-P energy: -44.188
tors. eta vs tors. theta energy: -57.347
Dist. restrs. and SS energy: 10.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 22
Temperature: 1.028571
Total energy: -861.458440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.458440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.869346 (E_RNA)
where:
Base-Base interactions energy: -608.053
where: short stacking energy: -230.594
Base-Backbone interact. energy: -1.105
local terms energy: -259.710790
where:
bonds (distance) C4'-P energy: -51.662
bonds (distance) P-C4' energy: -57.301
flat angles C4'-P-C4' energy: -57.005
flat angles P-C4'-P energy: -37.715
tors. eta vs tors. theta energy: -56.028
Dist. restrs. and SS energy: 7.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 22
Temperature: 1.092857
Total energy: -835.773087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.773087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.688166 (E_RNA)
where:
Base-Base interactions energy: -570.255
where: short stacking energy: -230.088
Base-Backbone interact. energy: -0.809
local terms energy: -276.624776
where:
bonds (distance) C4'-P energy: -53.477
bonds (distance) P-C4' energy: -65.221
flat angles C4'-P-C4' energy: -68.005
flat angles P-C4'-P energy: -34.045
tors. eta vs tors. theta energy: -55.876
Dist. restrs. and SS energy: 11.915 (S_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: 22
Temperature: 1.157143
Total energy: -699.416071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -699.416071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -714.494040 (E_RNA)
where:
Base-Base interactions energy: -473.942
where: short stacking energy: -199.360
Base-Backbone interact. energy: -2.729
local terms energy: -237.822297
where:
bonds (distance) C4'-P energy: -63.021
bonds (distance) P-C4' energy: -55.623
flat angles C4'-P-C4' energy: -49.203
flat angles P-C4'-P energy: -24.196
tors. eta vs tors. theta energy: -45.779
Dist. restrs. and SS energy: 15.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 22
Temperature: 1.221429
Total energy: -687.465697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.465697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.573239 (E_RNA)
where:
Base-Base interactions energy: -471.458
where: short stacking energy: -191.030
Base-Backbone interact. energy: -0.303
local terms energy: -231.812346
where:
bonds (distance) C4'-P energy: -50.352
bonds (distance) P-C4' energy: -66.907
flat angles C4'-P-C4' energy: -56.599
flat angles P-C4'-P energy: -15.532
tors. eta vs tors. theta energy: -42.422
Dist. restrs. and SS energy: 16.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 22
Temperature: 1.285714
Total energy: -673.860735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -673.860735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.815905 (E_RNA)
where:
Base-Base interactions energy: -482.454
where: short stacking energy: -176.434
Base-Backbone interact. energy: 0.643
local terms energy: -212.017168
where:
bonds (distance) C4'-P energy: -42.844
bonds (distance) P-C4' energy: -51.503
flat angles C4'-P-C4' energy: -51.318
flat angles P-C4'-P energy: -25.164
tors. eta vs tors. theta energy: -41.188
Dist. restrs. and SS energy: 18.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -550.437530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.437530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.486652 (E_RNA)
where:
Base-Base interactions energy: -367.774
where: short stacking energy: -127.371
Base-Backbone interact. energy: 1.485
local terms energy: -213.198057
where:
bonds (distance) C4'-P energy: -60.759
bonds (distance) P-C4' energy: -59.906
flat angles C4'-P-C4' energy: -46.527
flat angles P-C4'-P energy: -27.733
tors. eta vs tors. theta energy: -18.275
Dist. restrs. and SS energy: 29.049 (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: 5
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -994.802967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.802967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.382820 (E_RNA)
where:
Base-Base interactions energy: -701.716
where: short stacking energy: -296.547
Base-Backbone interact. energy: 1.177
local terms energy: -303.906192
where:
bonds (distance) C4'-P energy: -68.858
bonds (distance) P-C4' energy: -62.733
flat angles C4'-P-C4' energy: -63.067
flat angles P-C4'-P energy: -36.139
tors. eta vs tors. theta energy: -73.110
Dist. restrs. and SS energy: 8.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 23
Temperature: 0.964286
Total energy: -947.553971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.553971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.404520 (E_RNA)
where:
Base-Base interactions energy: -668.691
where: short stacking energy: -280.544
Base-Backbone interact. energy: -0.372
local terms energy: -292.342248
where:
bonds (distance) C4'-P energy: -59.681
bonds (distance) P-C4' energy: -68.298
flat angles C4'-P-C4' energy: -63.108
flat angles P-C4'-P energy: -40.352
tors. eta vs tors. theta energy: -60.903
Dist. restrs. and SS energy: 13.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 23
Temperature: 1.028571
Total energy: -893.472617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.472617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.047291 (E_RNA)
where:
Base-Base interactions energy: -625.498
where: short stacking energy: -233.363
Base-Backbone interact. energy: 0.505
local terms energy: -274.054301
where:
bonds (distance) C4'-P energy: -52.450
bonds (distance) P-C4' energy: -70.057
flat angles C4'-P-C4' energy: -57.436
flat angles P-C4'-P energy: -40.918
tors. eta vs tors. theta energy: -53.194
Dist. restrs. and SS energy: 5.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 23
Temperature: 1.092857
Total energy: -802.929084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.929084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.438969 (E_RNA)
where:
Base-Base interactions energy: -550.531
where: short stacking energy: -226.377
Base-Backbone interact. energy: -0.407
local terms energy: -265.501718
where:
bonds (distance) C4'-P energy: -64.132
bonds (distance) P-C4' energy: -60.197
flat angles C4'-P-C4' energy: -55.431
flat angles P-C4'-P energy: -38.107
tors. eta vs tors. theta energy: -47.634
Dist. restrs. and SS energy: 13.510 (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: 1
=====================================
Write number: 23
Temperature: 1.157143
Total energy: -702.794233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -702.794233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.587813 (E_RNA)
where:
Base-Base interactions energy: -465.527
where: short stacking energy: -192.311
Base-Backbone interact. energy: 0.081
local terms energy: -255.141755
where:
bonds (distance) C4'-P energy: -54.889
bonds (distance) P-C4' energy: -64.374
flat angles C4'-P-C4' energy: -60.353
flat angles P-C4'-P energy: -30.800
tors. eta vs tors. theta energy: -44.726
Dist. restrs. and SS energy: 17.794 (S_DIST_RNA)
chem. 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: 1.221429
Total energy: -692.841601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.841601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.999703 (E_RNA)
where:
Base-Base interactions energy: -475.003
where: short stacking energy: -145.275
Base-Backbone interact. energy: -2.794
local terms energy: -231.202293
where:
bonds (distance) C4'-P energy: -47.657
bonds (distance) P-C4' energy: -55.492
flat angles C4'-P-C4' energy: -53.084
flat angles P-C4'-P energy: -38.882
tors. eta vs tors. theta energy: -36.087
Dist. restrs. and SS energy: 16.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 23
Temperature: 1.285714
Total energy: -741.076327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.076327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.108191 (E_RNA)
where:
Base-Base interactions energy: -535.116
where: short stacking energy: -205.717
Base-Backbone interact. energy: 1.674
local terms energy: -222.088808
where:
bonds (distance) C4'-P energy: -55.703
bonds (distance) P-C4' energy: -37.294
flat angles C4'-P-C4' energy: -46.335
flat angles P-C4'-P energy: -38.820
tors. eta vs tors. theta energy: -43.938
Dist. restrs. and SS energy: 11.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.422 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -552.535786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.535786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -585.315985 (E_RNA)
where:
Base-Base interactions energy: -389.014
where: short stacking energy: -172.476
Base-Backbone interact. energy: -0.130
local terms energy: -196.172045
where:
bonds (distance) C4'-P energy: -52.191
bonds (distance) P-C4' energy: -51.415
flat angles C4'-P-C4' energy: -36.263
flat angles P-C4'-P energy: -27.083
tors. eta vs tors. theta energy: -29.220
Dist. restrs. and SS energy: 32.780 (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: 5
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -1017.988118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.988118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.517658 (E_RNA)
where:
Base-Base interactions energy: -723.135
where: short stacking energy: -307.418
Base-Backbone interact. energy: 0.491
local terms energy: -305.873294
where:
bonds (distance) C4'-P energy: -64.114
bonds (distance) P-C4' energy: -61.615
flat angles C4'-P-C4' energy: -67.100
flat angles P-C4'-P energy: -39.311
tors. eta vs tors. theta energy: -73.733
Dist. restrs. and SS energy: 10.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 24
Temperature: 0.964286
Total energy: -952.721701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.721701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.484262 (E_RNA)
where:
Base-Base interactions energy: -663.437
where: short stacking energy: -276.253
Base-Backbone interact. energy: -2.178
local terms energy: -299.868688
where:
bonds (distance) C4'-P energy: -64.536
bonds (distance) P-C4' energy: -71.552
flat angles C4'-P-C4' energy: -74.169
flat angles P-C4'-P energy: -35.742
tors. eta vs tors. theta energy: -53.870
Dist. restrs. and SS energy: 12.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 24
Temperature: 1.028571
Total energy: -905.424684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.424684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.486259 (E_RNA)
where:
Base-Base interactions energy: -630.233
where: short stacking energy: -236.619
Base-Backbone interact. energy: -2.363
local terms energy: -277.889647
where:
bonds (distance) C4'-P energy: -57.369
bonds (distance) P-C4' energy: -54.735
flat angles C4'-P-C4' energy: -46.995
flat angles P-C4'-P energy: -55.591
tors. eta vs tors. theta energy: -63.200
Dist. restrs. and SS energy: 5.062 (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: 8
=====================================
Write number: 24
Temperature: 1.092857
Total energy: -794.802044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.802044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.681726 (E_RNA)
where:
Base-Base interactions energy: -525.194
where: short stacking energy: -216.377
Base-Backbone interact. energy: 3.562
local terms energy: -287.049362
where:
bonds (distance) C4'-P energy: -62.036
bonds (distance) P-C4' energy: -68.934
flat angles C4'-P-C4' energy: -63.439
flat angles P-C4'-P energy: -41.463
tors. eta vs tors. theta energy: -51.177
Dist. restrs. and SS energy: 13.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 24
Temperature: 1.157143
Total energy: -751.875493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.875493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.675138 (E_RNA)
where:
Base-Base interactions energy: -522.570
where: short stacking energy: -216.406
Base-Backbone interact. energy: -1.535
local terms energy: -245.570523
where:
bonds (distance) C4'-P energy: -57.129
bonds (distance) P-C4' energy: -53.558
flat angles C4'-P-C4' energy: -55.966
flat angles P-C4'-P energy: -28.314
tors. eta vs tors. theta energy: -50.604
Dist. restrs. and SS energy: 17.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 24
Temperature: 1.221429
Total energy: -721.218769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.218769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.363089 (E_RNA)
where:
Base-Base interactions energy: -494.090
where: short stacking energy: -206.592
Base-Backbone interact. energy: 0.101
local terms energy: -242.391662
where:
bonds (distance) C4'-P energy: -58.366
bonds (distance) P-C4' energy: -51.807
flat angles C4'-P-C4' energy: -52.138
flat angles P-C4'-P energy: -35.291
tors. eta vs tors. theta energy: -44.788
Dist. restrs. and SS energy: 15.144 (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: 2
=====================================
Write number: 24
Temperature: 1.285714
Total energy: -763.242582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.242582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.714954 (E_RNA)
where:
Base-Base interactions energy: -535.425
where: short stacking energy: -204.739
Base-Backbone interact. energy: 1.131
local terms energy: -244.341883
where:
bonds (distance) C4'-P energy: -66.923
bonds (distance) P-C4' energy: -61.049
flat angles C4'-P-C4' energy: -39.690
flat angles P-C4'-P energy: -35.477
tors. eta vs tors. theta energy: -41.204
Dist. restrs. and SS energy: 13.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -563.762552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.762552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -593.563456 (E_RNA)
where:
Base-Base interactions energy: -372.081
where: short stacking energy: -165.839
Base-Backbone interact. energy: 4.210
local terms energy: -225.692160
where:
bonds (distance) C4'-P energy: -64.050
bonds (distance) P-C4' energy: -49.361
flat angles C4'-P-C4' energy: -39.818
flat angles P-C4'-P energy: -33.790
tors. eta vs tors. theta energy: -38.673
Dist. restrs. and SS energy: 29.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -1035.509336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.509336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.962319 (E_RNA)
where:
Base-Base interactions energy: -713.505
where: short stacking energy: -296.498
Base-Backbone interact. energy: -0.518
local terms energy: -329.939020
where:
bonds (distance) C4'-P energy: -75.067
bonds (distance) P-C4' energy: -59.782
flat angles C4'-P-C4' energy: -70.691
flat angles P-C4'-P energy: -48.967
tors. eta vs tors. theta energy: -75.433
Dist. restrs. and SS energy: 8.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 25
Temperature: 0.964286
Total energy: -941.220766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.220766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.453859 (E_RNA)
where:
Base-Base interactions energy: -644.113
where: short stacking energy: -267.617
Base-Backbone interact. energy: -1.245
local terms energy: -307.095933
where:
bonds (distance) C4'-P energy: -54.604
bonds (distance) P-C4' energy: -78.662
flat angles C4'-P-C4' energy: -70.207
flat angles P-C4'-P energy: -46.238
tors. eta vs tors. theta energy: -57.385
Dist. restrs. and SS energy: 11.233 (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: 7
=====================================
Write number: 25
Temperature: 1.028571
Total energy: -914.434352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.434352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.596295 (E_RNA)
where:
Base-Base interactions energy: -629.703
where: short stacking energy: -244.437
Base-Backbone interact. energy: -1.413
local terms energy: -287.480502
where:
bonds (distance) C4'-P energy: -57.566
bonds (distance) P-C4' energy: -64.449
flat angles C4'-P-C4' energy: -69.333
flat angles P-C4'-P energy: -35.451
tors. eta vs tors. theta energy: -60.681
Dist. restrs. and SS energy: 4.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 25
Temperature: 1.092857
Total energy: -795.377944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.377944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.436570 (E_RNA)
where:
Base-Base interactions energy: -540.681
where: short stacking energy: -218.332
Base-Backbone interact. energy: -1.527
local terms energy: -265.228524
where:
bonds (distance) C4'-P energy: -55.096
bonds (distance) P-C4' energy: -65.843
flat angles C4'-P-C4' energy: -64.065
flat angles P-C4'-P energy: -30.226
tors. eta vs tors. theta energy: -49.999
Dist. restrs. and SS energy: 12.059 (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: 6
=====================================
Write number: 25
Temperature: 1.157143
Total energy: -756.670924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.670924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.888655 (E_RNA)
where:
Base-Base interactions energy: -529.883
where: short stacking energy: -205.038
Base-Backbone interact. energy: -0.804
local terms energy: -238.201558
where:
bonds (distance) C4'-P energy: -55.085
bonds (distance) P-C4' energy: -61.054
flat angles C4'-P-C4' energy: -46.121
flat angles P-C4'-P energy: -32.744
tors. eta vs tors. theta energy: -43.197
Dist. restrs. and SS energy: 12.218 (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: 2
=====================================
Write number: 25
Temperature: 1.221429
Total energy: -757.668671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.668671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.422591 (E_RNA)
where:
Base-Base interactions energy: -521.084
where: short stacking energy: -211.051
Base-Backbone interact. energy: -2.470
local terms energy: -250.868642
where:
bonds (distance) C4'-P energy: -50.947
bonds (distance) P-C4' energy: -63.089
flat angles C4'-P-C4' energy: -52.655
flat angles P-C4'-P energy: -34.967
tors. eta vs tors. theta energy: -49.210
Dist. restrs. and SS energy: 16.754 (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: 25
Temperature: 1.285714
Total energy: -662.998602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -662.998602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -684.026098 (E_RNA)
where:
Base-Base interactions energy: -451.708
where: short stacking energy: -181.802
Base-Backbone interact. energy: 1.498
local terms energy: -233.968568
where:
bonds (distance) C4'-P energy: -47.051
bonds (distance) P-C4' energy: -62.484
flat angles C4'-P-C4' energy: -51.456
flat angles P-C4'-P energy: -29.706
tors. eta vs tors. theta energy: -43.272
Dist. restrs. and SS energy: 21.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -581.019838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -581.019838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -605.423531 (E_RNA)
where:
Base-Base interactions energy: -384.540
where: short stacking energy: -137.609
Base-Backbone interact. energy: 1.730
local terms energy: -223.827592
where:
bonds (distance) C4'-P energy: -53.513
bonds (distance) P-C4' energy: -65.419
flat angles C4'-P-C4' energy: -48.114
flat angles P-C4'-P energy: -30.884
tors. eta vs tors. theta energy: -25.898
Dist. restrs. and SS energy: 24.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -1058.670382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.670382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.022395 (E_RNA)
where:
Base-Base interactions energy: -734.762
where: short stacking energy: -304.596
Base-Backbone interact. energy: -1.256
local terms energy: -330.004427
where:
bonds (distance) C4'-P energy: -69.721
bonds (distance) P-C4' energy: -67.723
flat angles C4'-P-C4' energy: -70.469
flat angles P-C4'-P energy: -43.343
tors. eta vs tors. theta energy: -78.749
Dist. restrs. and SS energy: 7.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 26
Temperature: 0.964286
Total energy: -942.343544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.343544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.803786 (E_RNA)
where:
Base-Base interactions energy: -656.372
where: short stacking energy: -262.608
Base-Backbone interact. energy: 1.105
local terms energy: -299.536405
where:
bonds (distance) C4'-P energy: -69.175
bonds (distance) P-C4' energy: -67.663
flat angles C4'-P-C4' energy: -76.628
flat angles P-C4'-P energy: -32.884
tors. eta vs tors. theta energy: -53.187
Dist. restrs. and SS energy: 12.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 26
Temperature: 1.028571
Total energy: -898.462706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.462706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.857119 (E_RNA)
where:
Base-Base interactions energy: -606.910
where: short stacking energy: -224.041
Base-Backbone interact. energy: 1.991
local terms energy: -297.938846
where:
bonds (distance) C4'-P energy: -69.672
bonds (distance) P-C4' energy: -63.038
flat angles C4'-P-C4' energy: -60.097
flat angles P-C4'-P energy: -46.935
tors. eta vs tors. theta energy: -58.197
Dist. restrs. and SS energy: 4.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 26
Temperature: 1.092857
Total energy: -825.950559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.950559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.657963 (E_RNA)
where:
Base-Base interactions energy: -554.730
where: short stacking energy: -226.267
Base-Backbone interact. energy: -0.206
local terms energy: -278.722012
where:
bonds (distance) C4'-P energy: -59.515
bonds (distance) P-C4' energy: -67.659
flat angles C4'-P-C4' energy: -60.588
flat angles P-C4'-P energy: -37.959
tors. eta vs tors. theta energy: -53.001
Dist. restrs. and SS energy: 7.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 26
Temperature: 1.157143
Total energy: -789.690721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.690721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.477131 (E_RNA)
where:
Base-Base interactions energy: -563.481
where: short stacking energy: -213.885
Base-Backbone interact. energy: -0.120
local terms energy: -242.875540
where:
bonds (distance) C4'-P energy: -50.907
bonds (distance) P-C4' energy: -40.828
flat angles C4'-P-C4' energy: -57.043
flat angles P-C4'-P energy: -38.722
tors. eta vs tors. theta energy: -55.375
Dist. restrs. and SS energy: 16.786 (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: 2
=====================================
Write number: 26
Temperature: 1.221429
Total energy: -791.025738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.025738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.474703 (E_RNA)
where:
Base-Base interactions energy: -555.115
where: short stacking energy: -233.964
Base-Backbone interact. energy: -0.956
local terms energy: -255.536136
where:
bonds (distance) C4'-P energy: -56.838
bonds (distance) P-C4' energy: -53.107
flat angles C4'-P-C4' energy: -47.678
flat angles P-C4'-P energy: -37.660
tors. eta vs tors. theta energy: -60.252
Dist. restrs. and SS energy: 19.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 26
Temperature: 1.285714
Total energy: -633.476468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -633.476468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.911902 (E_RNA)
where:
Base-Base interactions energy: -458.084
where: short stacking energy: -200.139
Base-Backbone interact. energy: 0.827
local terms energy: -208.654564
where:
bonds (distance) C4'-P energy: -53.413
bonds (distance) P-C4' energy: -47.654
flat angles C4'-P-C4' energy: -45.718
flat angles P-C4'-P energy: -24.607
tors. eta vs tors. theta energy: -37.262
Dist. restrs. and SS energy: 32.435 (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: 3
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -576.877951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.877951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.647055 (E_RNA)
where:
Base-Base interactions energy: -409.726
where: short stacking energy: -148.905
Base-Backbone interact. energy: 5.845
local terms energy: -193.280952
where:
bonds (distance) C4'-P energy: -36.011
bonds (distance) P-C4' energy: -54.564
flat angles C4'-P-C4' energy: -56.828
flat angles P-C4'-P energy: -20.562
tors. eta vs tors. theta energy: -25.316
Dist. restrs. and SS energy: 18.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -1059.741142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.741142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.622616 (E_RNA)
where:
Base-Base interactions energy: -743.489
where: short stacking energy: -310.940
Base-Backbone interact. energy: -1.455
local terms energy: -320.725525
where:
bonds (distance) C4'-P energy: -67.152
bonds (distance) P-C4' energy: -69.500
flat angles C4'-P-C4' energy: -64.465
flat angles P-C4'-P energy: -42.524
tors. eta vs tors. theta energy: -77.085
Dist. restrs. and SS energy: 5.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 27
Temperature: 0.964286
Total energy: -970.141868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.141868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.040398 (E_RNA)
where:
Base-Base interactions energy: -670.232
where: short stacking energy: -273.566
Base-Backbone interact. energy: -1.171
local terms energy: -310.636757
where:
bonds (distance) C4'-P energy: -64.731
bonds (distance) P-C4' energy: -71.767
flat angles C4'-P-C4' energy: -69.897
flat angles P-C4'-P energy: -42.437
tors. eta vs tors. theta energy: -61.804
Dist. restrs. and SS energy: 11.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 27
Temperature: 1.028571
Total energy: -895.065127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.065127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.815776 (E_RNA)
where:
Base-Base interactions energy: -625.093
where: short stacking energy: -246.553
Base-Backbone interact. energy: 1.533
local terms energy: -277.434601
where:
bonds (distance) C4'-P energy: -58.314
bonds (distance) P-C4' energy: -55.267
flat angles C4'-P-C4' energy: -62.996
flat angles P-C4'-P energy: -34.936
tors. eta vs tors. theta energy: -65.920
Dist. restrs. and SS energy: 5.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 27
Temperature: 1.092857
Total energy: -823.188138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.188138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.161174 (E_RNA)
where:
Base-Base interactions energy: -559.765
where: short stacking energy: -230.314
Base-Backbone interact. energy: -0.629
local terms energy: -273.767346
where:
bonds (distance) C4'-P energy: -57.289
bonds (distance) P-C4' energy: -54.223
flat angles C4'-P-C4' energy: -66.313
flat angles P-C4'-P energy: -41.815
tors. eta vs tors. theta energy: -54.126
Dist. restrs. and SS energy: 10.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 27
Temperature: 1.157143
Total energy: -796.332638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.332638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.862789 (E_RNA)
where:
Base-Base interactions energy: -556.995
where: short stacking energy: -214.174
Base-Backbone interact. energy: 0.222
local terms energy: -261.181516
where:
bonds (distance) C4'-P energy: -47.874
bonds (distance) P-C4' energy: -74.860
flat angles C4'-P-C4' energy: -62.748
flat angles P-C4'-P energy: -29.201
tors. eta vs tors. theta energy: -46.498
Dist. restrs. and SS energy: 21.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 27
Temperature: 1.221429
Total energy: -750.369908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.369908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.697892 (E_RNA)
where:
Base-Base interactions energy: -505.740
where: short stacking energy: -205.157
Base-Backbone interact. energy: -0.886
local terms energy: -267.893373
where:
bonds (distance) C4'-P energy: -64.552
bonds (distance) P-C4' energy: -60.711
flat angles C4'-P-C4' energy: -49.580
flat angles P-C4'-P energy: -39.589
tors. eta vs tors. theta energy: -53.461
Dist. restrs. and SS energy: 22.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 27
Temperature: 1.285714
Total energy: -639.301935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.301935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -662.691763 (E_RNA)
where:
Base-Base interactions energy: -455.106
where: short stacking energy: -186.610
Base-Backbone interact. energy: 0.335
local terms energy: -207.921081
where:
bonds (distance) C4'-P energy: -41.749
bonds (distance) P-C4' energy: -49.719
flat angles C4'-P-C4' energy: -43.669
flat angles P-C4'-P energy: -38.579
tors. eta vs tors. theta energy: -34.205
Dist. restrs. and SS energy: 23.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -583.693224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -583.693224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -608.719697 (E_RNA)
where:
Base-Base interactions energy: -395.235
where: short stacking energy: -144.775
Base-Backbone interact. energy: -0.944
local terms energy: -212.541069
where:
bonds (distance) C4'-P energy: -49.297
bonds (distance) P-C4' energy: -52.576
flat angles C4'-P-C4' energy: -47.263
flat angles P-C4'-P energy: -24.647
tors. eta vs tors. theta energy: -38.758
Dist. restrs. and SS energy: 25.026 (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: 5
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -1055.868749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.868749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.855125 (E_RNA)
where:
Base-Base interactions energy: -743.122
where: short stacking energy: -323.286
Base-Backbone interact. energy: -2.018
local terms energy: -320.714408
where:
bonds (distance) C4'-P energy: -49.631
bonds (distance) P-C4' energy: -52.124
flat angles C4'-P-C4' energy: -80.538
flat angles P-C4'-P energy: -56.446
tors. eta vs tors. theta energy: -81.977
Dist. restrs. and SS energy: 9.986 (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: 4
=====================================
Write number: 28
Temperature: 0.964286
Total energy: -968.650334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.650334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.654297 (E_RNA)
where:
Base-Base interactions energy: -691.871
where: short stacking energy: -267.323
Base-Backbone interact. energy: -0.201
local terms energy: -286.236215
where:
bonds (distance) C4'-P energy: -62.377
bonds (distance) P-C4' energy: -72.284
flat angles C4'-P-C4' energy: -58.952
flat angles P-C4'-P energy: -41.034
tors. eta vs tors. theta energy: -51.590
Dist. restrs. and SS energy: 9.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 28
Temperature: 1.028571
Total energy: -888.152573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.152573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.242438 (E_RNA)
where:
Base-Base interactions energy: -629.773
where: short stacking energy: -248.550
Base-Backbone interact. energy: -0.468
local terms energy: -265.129827
where:
bonds (distance) C4'-P energy: -65.107
bonds (distance) P-C4' energy: -63.426
flat angles C4'-P-C4' energy: -56.516
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: -55.669
Dist. restrs. and SS energy: 7.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 28
Temperature: 1.092857
Total energy: -838.397906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.397906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.316120 (E_RNA)
where:
Base-Base interactions energy: -581.922
where: short stacking energy: -237.486
Base-Backbone interact. energy: 0.008
local terms energy: -266.401572
where:
bonds (distance) C4'-P energy: -62.482
bonds (distance) P-C4' energy: -62.103
flat angles C4'-P-C4' energy: -56.505
flat angles P-C4'-P energy: -31.010
tors. eta vs tors. theta energy: -54.301
Dist. restrs. and SS energy: 9.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 28
Temperature: 1.157143
Total energy: -787.045096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.045096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.911977 (E_RNA)
where:
Base-Base interactions energy: -561.484
where: short stacking energy: -232.504
Base-Backbone interact. energy: -1.190
local terms energy: -248.359303
where:
bonds (distance) C4'-P energy: -60.583
bonds (distance) P-C4' energy: -47.990
flat angles C4'-P-C4' energy: -52.642
flat angles P-C4'-P energy: -33.694
tors. eta vs tors. theta energy: -53.450
Dist. restrs. and SS energy: 19.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.121 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 28
Temperature: 1.221429
Total energy: -742.850892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.850892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.890056 (E_RNA)
where:
Base-Base interactions energy: -547.302
where: short stacking energy: -206.635
Base-Backbone interact. energy: -2.605
local terms energy: -211.983123
where:
bonds (distance) C4'-P energy: -53.077
bonds (distance) P-C4' energy: -37.669
flat angles C4'-P-C4' energy: -59.552
flat angles P-C4'-P energy: -16.909
tors. eta vs tors. theta energy: -44.777
Dist. restrs. and SS energy: 19.039 (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: 28
Temperature: 1.285714
Total energy: -638.101823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.101823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.791573 (E_RNA)
where:
Base-Base interactions energy: -439.710
where: short stacking energy: -180.147
Base-Backbone interact. energy: 2.424
local terms energy: -228.592516
where:
bonds (distance) C4'-P energy: -50.986
bonds (distance) P-C4' energy: -59.110
flat angles C4'-P-C4' energy: -51.663
flat angles P-C4'-P energy: -30.250
tors. eta vs tors. theta energy: -36.584
Dist. restrs. and SS energy: 27.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -600.870384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -600.870384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.650292 (E_RNA)
where:
Base-Base interactions energy: -422.276
where: short stacking energy: -166.398
Base-Backbone interact. energy: 3.075
local terms energy: -198.449092
where:
bonds (distance) C4'-P energy: -38.511
bonds (distance) P-C4' energy: -51.783
flat angles C4'-P-C4' energy: -52.220
flat angles P-C4'-P energy: -20.990
tors. eta vs tors. theta energy: -34.944
Dist. restrs. and SS energy: 16.780 (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: 5
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -1074.599598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.599598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.203146 (E_RNA)
where:
Base-Base interactions energy: -742.376
where: short stacking energy: -330.029
Base-Backbone interact. energy: 0.726
local terms energy: -342.553515
where:
bonds (distance) C4'-P energy: -55.221
bonds (distance) P-C4' energy: -70.387
flat angles C4'-P-C4' energy: -74.120
flat angles P-C4'-P energy: -54.221
tors. eta vs tors. theta energy: -88.605
Dist. restrs. and SS energy: 9.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 29
Temperature: 0.964286
Total energy: -976.642154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.642154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.202721 (E_RNA)
where:
Base-Base interactions energy: -673.810
where: short stacking energy: -264.195
Base-Backbone interact. energy: -0.667
local terms energy: -308.725161
where:
bonds (distance) C4'-P energy: -64.013
bonds (distance) P-C4' energy: -72.721
flat angles C4'-P-C4' energy: -64.969
flat angles P-C4'-P energy: -43.070
tors. eta vs tors. theta energy: -63.952
Dist. restrs. and SS energy: 6.561 (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: 29
Temperature: 1.028571
Total energy: -902.547696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.547696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.945669 (E_RNA)
where:
Base-Base interactions energy: -640.196
where: short stacking energy: -245.631
Base-Backbone interact. energy: -1.281
local terms energy: -264.468147
where:
bonds (distance) C4'-P energy: -46.570
bonds (distance) P-C4' energy: -59.782
flat angles C4'-P-C4' energy: -66.004
flat angles P-C4'-P energy: -36.132
tors. eta vs tors. theta energy: -55.980
Dist. restrs. and SS energy: 3.398 (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: 8
=====================================
Write number: 29
Temperature: 1.092857
Total energy: -835.050311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.050311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.312446 (E_RNA)
where:
Base-Base interactions energy: -575.674
where: short stacking energy: -232.346
Base-Backbone interact. energy: 0.892
local terms energy: -271.530405
where:
bonds (distance) C4'-P energy: -55.651
bonds (distance) P-C4' energy: -63.548
flat angles C4'-P-C4' energy: -55.682
flat angles P-C4'-P energy: -41.168
tors. eta vs tors. theta energy: -55.482
Dist. restrs. and SS energy: 11.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 29
Temperature: 1.157143
Total energy: -810.643362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.643362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.364000 (E_RNA)
where:
Base-Base interactions energy: -561.791
where: short stacking energy: -211.845
Base-Backbone interact. energy: -0.831
local terms energy: -258.741909
where:
bonds (distance) C4'-P energy: -47.058
bonds (distance) P-C4' energy: -70.102
flat angles C4'-P-C4' energy: -58.398
flat angles P-C4'-P energy: -34.395
tors. eta vs tors. theta energy: -48.789
Dist. restrs. and SS energy: 10.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 29
Temperature: 1.221429
Total energy: -698.194075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -698.194075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -715.954829 (E_RNA)
where:
Base-Base interactions energy: -470.996
where: short stacking energy: -185.112
Base-Backbone interact. energy: -0.347
local terms energy: -244.611984
where:
bonds (distance) C4'-P energy: -56.076
bonds (distance) P-C4' energy: -57.395
flat angles C4'-P-C4' energy: -65.298
flat angles P-C4'-P energy: -27.251
tors. eta vs tors. theta energy: -38.592
Dist. restrs. and SS energy: 17.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 29
Temperature: 1.285714
Total energy: -659.556581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.556581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -677.141157 (E_RNA)
where:
Base-Base interactions energy: -444.575
where: short stacking energy: -160.679
Base-Backbone interact. energy: 5.209
local terms energy: -238.916229
where:
bonds (distance) C4'-P energy: -51.891
bonds (distance) P-C4' energy: -58.316
flat angles C4'-P-C4' energy: -55.518
flat angles P-C4'-P energy: -35.176
tors. eta vs tors. theta energy: -38.015
Dist. restrs. and SS energy: 17.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -614.154841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -614.154841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -634.630602 (E_RNA)
where:
Base-Base interactions energy: -442.389
where: short stacking energy: -167.939
Base-Backbone interact. energy: 2.148
local terms energy: -194.390026
where:
bonds (distance) C4'-P energy: -54.905
bonds (distance) P-C4' energy: -39.762
flat angles C4'-P-C4' energy: -44.641
flat angles P-C4'-P energy: -19.977
tors. eta vs tors. theta energy: -35.106
Dist. restrs. and SS energy: 20.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -1081.088237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.088237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.037270 (E_RNA)
where:
Base-Base interactions energy: -749.605
where: short stacking energy: -323.949
Base-Backbone interact. energy: -1.557
local terms energy: -339.874939
where:
bonds (distance) C4'-P energy: -70.340
bonds (distance) P-C4' energy: -67.905
flat angles C4'-P-C4' energy: -72.554
flat angles P-C4'-P energy: -37.662
tors. eta vs tors. theta energy: -91.413
Dist. restrs. and SS energy: 9.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 30
Temperature: 0.964286
Total energy: -985.978511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.978511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.056968 (E_RNA)
where:
Base-Base interactions energy: -686.548
where: short stacking energy: -263.286
Base-Backbone interact. energy: -1.453
local terms energy: -305.056116
where:
bonds (distance) C4'-P energy: -72.794
bonds (distance) P-C4' energy: -72.063
flat angles C4'-P-C4' energy: -65.160
flat angles P-C4'-P energy: -37.249
tors. eta vs tors. theta energy: -57.790
Dist. restrs. and SS energy: 7.078 (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: 30
Temperature: 1.028571
Total energy: -901.032038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.032038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.254790 (E_RNA)
where:
Base-Base interactions energy: -632.473
where: short stacking energy: -256.976
Base-Backbone interact. energy: 0.408
local terms energy: -276.189807
where:
bonds (distance) C4'-P energy: -51.590
bonds (distance) P-C4' energy: -61.804
flat angles C4'-P-C4' energy: -75.789
flat angles P-C4'-P energy: -35.036
tors. eta vs tors. theta energy: -51.971
Dist. restrs. and SS energy: 7.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 30
Temperature: 1.092857
Total energy: -840.585345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.585345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.892676 (E_RNA)
where:
Base-Base interactions energy: -585.590
where: short stacking energy: -218.442
Base-Backbone interact. energy: 3.212
local terms energy: -266.514478
where:
bonds (distance) C4'-P energy: -64.572
bonds (distance) P-C4' energy: -56.306
flat angles C4'-P-C4' energy: -53.389
flat angles P-C4'-P energy: -31.308
tors. eta vs tors. theta energy: -60.940
Dist. restrs. and SS energy: 8.307 (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: 2
=====================================
Write number: 30
Temperature: 1.157143
Total energy: -859.701652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.701652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.420926 (E_RNA)
where:
Base-Base interactions energy: -605.932
where: short stacking energy: -233.380
Base-Backbone interact. energy: -0.902
local terms energy: -258.586801
where:
bonds (distance) C4'-P energy: -51.348
bonds (distance) P-C4' energy: -57.516
flat angles C4'-P-C4' energy: -56.819
flat angles P-C4'-P energy: -40.965
tors. eta vs tors. theta energy: -51.939
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: 6, replica: 6
=====================================
Write number: 30
Temperature: 1.221429
Total energy: -685.119094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -685.119094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.712795 (E_RNA)
where:
Base-Base interactions energy: -485.158
where: short stacking energy: -163.060
Base-Backbone interact. energy: -1.365
local terms energy: -217.190190
where:
bonds (distance) C4'-P energy: -63.107
bonds (distance) P-C4' energy: -54.509
flat angles C4'-P-C4' energy: -39.027
flat angles P-C4'-P energy: -28.530
tors. eta vs tors. theta energy: -32.017
Dist. restrs. and SS energy: 18.594 (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: 3
=====================================
Write number: 30
Temperature: 1.285714
Total energy: -682.515025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -682.515025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -705.495611 (E_RNA)
where:
Base-Base interactions energy: -482.696
where: short stacking energy: -191.037
Base-Backbone interact. energy: -0.751
local terms energy: -222.047715
where:
bonds (distance) C4'-P energy: -61.609
bonds (distance) P-C4' energy: -54.807
flat angles C4'-P-C4' energy: -27.876
flat angles P-C4'-P energy: -38.380
tors. eta vs tors. theta energy: -39.376
Dist. restrs. and SS energy: 22.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -572.116926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.116926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -595.274170 (E_RNA)
where:
Base-Base interactions energy: -406.314
where: short stacking energy: -146.964
Base-Backbone interact. energy: -0.243
local terms energy: -188.716434
where:
bonds (distance) C4'-P energy: -49.093
bonds (distance) P-C4' energy: -40.559
flat angles C4'-P-C4' energy: -45.599
flat angles P-C4'-P energy: -28.098
tors. eta vs tors. theta energy: -25.368
Dist. restrs. and SS energy: 23.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -1083.088063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.088063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.653835 (E_RNA)
where:
Base-Base interactions energy: -758.350
where: short stacking energy: -327.174
Base-Backbone interact. energy: -1.231
local terms energy: -333.073309
where:
bonds (distance) C4'-P energy: -70.309
bonds (distance) P-C4' energy: -77.128
flat angles C4'-P-C4' energy: -67.191
flat angles P-C4'-P energy: -34.479
tors. eta vs tors. theta energy: -83.967
Dist. restrs. and SS energy: 9.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 31
Temperature: 0.964286
Total energy: -1012.707616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.707616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.791078 (E_RNA)
where:
Base-Base interactions energy: -708.138
where: short stacking energy: -288.491
Base-Backbone interact. energy: 1.437
local terms energy: -312.090150
where:
bonds (distance) C4'-P energy: -63.796
bonds (distance) P-C4' energy: -66.093
flat angles C4'-P-C4' energy: -70.629
flat angles P-C4'-P energy: -38.361
tors. eta vs tors. theta energy: -73.211
Dist. restrs. and SS energy: 6.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 31
Temperature: 1.028571
Total energy: -928.503824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.503824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.304478 (E_RNA)
where:
Base-Base interactions energy: -634.894
where: short stacking energy: -261.423
Base-Backbone interact. energy: -0.353
local terms energy: -300.057777
where:
bonds (distance) C4'-P energy: -66.460
bonds (distance) P-C4' energy: -69.492
flat angles C4'-P-C4' energy: -62.678
flat angles P-C4'-P energy: -40.007
tors. eta vs tors. theta energy: -61.422
Dist. restrs. and SS energy: 6.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 31
Temperature: 1.092857
Total energy: -847.650558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.650558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.179356 (E_RNA)
where:
Base-Base interactions energy: -593.234
where: short stacking energy: -225.972
Base-Backbone interact. energy: -0.643
local terms energy: -263.446785
where:
bonds (distance) C4'-P energy: -58.380
bonds (distance) P-C4' energy: -62.204
flat angles C4'-P-C4' energy: -52.584
flat angles P-C4'-P energy: -38.722
tors. eta vs tors. theta energy: -51.557
Dist. restrs. and SS energy: 9.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 31
Temperature: 1.157143
Total energy: -808.503098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.503098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.282418 (E_RNA)
where:
Base-Base interactions energy: -575.175
where: short stacking energy: -210.312
Base-Backbone interact. energy: -0.951
local terms energy: -244.156045
where:
bonds (distance) C4'-P energy: -55.840
bonds (distance) P-C4' energy: -56.417
flat angles C4'-P-C4' energy: -53.654
flat angles P-C4'-P energy: -27.686
tors. eta vs tors. theta energy: -50.559
Dist. restrs. and SS energy: 11.779 (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: 3
=====================================
Write number: 31
Temperature: 1.221429
Total energy: -729.230293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.230293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.775320 (E_RNA)
where:
Base-Base interactions energy: -504.494
where: short stacking energy: -194.228
Base-Backbone interact. energy: 2.056
local terms energy: -239.337372
where:
bonds (distance) C4'-P energy: -42.147
bonds (distance) P-C4' energy: -70.450
flat angles C4'-P-C4' energy: -47.618
flat angles P-C4'-P energy: -35.317
tors. eta vs tors. theta energy: -43.806
Dist. restrs. and SS energy: 12.545 (S_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: 31
Temperature: 1.285714
Total energy: -680.305669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.305669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.423744 (E_RNA)
where:
Base-Base interactions energy: -481.988
where: short stacking energy: -188.348
Base-Backbone interact. energy: -1.545
local terms energy: -212.891065
where:
bonds (distance) C4'-P energy: -49.991
bonds (distance) P-C4' energy: -51.789
flat angles C4'-P-C4' energy: -44.616
flat angles P-C4'-P energy: -35.209
tors. eta vs tors. theta energy: -31.287
Dist. restrs. and SS energy: 16.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -604.614327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -604.614327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -624.416038 (E_RNA)
where:
Base-Base interactions energy: -416.987
where: short stacking energy: -137.885
Base-Backbone interact. energy: -0.951
local terms energy: -206.477272
where:
bonds (distance) C4'-P energy: -54.414
bonds (distance) P-C4' energy: -54.750
flat angles C4'-P-C4' energy: -47.854
flat angles P-C4'-P energy: -15.913
tors. eta vs tors. theta energy: -33.546
Dist. restrs. and SS energy: 19.802 (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: 5
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -1078.365821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.365821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.678775 (E_RNA)
where:
Base-Base interactions energy: -732.674
where: short stacking energy: -322.214
Base-Backbone interact. energy: -1.271
local terms energy: -356.733422
where:
bonds (distance) C4'-P energy: -75.959
bonds (distance) P-C4' energy: -74.506
flat angles C4'-P-C4' energy: -73.308
flat angles P-C4'-P energy: -49.731
tors. eta vs tors. theta energy: -83.229
Dist. restrs. and SS energy: 12.313 (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: 4
=====================================
Write number: 32
Temperature: 0.964286
Total energy: -1012.724793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.724793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.518810 (E_RNA)
where:
Base-Base interactions energy: -719.367
where: short stacking energy: -290.096
Base-Backbone interact. energy: -0.286
local terms energy: -296.865387
where:
bonds (distance) C4'-P energy: -67.703
bonds (distance) P-C4' energy: -61.515
flat angles C4'-P-C4' energy: -68.917
flat angles P-C4'-P energy: -38.068
tors. eta vs tors. theta energy: -60.663
Dist. restrs. and SS energy: 3.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 32
Temperature: 1.028571
Total energy: -933.228404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.228404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.759536 (E_RNA)
where:
Base-Base interactions energy: -644.625
where: short stacking energy: -256.031
Base-Backbone interact. energy: 0.591
local terms energy: -298.725301
where:
bonds (distance) C4'-P energy: -61.189
bonds (distance) P-C4' energy: -66.666
flat angles C4'-P-C4' energy: -67.921
flat angles P-C4'-P energy: -38.176
tors. eta vs tors. theta energy: -64.773
Dist. restrs. and SS energy: 9.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 32
Temperature: 1.092857
Total energy: -875.761222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.761222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.681334 (E_RNA)
where:
Base-Base interactions energy: -617.278
where: short stacking energy: -225.566
Base-Backbone interact. energy: -0.055
local terms energy: -267.344057
where:
bonds (distance) C4'-P energy: -60.039
bonds (distance) P-C4' energy: -55.736
flat angles C4'-P-C4' energy: -59.621
flat angles P-C4'-P energy: -42.075
tors. eta vs tors. theta energy: -49.874
Dist. restrs. and SS energy: 7.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 32
Temperature: 1.157143
Total energy: -821.825608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.825608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.227559 (E_RNA)
where:
Base-Base interactions energy: -576.168
where: short stacking energy: -220.784
Base-Backbone interact. energy: -1.142
local terms energy: -255.917309
where:
bonds (distance) C4'-P energy: -56.893
bonds (distance) P-C4' energy: -61.519
flat angles C4'-P-C4' energy: -51.418
flat angles P-C4'-P energy: -34.591
tors. eta vs tors. theta energy: -51.496
Dist. restrs. and SS energy: 11.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 32
Temperature: 1.221429
Total energy: -713.885353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.885353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -729.983988 (E_RNA)
where:
Base-Base interactions energy: -517.323
where: short stacking energy: -201.312
Base-Backbone interact. energy: 4.580
local terms energy: -217.241195
where:
bonds (distance) C4'-P energy: -52.620
bonds (distance) P-C4' energy: -56.835
flat angles C4'-P-C4' energy: -39.417
flat angles P-C4'-P energy: -23.017
tors. eta vs tors. theta energy: -45.352
Dist. restrs. and SS energy: 16.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 32
Temperature: 1.285714
Total energy: -671.849184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.849184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -685.804040 (E_RNA)
where:
Base-Base interactions energy: -473.230
where: short stacking energy: -176.809
Base-Backbone interact. energy: 1.528
local terms energy: -214.102342
where:
bonds (distance) C4'-P energy: -45.449
bonds (distance) P-C4' energy: -53.535
flat angles C4'-P-C4' energy: -58.342
flat angles P-C4'-P energy: -28.352
tors. eta vs tors. theta energy: -28.424
Dist. restrs. and SS energy: 13.955 (S_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: 32
Temperature: 1.350000
Total energy: -656.030576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.030576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -673.070807 (E_RNA)
where:
Base-Base interactions energy: -451.819
where: short stacking energy: -185.597
Base-Backbone interact. energy: -1.475
local terms energy: -219.776829
where:
bonds (distance) C4'-P energy: -49.934
bonds (distance) P-C4' energy: -51.737
flat angles C4'-P-C4' energy: -58.371
flat angles P-C4'-P energy: -17.080
tors. eta vs tors. theta energy: -42.654
Dist. restrs. and SS energy: 17.040 (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: 5
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -1095.827413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.827413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.152540 (E_RNA)
where:
Base-Base interactions energy: -766.991
where: short stacking energy: -325.063
Base-Backbone interact. energy: -0.448
local terms energy: -338.713392
where:
bonds (distance) C4'-P energy: -67.354
bonds (distance) P-C4' energy: -61.658
flat angles C4'-P-C4' energy: -79.693
flat angles P-C4'-P energy: -46.421
tors. eta vs tors. theta energy: -83.586
Dist. restrs. and SS energy: 10.325 (S_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: 33
Temperature: 0.964286
Total energy: -1034.372403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.372403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.702276 (E_RNA)
where:
Base-Base interactions energy: -722.246
where: short stacking energy: -278.004
Base-Backbone interact. energy: -0.641
local terms energy: -314.815465
where:
bonds (distance) C4'-P energy: -58.149
bonds (distance) P-C4' energy: -65.514
flat angles C4'-P-C4' energy: -63.949
flat angles P-C4'-P energy: -58.768
tors. eta vs tors. theta energy: -68.434
Dist. restrs. and SS energy: 3.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 33
Temperature: 1.028571
Total energy: -934.428339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.428339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.988924 (E_RNA)
where:
Base-Base interactions energy: -639.525
where: short stacking energy: -266.479
Base-Backbone interact. energy: -0.447
local terms energy: -309.017339
where:
bonds (distance) C4'-P energy: -68.910
bonds (distance) P-C4' energy: -61.684
flat angles C4'-P-C4' energy: -65.515
flat angles P-C4'-P energy: -39.853
tors. eta vs tors. theta energy: -73.056
Dist. restrs. and SS energy: 14.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 33
Temperature: 1.092857
Total energy: -915.931037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.931037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.199534 (E_RNA)
where:
Base-Base interactions energy: -616.704
where: short stacking energy: -231.904
Base-Backbone interact. energy: -0.985
local terms energy: -305.510995
where:
bonds (distance) C4'-P energy: -68.614
bonds (distance) P-C4' energy: -67.868
flat angles C4'-P-C4' energy: -68.636
flat angles P-C4'-P energy: -42.559
tors. eta vs tors. theta energy: -57.834
Dist. restrs. and SS energy: 7.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 33
Temperature: 1.157143
Total energy: -817.675309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.675309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.349496 (E_RNA)
where:
Base-Base interactions energy: -587.743
where: short stacking energy: -216.851
Base-Backbone interact. energy: 2.295
local terms energy: -241.901986
where:
bonds (distance) C4'-P energy: -55.023
bonds (distance) P-C4' energy: -55.890
flat angles C4'-P-C4' energy: -51.115
flat angles P-C4'-P energy: -25.783
tors. eta vs tors. theta energy: -54.091
Dist. restrs. and SS energy: 9.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 33
Temperature: 1.221429
Total energy: -687.782888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -687.782888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -708.657180 (E_RNA)
where:
Base-Base interactions energy: -502.383
where: short stacking energy: -185.378
Base-Backbone interact. energy: -3.864
local terms energy: -202.410023
where:
bonds (distance) C4'-P energy: -51.019
bonds (distance) P-C4' energy: -54.586
flat angles C4'-P-C4' energy: -39.746
flat angles P-C4'-P energy: -28.255
tors. eta vs tors. theta energy: -28.804
Dist. restrs. and SS energy: 20.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 33
Temperature: 1.285714
Total energy: -659.078786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.078786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -672.252410 (E_RNA)
where:
Base-Base interactions energy: -451.079
where: short stacking energy: -164.242
Base-Backbone interact. energy: -1.110
local terms energy: -220.064102
where:
bonds (distance) C4'-P energy: -50.826
bonds (distance) P-C4' energy: -58.140
flat angles C4'-P-C4' energy: -44.541
flat angles P-C4'-P energy: -28.536
tors. eta vs tors. theta energy: -38.020
Dist. restrs. and SS energy: 13.174 (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: 1
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -620.216051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.216051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.140472 (E_RNA)
where:
Base-Base interactions energy: -435.118
where: short stacking energy: -168.327
Base-Backbone interact. energy: 0.458
local terms energy: -208.480644
where:
bonds (distance) C4'-P energy: -44.475
bonds (distance) P-C4' energy: -56.981
flat angles C4'-P-C4' energy: -43.181
flat angles P-C4'-P energy: -33.509
tors. eta vs tors. theta energy: -30.334
Dist. restrs. and SS energy: 22.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -1075.978590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.978590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.263003 (E_RNA)
where:
Base-Base interactions energy: -727.194
where: short stacking energy: -317.549
Base-Backbone interact. energy: -1.779
local terms energy: -359.290775
where:
bonds (distance) C4'-P energy: -72.744
bonds (distance) P-C4' energy: -70.789
flat angles C4'-P-C4' energy: -70.541
flat angles P-C4'-P energy: -57.658
tors. eta vs tors. theta energy: -87.558
Dist. restrs. and SS energy: 12.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 34
Temperature: 0.964286
Total energy: -1032.924405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.924405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.179358 (E_RNA)
where:
Base-Base interactions energy: -706.321
where: short stacking energy: -290.200
Base-Backbone interact. energy: -0.994
local terms energy: -330.258404
where:
bonds (distance) C4'-P energy: -58.106
bonds (distance) P-C4' energy: -68.420
flat angles C4'-P-C4' energy: -76.783
flat angles P-C4'-P energy: -50.718
tors. eta vs tors. theta energy: -76.231
Dist. restrs. and SS energy: 4.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 34
Temperature: 1.028571
Total energy: -951.449023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.449023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.327422 (E_RNA)
where:
Base-Base interactions energy: -653.869
where: short stacking energy: -268.795
Base-Backbone interact. energy: -0.811
local terms energy: -310.646524
where:
bonds (distance) C4'-P energy: -61.297
bonds (distance) P-C4' energy: -68.566
flat angles C4'-P-C4' energy: -63.326
flat angles P-C4'-P energy: -43.192
tors. eta vs tors. theta energy: -74.266
Dist. restrs. and SS energy: 13.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 34
Temperature: 1.092857
Total energy: -926.982738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.982738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.415976 (E_RNA)
where:
Base-Base interactions energy: -637.608
where: short stacking energy: -259.761
Base-Backbone interact. energy: 2.215
local terms energy: -302.296077
where:
bonds (distance) C4'-P energy: -61.015
bonds (distance) P-C4' energy: -64.845
flat angles C4'-P-C4' energy: -62.513
flat angles P-C4'-P energy: -47.075
tors. eta vs tors. theta energy: -66.849
Dist. restrs. and SS energy: 10.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 34
Temperature: 1.157143
Total energy: -860.823036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.823036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.290511 (E_RNA)
where:
Base-Base interactions energy: -614.057
where: short stacking energy: -238.991
Base-Backbone interact. energy: 0.077
local terms energy: -263.310292
where:
bonds (distance) C4'-P energy: -55.834
bonds (distance) P-C4' energy: -59.895
flat angles C4'-P-C4' energy: -50.562
flat angles P-C4'-P energy: -37.156
tors. eta vs tors. theta energy: -59.864
Dist. restrs. and SS energy: 16.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 34
Temperature: 1.221429
Total energy: -692.032305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -692.032305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -720.599808 (E_RNA)
where:
Base-Base interactions energy: -470.451
where: short stacking energy: -187.002
Base-Backbone interact. energy: 2.152
local terms energy: -252.300744
where:
bonds (distance) C4'-P energy: -51.707
bonds (distance) P-C4' energy: -70.797
flat angles C4'-P-C4' energy: -60.524
flat angles P-C4'-P energy: -34.562
tors. eta vs tors. theta energy: -34.711
Dist. restrs. and SS energy: 28.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 34
Temperature: 1.285714
Total energy: -650.312273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.312273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -665.026009 (E_RNA)
where:
Base-Base interactions energy: -447.005
where: short stacking energy: -166.931
Base-Backbone interact. energy: -1.069
local terms energy: -216.952812
where:
bonds (distance) C4'-P energy: -49.170
bonds (distance) P-C4' energy: -55.014
flat angles C4'-P-C4' energy: -49.228
flat angles P-C4'-P energy: -30.586
tors. eta vs tors. theta energy: -32.955
Dist. restrs. and SS energy: 14.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -635.023446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.023446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -663.460646 (E_RNA)
where:
Base-Base interactions energy: -428.201
where: short stacking energy: -177.127
Base-Backbone interact. energy: 0.273
local terms energy: -235.533387
where:
bonds (distance) C4'-P energy: -43.700
bonds (distance) P-C4' energy: -62.362
flat angles C4'-P-C4' energy: -62.105
flat angles P-C4'-P energy: -38.348
tors. eta vs tors. theta energy: -29.019
Dist. restrs. and SS energy: 28.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -1085.877365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.877365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.443294 (E_RNA)
where:
Base-Base interactions energy: -750.956
where: short stacking energy: -326.744
Base-Backbone interact. energy: -0.976
local terms energy: -341.511472
where:
bonds (distance) C4'-P energy: -66.003
bonds (distance) P-C4' energy: -72.773
flat angles C4'-P-C4' energy: -67.818
flat angles P-C4'-P energy: -48.358
tors. eta vs tors. theta energy: -86.559
Dist. restrs. and SS energy: 7.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 35
Temperature: 0.964286
Total energy: -1043.835693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.835693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.711577 (E_RNA)
where:
Base-Base interactions energy: -734.497
where: short stacking energy: -304.876
Base-Backbone interact. energy: -1.028
local terms energy: -314.187315
where:
bonds (distance) C4'-P energy: -68.980
bonds (distance) P-C4' energy: -64.151
flat angles C4'-P-C4' energy: -71.227
flat angles P-C4'-P energy: -38.546
tors. eta vs tors. theta energy: -71.283
Dist. restrs. and SS energy: 5.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 35
Temperature: 1.028571
Total energy: -958.080501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.080501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.410866 (E_RNA)
where:
Base-Base interactions energy: -667.845
where: short stacking energy: -269.664
Base-Backbone interact. energy: -0.257
local terms energy: -296.361797
where:
bonds (distance) C4'-P energy: -55.332
bonds (distance) P-C4' energy: -67.474
flat angles C4'-P-C4' energy: -70.111
flat angles P-C4'-P energy: -37.762
tors. eta vs tors. theta energy: -65.684
Dist. restrs. and SS energy: 6.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 35
Temperature: 1.092857
Total energy: -904.086979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.086979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.585634 (E_RNA)
where:
Base-Base interactions energy: -633.861
where: short stacking energy: -256.725
Base-Backbone interact. energy: 1.004
local terms energy: -277.728678
where:
bonds (distance) C4'-P energy: -67.795
bonds (distance) P-C4' energy: -63.453
flat angles C4'-P-C4' energy: -58.529
flat angles P-C4'-P energy: -31.096
tors. eta vs tors. theta energy: -56.855
Dist. restrs. and SS energy: 6.499 (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: 8
=====================================
Write number: 35
Temperature: 1.157143
Total energy: -819.387607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.387607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.790484 (E_RNA)
where:
Base-Base interactions energy: -568.706
where: short stacking energy: -219.955
Base-Backbone interact. energy: -0.627
local terms energy: -262.457749
where:
bonds (distance) C4'-P energy: -56.074
bonds (distance) P-C4' energy: -62.780
flat angles C4'-P-C4' energy: -50.815
flat angles P-C4'-P energy: -41.676
tors. eta vs tors. theta energy: -51.113
Dist. restrs. and SS energy: 12.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 35
Temperature: 1.221429
Total energy: -727.113699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.113699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.739846 (E_RNA)
where:
Base-Base interactions energy: -525.762
where: short stacking energy: -197.234
Base-Backbone interact. energy: 2.439
local terms energy: -228.417234
where:
bonds (distance) C4'-P energy: -55.659
bonds (distance) P-C4' energy: -52.824
flat angles C4'-P-C4' energy: -51.514
flat angles P-C4'-P energy: -28.952
tors. eta vs tors. theta energy: -39.468
Dist. restrs. and SS energy: 24.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 35
Temperature: 1.285714
Total energy: -628.364039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -628.364039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -646.121921 (E_RNA)
where:
Base-Base interactions energy: -435.885
where: short stacking energy: -168.698
Base-Backbone interact. energy: -0.153
local terms energy: -210.083711
where:
bonds (distance) C4'-P energy: -56.885
bonds (distance) P-C4' energy: -52.992
flat angles C4'-P-C4' energy: -49.594
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -28.778
Dist. restrs. and SS energy: 17.758 (S_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: 35
Temperature: 1.350000
Total energy: -626.923167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -626.923167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -643.837879 (E_RNA)
where:
Base-Base interactions energy: -418.532
where: short stacking energy: -186.079
Base-Backbone interact. energy: 5.475
local terms energy: -230.780183
where:
bonds (distance) C4'-P energy: -51.382
bonds (distance) P-C4' energy: -55.982
flat angles C4'-P-C4' energy: -48.062
flat angles P-C4'-P energy: -21.632
tors. eta vs tors. theta energy: -53.722
Dist. restrs. and SS energy: 16.915 (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: 36
Temperature: 0.900000
Total energy: -1103.644710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.644710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.554401 (E_RNA)
where:
Base-Base interactions energy: -762.268
where: short stacking energy: -331.466
Base-Backbone interact. energy: -1.844
local terms energy: -348.441968
where:
bonds (distance) C4'-P energy: -63.882
bonds (distance) P-C4' energy: -75.422
flat angles C4'-P-C4' energy: -68.278
flat angles P-C4'-P energy: -53.352
tors. eta vs tors. theta energy: -87.508
Dist. restrs. and SS energy: 8.910 (S_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: 36
Temperature: 0.964286
Total energy: -1019.197547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.197547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.084809 (E_RNA)
where:
Base-Base interactions energy: -723.764
where: short stacking energy: -306.955
Base-Backbone interact. energy: -0.291
local terms energy: -301.030457
where:
bonds (distance) C4'-P energy: -56.078
bonds (distance) P-C4' energy: -57.613
flat angles C4'-P-C4' energy: -71.930
flat angles P-C4'-P energy: -42.923
tors. eta vs tors. theta energy: -72.486
Dist. restrs. and SS energy: 5.887 (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: 36
Temperature: 1.028571
Total energy: -986.651065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.651065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.596654 (E_RNA)
where:
Base-Base interactions energy: -678.608
where: short stacking energy: -287.377
Base-Backbone interact. energy: -0.389
local terms energy: -317.599252
where:
bonds (distance) C4'-P energy: -63.159
bonds (distance) P-C4' energy: -66.728
flat angles C4'-P-C4' energy: -74.008
flat angles P-C4'-P energy: -35.690
tors. eta vs tors. theta energy: -78.014
Dist. restrs. and SS energy: 9.946 (S_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: 36
Temperature: 1.092857
Total energy: -896.913271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.913271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.003934 (E_RNA)
where:
Base-Base interactions energy: -644.243
where: short stacking energy: -251.343
Base-Backbone interact. energy: 0.290
local terms energy: -260.050554
where:
bonds (distance) C4'-P energy: -56.149
bonds (distance) P-C4' energy: -62.103
flat angles C4'-P-C4' energy: -53.161
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -65.367
Dist. restrs. and SS energy: 7.091 (S_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: 36
Temperature: 1.157143
Total energy: -863.691684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.691684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.081410 (E_RNA)
where:
Base-Base interactions energy: -586.665
where: short stacking energy: -230.224
Base-Backbone interact. energy: -0.369
local terms energy: -286.046648
where:
bonds (distance) C4'-P energy: -65.227
bonds (distance) P-C4' energy: -59.850
flat angles C4'-P-C4' energy: -54.503
flat angles P-C4'-P energy: -45.144
tors. eta vs tors. theta energy: -61.322
Dist. restrs. and SS energy: 9.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 36
Temperature: 1.221429
Total energy: -747.381181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.381181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.954891 (E_RNA)
where:
Base-Base interactions energy: -533.844
where: short stacking energy: -192.440
Base-Backbone interact. energy: -0.184
local terms energy: -228.926311
where:
bonds (distance) C4'-P energy: -42.638
bonds (distance) P-C4' energy: -60.715
flat angles C4'-P-C4' energy: -61.535
flat angles P-C4'-P energy: -23.619
tors. eta vs tors. theta energy: -40.419
Dist. restrs. and SS energy: 15.574 (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: 36
Temperature: 1.285714
Total energy: -648.071314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -648.071314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.362879 (E_RNA)
where:
Base-Base interactions energy: -442.363
where: short stacking energy: -166.158
Base-Backbone interact. energy: -0.182
local terms energy: -233.817785
where:
bonds (distance) C4'-P energy: -58.642
bonds (distance) P-C4' energy: -62.837
flat angles C4'-P-C4' energy: -51.708
flat angles P-C4'-P energy: -28.868
tors. eta vs tors. theta energy: -31.763
Dist. restrs. and SS energy: 28.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -639.732657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -639.732657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.264317 (E_RNA)
where:
Base-Base interactions energy: -440.681
where: short stacking energy: -168.099
Base-Backbone interact. energy: -0.725
local terms energy: -215.858533
where:
bonds (distance) C4'-P energy: -56.100
bonds (distance) P-C4' energy: -60.222
flat angles C4'-P-C4' energy: -40.302
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -35.100
Dist. restrs. and SS energy: 17.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -1064.528326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.528326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.731971 (E_RNA)
where:
Base-Base interactions energy: -737.736
where: short stacking energy: -334.995
Base-Backbone interact. energy: -1.892
local terms energy: -337.104105
where:
bonds (distance) C4'-P energy: -52.903
bonds (distance) P-C4' energy: -66.991
flat angles C4'-P-C4' energy: -76.165
flat angles P-C4'-P energy: -51.437
tors. eta vs tors. theta energy: -89.607
Dist. restrs. and SS energy: 12.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 37
Temperature: 0.964286
Total energy: -1001.096427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.096427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.102394 (E_RNA)
where:
Base-Base interactions energy: -699.741
where: short stacking energy: -308.243
Base-Backbone interact. energy: -1.101
local terms energy: -309.260340
where:
bonds (distance) C4'-P energy: -64.503
bonds (distance) P-C4' energy: -62.268
flat angles C4'-P-C4' energy: -72.710
flat angles P-C4'-P energy: -38.172
tors. eta vs tors. theta energy: -71.607
Dist. restrs. and SS energy: 9.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 37
Temperature: 1.028571
Total energy: -968.191151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.191151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.159953 (E_RNA)
where:
Base-Base interactions energy: -678.352
where: short stacking energy: -296.578
Base-Backbone interact. energy: -0.818
local terms energy: -296.989937
where:
bonds (distance) C4'-P energy: -54.490
bonds (distance) P-C4' energy: -57.085
flat angles C4'-P-C4' energy: -68.406
flat angles P-C4'-P energy: -46.114
tors. eta vs tors. theta energy: -70.895
Dist. restrs. and SS energy: 7.969 (S_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: 37
Temperature: 1.092857
Total energy: -914.559994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.559994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.125725 (E_RNA)
where:
Base-Base interactions energy: -634.162
where: short stacking energy: -242.035
Base-Backbone interact. energy: -1.216
local terms energy: -286.747600
where:
bonds (distance) C4'-P energy: -69.303
bonds (distance) P-C4' energy: -64.622
flat angles C4'-P-C4' energy: -62.032
flat angles P-C4'-P energy: -27.457
tors. eta vs tors. theta energy: -63.334
Dist. restrs. and SS energy: 7.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 37
Temperature: 1.157143
Total energy: -886.438943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.438943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.696798 (E_RNA)
where:
Base-Base interactions energy: -614.481
where: short stacking energy: -251.165
Base-Backbone interact. energy: -2.480
local terms energy: -282.735952
where:
bonds (distance) C4'-P energy: -55.275
bonds (distance) P-C4' energy: -59.103
flat angles C4'-P-C4' energy: -62.897
flat angles P-C4'-P energy: -39.356
tors. eta vs tors. theta energy: -66.104
Dist. restrs. and SS energy: 13.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 37
Temperature: 1.221429
Total energy: -787.955892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.955892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.476096 (E_RNA)
where:
Base-Base interactions energy: -560.194
where: short stacking energy: -207.472
Base-Backbone interact. energy: -1.494
local terms energy: -243.788398
where:
bonds (distance) C4'-P energy: -62.017
bonds (distance) P-C4' energy: -56.334
flat angles C4'-P-C4' energy: -50.032
flat angles P-C4'-P energy: -34.538
tors. eta vs tors. theta energy: -40.867
Dist. restrs. and SS energy: 17.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 37
Temperature: 1.285714
Total energy: -651.613008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -651.613008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -675.111730 (E_RNA)
where:
Base-Base interactions energy: -452.494
where: short stacking energy: -186.075
Base-Backbone interact. energy: 1.232
local terms energy: -223.849791
where:
bonds (distance) C4'-P energy: -50.506
bonds (distance) P-C4' energy: -42.075
flat angles C4'-P-C4' energy: -49.178
flat angles P-C4'-P energy: -43.166
tors. eta vs tors. theta energy: -38.925
Dist. restrs. and SS energy: 23.499 (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: 6
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -609.225805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -609.225805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -629.284126 (E_RNA)
where:
Base-Base interactions energy: -420.390
where: short stacking energy: -159.258
Base-Backbone interact. energy: 3.401
local terms energy: -212.294357
where:
bonds (distance) C4'-P energy: -51.359
bonds (distance) P-C4' energy: -47.171
flat angles C4'-P-C4' energy: -54.557
flat angles P-C4'-P energy: -25.909
tors. eta vs tors. theta energy: -33.299
Dist. restrs. and SS energy: 20.058 (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: 5
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -1054.887139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.887139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.350313 (E_RNA)
where:
Base-Base interactions energy: -734.781
where: short stacking energy: -314.349
Base-Backbone interact. energy: 0.121
local terms energy: -329.690624
where:
bonds (distance) C4'-P energy: -60.859
bonds (distance) P-C4' energy: -69.468
flat angles C4'-P-C4' energy: -64.577
flat angles P-C4'-P energy: -48.245
tors. eta vs tors. theta energy: -86.542
Dist. restrs. and SS energy: 9.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 38
Temperature: 0.964286
Total energy: -986.690766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.690766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.589678 (E_RNA)
where:
Base-Base interactions energy: -681.002
where: short stacking energy: -294.018
Base-Backbone interact. energy: -2.976
local terms energy: -312.611598
where:
bonds (distance) C4'-P energy: -65.235
bonds (distance) P-C4' energy: -67.936
flat angles C4'-P-C4' energy: -68.517
flat angles P-C4'-P energy: -42.141
tors. eta vs tors. theta energy: -68.783
Dist. restrs. and SS energy: 9.899 (S_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: 38
Temperature: 1.028571
Total energy: -986.386929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.386929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.372768 (E_RNA)
where:
Base-Base interactions energy: -689.865
where: short stacking energy: -277.724
Base-Backbone interact. energy: -1.242
local terms energy: -303.265731
where:
bonds (distance) C4'-P energy: -71.387
bonds (distance) P-C4' energy: -58.324
flat angles C4'-P-C4' energy: -63.396
flat angles P-C4'-P energy: -43.820
tors. eta vs tors. theta energy: -66.338
Dist. restrs. and SS energy: 7.986 (S_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: 38
Temperature: 1.092857
Total energy: -884.528514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.528514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.723036 (E_RNA)
where:
Base-Base interactions energy: -613.053
where: short stacking energy: -235.267
Base-Backbone interact. energy: -0.925
local terms energy: -275.745502
where:
bonds (distance) C4'-P energy: -50.223
bonds (distance) P-C4' energy: -64.485
flat angles C4'-P-C4' energy: -62.360
flat angles P-C4'-P energy: -42.465
tors. eta vs tors. theta energy: -56.213
Dist. restrs. and SS energy: 5.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 38
Temperature: 1.157143
Total energy: -851.097386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.097386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.755059 (E_RNA)
where:
Base-Base interactions energy: -587.462
where: short stacking energy: -242.048
Base-Backbone interact. energy: -0.868
local terms energy: -275.425057
where:
bonds (distance) C4'-P energy: -64.457
bonds (distance) P-C4' energy: -59.741
flat angles C4'-P-C4' energy: -60.140
flat angles P-C4'-P energy: -34.389
tors. eta vs tors. theta energy: -56.697
Dist. restrs. and SS energy: 12.658 (S_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: 38
Temperature: 1.221429
Total energy: -780.037371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.037371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.495145 (E_RNA)
where:
Base-Base interactions energy: -558.672
where: short stacking energy: -218.668
Base-Backbone interact. energy: 3.512
local terms energy: -248.335565
where:
bonds (distance) C4'-P energy: -56.606
bonds (distance) P-C4' energy: -54.821
flat angles C4'-P-C4' energy: -55.658
flat angles P-C4'-P energy: -43.440
tors. eta vs tors. theta energy: -37.811
Dist. restrs. and SS energy: 23.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 38
Temperature: 1.285714
Total energy: -671.161260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.161260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -700.527231 (E_RNA)
where:
Base-Base interactions energy: -463.148
where: short stacking energy: -189.114
Base-Backbone interact. energy: -0.880
local terms energy: -236.498479
where:
bonds (distance) C4'-P energy: -53.913
bonds (distance) P-C4' energy: -62.999
flat angles C4'-P-C4' energy: -54.494
flat angles P-C4'-P energy: -31.902
tors. eta vs tors. theta energy: -33.190
Dist. restrs. and SS energy: 29.366 (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: 6
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -612.621104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -612.621104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -632.914236 (E_RNA)
where:
Base-Base interactions energy: -428.132
where: short stacking energy: -144.297
Base-Backbone interact. energy: 2.682
local terms energy: -207.464599
where:
bonds (distance) C4'-P energy: -49.158
bonds (distance) P-C4' energy: -61.138
flat angles C4'-P-C4' energy: -39.341
flat angles P-C4'-P energy: -23.580
tors. eta vs tors. theta energy: -34.248
Dist. restrs. and SS energy: 20.293 (S_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: 39
Temperature: 0.900000
Total energy: -1079.391524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.391524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.934175 (E_RNA)
where:
Base-Base interactions energy: -738.089
where: short stacking energy: -314.606
Base-Backbone interact. energy: -1.404
local terms energy: -350.440859
where:
bonds (distance) C4'-P energy: -65.125
bonds (distance) P-C4' energy: -69.047
flat angles C4'-P-C4' energy: -82.664
flat angles P-C4'-P energy: -46.641
tors. eta vs tors. theta energy: -86.963
Dist. restrs. and SS energy: 10.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 39
Temperature: 0.964286
Total energy: -994.389981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.389981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.617179 (E_RNA)
where:
Base-Base interactions energy: -689.583
where: short stacking energy: -282.284
Base-Backbone interact. energy: -2.791
local terms energy: -312.243436
where:
bonds (distance) C4'-P energy: -60.284
bonds (distance) P-C4' energy: -75.495
flat angles C4'-P-C4' energy: -69.109
flat angles P-C4'-P energy: -35.661
tors. eta vs tors. theta energy: -71.696
Dist. restrs. and SS energy: 10.227 (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: 4
=====================================
Write number: 39
Temperature: 1.028571
Total energy: -965.688738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.688738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.811259 (E_RNA)
where:
Base-Base interactions energy: -664.962
where: short stacking energy: -261.852
Base-Backbone interact. energy: -0.053
local terms energy: -307.796673
where:
bonds (distance) C4'-P energy: -72.692
bonds (distance) P-C4' energy: -65.805
flat angles C4'-P-C4' energy: -60.500
flat angles P-C4'-P energy: -47.162
tors. eta vs tors. theta energy: -61.638
Dist. restrs. and SS energy: 7.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 39
Temperature: 1.092857
Total energy: -863.774098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.774098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.911279 (E_RNA)
where:
Base-Base interactions energy: -599.102
where: short stacking energy: -238.355
Base-Backbone interact. energy: 0.125
local terms energy: -281.933734
where:
bonds (distance) C4'-P energy: -48.757
bonds (distance) P-C4' energy: -73.238
flat angles C4'-P-C4' energy: -58.649
flat angles P-C4'-P energy: -38.692
tors. eta vs tors. theta energy: -62.598
Dist. restrs. and SS energy: 17.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 39
Temperature: 1.157143
Total energy: -883.341043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.341043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.133206 (E_RNA)
where:
Base-Base interactions energy: -631.502
where: short stacking energy: -224.089
Base-Backbone interact. energy: -0.515
local terms energy: -255.645178
where:
bonds (distance) C4'-P energy: -52.585
bonds (distance) P-C4' energy: -51.012
flat angles C4'-P-C4' energy: -64.564
flat angles P-C4'-P energy: -33.974
tors. eta vs tors. theta energy: -53.511
Dist. restrs. and SS energy: 3.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 39
Temperature: 1.221429
Total energy: -778.661233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.661233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.806622 (E_RNA)
where:
Base-Base interactions energy: -544.873
where: short stacking energy: -229.012
Base-Backbone interact. energy: 0.525
local terms energy: -255.458367
where:
bonds (distance) C4'-P energy: -46.863
bonds (distance) P-C4' energy: -55.194
flat angles C4'-P-C4' energy: -68.316
flat angles P-C4'-P energy: -38.694
tors. eta vs tors. theta energy: -46.391
Dist. restrs. and SS energy: 21.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 39
Temperature: 1.285714
Total energy: -652.679932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -652.679932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -679.156450 (E_RNA)
where:
Base-Base interactions energy: -450.703
where: short stacking energy: -187.606
Base-Backbone interact. energy: -0.861
local terms energy: -227.592373
where:
bonds (distance) C4'-P energy: -52.643
bonds (distance) P-C4' energy: -53.830
flat angles C4'-P-C4' energy: -45.646
flat angles P-C4'-P energy: -37.674
tors. eta vs tors. theta energy: -37.799
Dist. restrs. and SS energy: 26.477 (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: 39
Temperature: 1.350000
Total energy: -627.516816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -627.516816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -647.660483 (E_RNA)
where:
Base-Base interactions energy: -442.587
where: short stacking energy: -165.447
Base-Backbone interact. energy: 0.181
local terms energy: -205.484228
where:
bonds (distance) C4'-P energy: -53.260
bonds (distance) P-C4' energy: -48.267
flat angles C4'-P-C4' energy: -44.578
flat angles P-C4'-P energy: -28.926
tors. eta vs tors. theta energy: -30.453
Dist. restrs. and SS energy: 20.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -1086.036104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.036104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.319116 (E_RNA)
where:
Base-Base interactions energy: -755.077
where: short stacking energy: -327.804
Base-Backbone interact. energy: -1.962
local terms energy: -338.281054
where:
bonds (distance) C4'-P energy: -65.766
bonds (distance) P-C4' energy: -66.752
flat angles C4'-P-C4' energy: -71.358
flat angles P-C4'-P energy: -53.297
tors. eta vs tors. theta energy: -81.108
Dist. restrs. and SS energy: 9.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 40
Temperature: 0.964286
Total energy: -986.496354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.496354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.612905 (E_RNA)
where:
Base-Base interactions energy: -676.738
where: short stacking energy: -271.638
Base-Backbone interact. energy: -0.555
local terms energy: -317.319581
where:
bonds (distance) C4'-P energy: -67.611
bonds (distance) P-C4' energy: -59.678
flat angles C4'-P-C4' energy: -69.804
flat angles P-C4'-P energy: -47.301
tors. eta vs tors. theta energy: -72.926
Dist. restrs. and SS energy: 8.117 (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: 4
=====================================
Write number: 40
Temperature: 1.028571
Total energy: -960.434675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.434675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.597797 (E_RNA)
where:
Base-Base interactions energy: -669.983
where: short stacking energy: -275.848
Base-Backbone interact. energy: -0.193
local terms energy: -298.422129
where:
bonds (distance) C4'-P energy: -64.610
bonds (distance) P-C4' energy: -66.797
flat angles C4'-P-C4' energy: -63.260
flat angles P-C4'-P energy: -43.862
tors. eta vs tors. theta energy: -59.892
Dist. restrs. and SS energy: 8.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 40
Temperature: 1.092857
Total energy: -875.395306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.395306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.778122 (E_RNA)
where:
Base-Base interactions energy: -604.404
where: short stacking energy: -247.759
Base-Backbone interact. energy: -1.184
local terms energy: -276.190336
where:
bonds (distance) C4'-P energy: -55.547
bonds (distance) P-C4' energy: -55.102
flat angles C4'-P-C4' energy: -61.776
flat angles P-C4'-P energy: -47.050
tors. eta vs tors. theta energy: -56.715
Dist. restrs. and SS energy: 6.383 (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: 2
=====================================
Write number: 40
Temperature: 1.157143
Total energy: -845.401132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.401132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.806973 (E_RNA)
where:
Base-Base interactions energy: -586.747
where: short stacking energy: -234.882
Base-Backbone interact. energy: -1.333
local terms energy: -263.727044
where:
bonds (distance) C4'-P energy: -51.901
bonds (distance) P-C4' energy: -66.234
flat angles C4'-P-C4' energy: -54.748
flat angles P-C4'-P energy: -37.280
tors. eta vs tors. theta energy: -53.564
Dist. restrs. and SS energy: 6.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 40
Temperature: 1.221429
Total energy: -736.571723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.571723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.404262 (E_RNA)
where:
Base-Base interactions energy: -516.495
where: short stacking energy: -199.479
Base-Backbone interact. energy: -0.721
local terms energy: -242.188007
where:
bonds (distance) C4'-P energy: -55.909
bonds (distance) P-C4' energy: -60.841
flat angles C4'-P-C4' energy: -54.141
flat angles P-C4'-P energy: -34.891
tors. eta vs tors. theta energy: -36.405
Dist. restrs. and SS energy: 22.833 (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: 1
=====================================
Write number: 40
Temperature: 1.285714
Total energy: -677.308254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.308254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -696.666639 (E_RNA)
where:
Base-Base interactions energy: -472.721
where: short stacking energy: -171.330
Base-Backbone interact. energy: -0.734
local terms energy: -223.212219
where:
bonds (distance) C4'-P energy: -56.080
bonds (distance) P-C4' energy: -66.618
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -36.790
tors. eta vs tors. theta energy: -34.380
Dist. restrs. and SS energy: 19.358 (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: 6
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -635.153834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -635.153834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -658.037368 (E_RNA)
where:
Base-Base interactions energy: -451.715
where: short stacking energy: -165.966
Base-Backbone interact. energy: -1.515
local terms energy: -204.807131
where:
bonds (distance) C4'-P energy: -46.269
bonds (distance) P-C4' energy: -54.174
flat angles C4'-P-C4' energy: -54.105
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -29.310
Dist. restrs. and SS energy: 22.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -1062.913314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.913314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.061386 (E_RNA)
where:
Base-Base interactions energy: -736.138
where: short stacking energy: -315.270
Base-Backbone interact. energy: -0.832
local terms energy: -335.090960
where:
bonds (distance) C4'-P energy: -67.419
bonds (distance) P-C4' energy: -65.197
flat angles C4'-P-C4' energy: -71.758
flat angles P-C4'-P energy: -51.079
tors. eta vs tors. theta energy: -79.636
Dist. restrs. and SS energy: 9.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 41
Temperature: 0.964286
Total energy: -977.213403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.213403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.353669 (E_RNA)
where:
Base-Base interactions energy: -680.847
where: short stacking energy: -282.529
Base-Backbone interact. energy: 0.192
local terms energy: -304.698580
where:
bonds (distance) C4'-P energy: -65.150
bonds (distance) P-C4' energy: -74.951
flat angles C4'-P-C4' energy: -56.043
flat angles P-C4'-P energy: -48.443
tors. eta vs tors. theta energy: -60.112
Dist. restrs. and SS energy: 8.140 (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: 41
Temperature: 1.028571
Total energy: -961.318152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.318152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.859332 (E_RNA)
where:
Base-Base interactions energy: -681.280
where: short stacking energy: -261.202
Base-Backbone interact. energy: -0.167
local terms energy: -286.412653
where:
bonds (distance) C4'-P energy: -56.831
bonds (distance) P-C4' energy: -66.769
flat angles C4'-P-C4' energy: -69.990
flat angles P-C4'-P energy: -29.320
tors. eta vs tors. theta energy: -63.504
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: 4, replica: 8
=====================================
Write number: 41
Temperature: 1.092857
Total energy: -859.414204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.414204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.066175 (E_RNA)
where:
Base-Base interactions energy: -595.637
where: short stacking energy: -239.275
Base-Backbone interact. energy: 1.042
local terms energy: -277.470810
where:
bonds (distance) C4'-P energy: -64.017
bonds (distance) P-C4' energy: -54.113
flat angles C4'-P-C4' energy: -61.339
flat angles P-C4'-P energy: -42.816
tors. eta vs tors. theta energy: -55.186
Dist. restrs. and SS energy: 12.652 (S_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: 41
Temperature: 1.157143
Total energy: -855.898595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.898595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.516502 (E_RNA)
where:
Base-Base interactions energy: -592.945
where: short stacking energy: -231.438
Base-Backbone interact. energy: 1.174
local terms energy: -271.745811
where:
bonds (distance) C4'-P energy: -60.285
bonds (distance) P-C4' energy: -59.082
flat angles C4'-P-C4' energy: -58.095
flat angles P-C4'-P energy: -47.009
tors. eta vs tors. theta energy: -47.275
Dist. restrs. and SS energy: 7.618 (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: 3
=====================================
Write number: 41
Temperature: 1.221429
Total energy: -721.177335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -721.177335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.033388 (E_RNA)
where:
Base-Base interactions energy: -506.601
where: short stacking energy: -178.578
Base-Backbone interact. energy: -1.286
local terms energy: -231.146476
where:
bonds (distance) C4'-P energy: -48.138
bonds (distance) P-C4' energy: -54.753
flat angles C4'-P-C4' energy: -52.950
flat angles P-C4'-P energy: -39.961
tors. eta vs tors. theta energy: -35.345
Dist. restrs. and SS energy: 17.856 (S_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: 1.285714
Total energy: -689.837986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -689.837986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -709.812844 (E_RNA)
where:
Base-Base interactions energy: -487.741
where: short stacking energy: -191.559
Base-Backbone interact. energy: -0.901
local terms energy: -221.170413
where:
bonds (distance) C4'-P energy: -41.719
bonds (distance) P-C4' energy: -59.628
flat angles C4'-P-C4' energy: -47.523
flat angles P-C4'-P energy: -25.438
tors. eta vs tors. theta energy: -46.863
Dist. restrs. and SS energy: 19.975 (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: 6
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -643.700885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -643.700885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -667.007623 (E_RNA)
where:
Base-Base interactions energy: -449.186
where: short stacking energy: -164.351
Base-Backbone interact. energy: 0.287
local terms energy: -218.108480
where:
bonds (distance) C4'-P energy: -51.777
bonds (distance) P-C4' energy: -58.519
flat angles C4'-P-C4' energy: -48.404
flat angles P-C4'-P energy: -16.895
tors. eta vs tors. theta energy: -42.513
Dist. restrs. and SS energy: 23.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -1067.340403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.340403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.950687 (E_RNA)
where:
Base-Base interactions energy: -745.595
where: short stacking energy: -326.800
Base-Backbone interact. energy: -0.560
local terms energy: -328.795984
where:
bonds (distance) C4'-P energy: -61.710
bonds (distance) P-C4' energy: -70.142
flat angles C4'-P-C4' energy: -72.982
flat angles P-C4'-P energy: -44.804
tors. eta vs tors. theta energy: -79.157
Dist. restrs. and SS energy: 7.610 (S_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: 42
Temperature: 0.964286
Total energy: -987.607174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.607174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.676271 (E_RNA)
where:
Base-Base interactions energy: -686.520
where: short stacking energy: -275.277
Base-Backbone interact. energy: -0.027
local terms energy: -307.129214
where:
bonds (distance) C4'-P energy: -64.642
bonds (distance) P-C4' energy: -58.048
flat angles C4'-P-C4' energy: -70.895
flat angles P-C4'-P energy: -49.488
tors. eta vs tors. theta energy: -64.056
Dist. restrs. and SS energy: 6.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 42
Temperature: 1.028571
Total energy: -948.789802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.789802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.692086 (E_RNA)
where:
Base-Base interactions energy: -666.662
where: short stacking energy: -263.317
Base-Backbone interact. energy: -0.244
local terms energy: -295.106036
where:
bonds (distance) C4'-P energy: -57.001
bonds (distance) P-C4' energy: -66.277
flat angles C4'-P-C4' energy: -66.685
flat angles P-C4'-P energy: -39.159
tors. eta vs tors. theta energy: -65.984
Dist. restrs. and SS energy: 12.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 42
Temperature: 1.092857
Total energy: -874.481714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.481714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.276014 (E_RNA)
where:
Base-Base interactions energy: -617.680
where: short stacking energy: -244.207
Base-Backbone interact. energy: 0.922
local terms energy: -271.517801
where:
bonds (distance) C4'-P energy: -59.340
bonds (distance) P-C4' energy: -56.164
flat angles C4'-P-C4' energy: -56.675
flat angles P-C4'-P energy: -39.647
tors. eta vs tors. theta energy: -59.692
Dist. restrs. and SS energy: 13.794 (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: 2
=====================================
Write number: 42
Temperature: 1.157143
Total energy: -846.293044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.293044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.241294 (E_RNA)
where:
Base-Base interactions energy: -600.226
where: short stacking energy: -198.978
Base-Backbone interact. energy: -0.667
local terms energy: -249.348564
where:
bonds (distance) C4'-P energy: -55.317
bonds (distance) P-C4' energy: -57.991
flat angles C4'-P-C4' energy: -56.884
flat angles P-C4'-P energy: -31.520
tors. eta vs tors. theta energy: -47.636
Dist. restrs. and SS energy: 3.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 42
Temperature: 1.221429
Total energy: -757.187508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.187508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.857731 (E_RNA)
where:
Base-Base interactions energy: -546.907
where: short stacking energy: -214.307
Base-Backbone interact. energy: 1.925
local terms energy: -228.875656
where:
bonds (distance) C4'-P energy: -51.412
bonds (distance) P-C4' energy: -42.337
flat angles C4'-P-C4' energy: -53.791
flat angles P-C4'-P energy: -33.388
tors. eta vs tors. theta energy: -47.948
Dist. restrs. and SS energy: 16.670 (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: 1
=====================================
Write number: 42
Temperature: 1.285714
Total energy: -713.429338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -713.429338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -731.545163 (E_RNA)
where:
Base-Base interactions energy: -510.682
where: short stacking energy: -209.640
Base-Backbone interact. energy: -0.370
local terms energy: -220.492436
where:
bonds (distance) C4'-P energy: -38.625
bonds (distance) P-C4' energy: -61.585
flat angles C4'-P-C4' energy: -46.970
flat angles P-C4'-P energy: -27.498
tors. eta vs tors. theta energy: -45.814
Dist. restrs. and SS energy: 18.116 (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: 6
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -632.728960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -632.728960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -657.087422 (E_RNA)
where:
Base-Base interactions energy: -440.567
where: short stacking energy: -168.821
Base-Backbone interact. energy: -1.552
local terms energy: -214.968878
where:
bonds (distance) C4'-P energy: -60.355
bonds (distance) P-C4' energy: -62.011
flat angles C4'-P-C4' energy: -38.803
flat angles P-C4'-P energy: -34.019
tors. eta vs tors. theta energy: -19.781
Dist. restrs. and SS energy: 24.358 (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: 5
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -1079.757296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.757296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.191909 (E_RNA)
where:
Base-Base interactions energy: -751.474
where: short stacking energy: -318.327
Base-Backbone interact. energy: -1.803
local terms energy: -334.914683
where:
bonds (distance) C4'-P energy: -67.826
bonds (distance) P-C4' energy: -62.879
flat angles C4'-P-C4' energy: -72.959
flat angles P-C4'-P energy: -46.355
tors. eta vs tors. theta energy: -84.897
Dist. restrs. and SS energy: 8.435 (S_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: 43
Temperature: 0.964286
Total energy: -999.792953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.792953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.532889 (E_RNA)
where:
Base-Base interactions energy: -688.555
where: short stacking energy: -281.382
Base-Backbone interact. energy: 1.138
local terms energy: -322.586595
where:
bonds (distance) C4'-P energy: -67.202
bonds (distance) P-C4' energy: -73.331
flat angles C4'-P-C4' energy: -66.718
flat angles P-C4'-P energy: -43.718
tors. eta vs tors. theta energy: -71.617
Dist. restrs. and SS energy: 9.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 43
Temperature: 1.028571
Total energy: -963.290697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.290697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.769709 (E_RNA)
where:
Base-Base interactions energy: -700.283
where: short stacking energy: -268.833
Base-Backbone interact. energy: -0.464
local terms energy: -269.022321
where:
bonds (distance) C4'-P energy: -53.928
bonds (distance) P-C4' energy: -57.209
flat angles C4'-P-C4' energy: -62.262
flat angles P-C4'-P energy: -33.898
tors. eta vs tors. theta energy: -61.725
Dist. restrs. and SS energy: 6.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 43
Temperature: 1.092857
Total energy: -847.937688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.937688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.740221 (E_RNA)
where:
Base-Base interactions energy: -605.984
where: short stacking energy: -223.412
Base-Backbone interact. energy: -0.551
local terms energy: -250.205295
where:
bonds (distance) C4'-P energy: -62.980
bonds (distance) P-C4' energy: -48.103
flat angles C4'-P-C4' energy: -56.252
flat angles P-C4'-P energy: -30.859
tors. eta vs tors. theta energy: -52.010
Dist. restrs. and SS energy: 8.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 43
Temperature: 1.157143
Total energy: -871.380359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.380359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.711622 (E_RNA)
where:
Base-Base interactions energy: -611.078
where: short stacking energy: -235.224
Base-Backbone interact. energy: 0.180
local terms energy: -267.140772
where:
bonds (distance) C4'-P energy: -65.644
bonds (distance) P-C4' energy: -57.498
flat angles C4'-P-C4' energy: -58.656
flat angles P-C4'-P energy: -29.797
tors. eta vs tors. theta energy: -55.546
Dist. restrs. and SS energy: 6.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 43
Temperature: 1.221429
Total energy: -733.584969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -733.584969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.665337 (E_RNA)
where:
Base-Base interactions energy: -500.504
where: short stacking energy: -194.534
Base-Backbone interact. energy: 0.894
local terms energy: -256.056100
where:
bonds (distance) C4'-P energy: -51.628
bonds (distance) P-C4' energy: -59.624
flat angles C4'-P-C4' energy: -62.366
flat angles P-C4'-P energy: -31.768
tors. eta vs tors. theta energy: -50.670
Dist. restrs. and SS energy: 22.080 (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: 1
=====================================
Write number: 43
Temperature: 1.285714
Total energy: -714.520737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -714.520737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -732.970389 (E_RNA)
where:
Base-Base interactions energy: -496.303
where: short stacking energy: -178.403
Base-Backbone interact. energy: -1.048
local terms energy: -235.908374
where:
bonds (distance) C4'-P energy: -52.381
bonds (distance) P-C4' energy: -61.118
flat angles C4'-P-C4' energy: -59.469
flat angles P-C4'-P energy: -17.403
tors. eta vs tors. theta energy: -45.537
Dist. restrs. and SS energy: 18.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -598.432327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -598.432327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -617.366783 (E_RNA)
where:
Base-Base interactions energy: -426.405
where: short stacking energy: -151.837
Base-Backbone interact. energy: -0.026
local terms energy: -190.936222
where:
bonds (distance) C4'-P energy: -36.531
bonds (distance) P-C4' energy: -58.074
flat angles C4'-P-C4' energy: -35.967
flat angles P-C4'-P energy: -30.215
tors. eta vs tors. theta energy: -30.149
Dist. restrs. and SS energy: 18.934 (S_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: 44
Temperature: 0.900000
Total energy: -1094.660429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.660429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.038770 (E_RNA)
where:
Base-Base interactions energy: -759.930
where: short stacking energy: -326.664
Base-Backbone interact. energy: -1.391
local terms energy: -339.718036
where:
bonds (distance) C4'-P energy: -62.847
bonds (distance) P-C4' energy: -64.097
flat angles C4'-P-C4' energy: -70.439
flat angles P-C4'-P energy: -53.410
tors. eta vs tors. theta energy: -88.925
Dist. restrs. and SS energy: 6.378 (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: 7
=====================================
Write number: 44
Temperature: 0.964286
Total energy: -1008.525505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.525505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.377073 (E_RNA)
where:
Base-Base interactions energy: -696.328
where: short stacking energy: -285.412
Base-Backbone interact. energy: -1.219
local terms energy: -326.717481
where:
bonds (distance) C4'-P energy: -65.567
bonds (distance) P-C4' energy: -68.347
flat angles C4'-P-C4' energy: -71.935
flat angles P-C4'-P energy: -38.026
tors. eta vs tors. theta energy: -82.842
Dist. restrs. and SS energy: 14.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 44
Temperature: 1.028571
Total energy: -965.192894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.192894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.755518 (E_RNA)
where:
Base-Base interactions energy: -670.512
where: short stacking energy: -266.999
Base-Backbone interact. energy: -0.117
local terms energy: -299.126747
where:
bonds (distance) C4'-P energy: -64.232
bonds (distance) P-C4' energy: -58.223
flat angles C4'-P-C4' energy: -60.629
flat angles P-C4'-P energy: -49.341
tors. eta vs tors. theta energy: -66.701
Dist. restrs. and SS energy: 4.563 (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: 8
=====================================
Write number: 44
Temperature: 1.092857
Total energy: -890.347693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.347693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.564224 (E_RNA)
where:
Base-Base interactions energy: -631.583
where: short stacking energy: -258.176
Base-Backbone interact. energy: -1.086
local terms energy: -265.895710
where:
bonds (distance) C4'-P energy: -50.980
bonds (distance) P-C4' energy: -54.843
flat angles C4'-P-C4' energy: -63.671
flat angles P-C4'-P energy: -29.490
tors. eta vs tors. theta energy: -66.911
Dist. restrs. and SS energy: 8.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 44
Temperature: 1.157143
Total energy: -849.546618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.546618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.223408 (E_RNA)
where:
Base-Base interactions energy: -598.067
where: short stacking energy: -243.624
Base-Backbone interact. energy: -2.229
local terms energy: -258.927576
where:
bonds (distance) C4'-P energy: -52.743
bonds (distance) P-C4' energy: -69.218
flat angles C4'-P-C4' energy: -58.693
flat angles P-C4'-P energy: -20.893
tors. eta vs tors. theta energy: -57.381
Dist. restrs. and SS energy: 9.677 (S_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: 44
Temperature: 1.221429
Total energy: -778.550949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.550949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.261887 (E_RNA)
where:
Base-Base interactions energy: -549.263
where: short stacking energy: -214.551
Base-Backbone interact. energy: 0.561
local terms energy: -245.560208
where:
bonds (distance) C4'-P energy: -56.029
bonds (distance) P-C4' energy: -42.848
flat angles C4'-P-C4' energy: -62.350
flat angles P-C4'-P energy: -37.330
tors. eta vs tors. theta energy: -47.003
Dist. restrs. and SS energy: 15.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 44
Temperature: 1.285714
Total energy: -729.803582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.803582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -753.326827 (E_RNA)
where:
Base-Base interactions energy: -523.170
where: short stacking energy: -217.879
Base-Backbone interact. energy: -1.856
local terms energy: -228.301216
where:
bonds (distance) C4'-P energy: -35.867
bonds (distance) P-C4' energy: -37.357
flat angles C4'-P-C4' energy: -57.531
flat angles P-C4'-P energy: -48.032
tors. eta vs tors. theta energy: -49.514
Dist. restrs. and SS energy: 23.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -605.201878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -605.201878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -623.761235 (E_RNA)
where:
Base-Base interactions energy: -417.824
where: short stacking energy: -162.239
Base-Backbone interact. energy: -1.277
local terms energy: -204.660765
where:
bonds (distance) C4'-P energy: -67.082
bonds (distance) P-C4' energy: -40.347
flat angles C4'-P-C4' energy: -46.024
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -28.239
Dist. restrs. and SS energy: 18.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -1087.655797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.655797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.202167 (E_RNA)
where:
Base-Base interactions energy: -749.711
where: short stacking energy: -328.209
Base-Backbone interact. energy: -1.866
local terms energy: -342.625685
where:
bonds (distance) C4'-P energy: -68.537
bonds (distance) P-C4' energy: -70.827
flat angles C4'-P-C4' energy: -67.630
flat angles P-C4'-P energy: -48.693
tors. eta vs tors. theta energy: -86.939
Dist. restrs. and SS energy: 6.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 45
Temperature: 0.964286
Total energy: -977.632444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.632444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.544526 (E_RNA)
where:
Base-Base interactions energy: -695.319
where: short stacking energy: -287.868
Base-Backbone interact. energy: 3.283
local terms energy: -293.508705
where:
bonds (distance) C4'-P energy: -63.180
bonds (distance) P-C4' energy: -64.790
flat angles C4'-P-C4' energy: -56.756
flat angles P-C4'-P energy: -46.178
tors. eta vs tors. theta energy: -62.605
Dist. restrs. and SS energy: 7.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 45
Temperature: 1.028571
Total energy: -942.346607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.346607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.867775 (E_RNA)
where:
Base-Base interactions energy: -653.829
where: short stacking energy: -262.015
Base-Backbone interact. energy: 1.423
local terms energy: -306.489033
where:
bonds (distance) C4'-P energy: -62.945
bonds (distance) P-C4' energy: -64.750
flat angles C4'-P-C4' energy: -70.567
flat angles P-C4'-P energy: -36.679
tors. eta vs tors. theta energy: -71.549
Dist. restrs. and SS energy: 13.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.027 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 45
Temperature: 1.092857
Total energy: -899.643613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.643613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.398617 (E_RNA)
where:
Base-Base interactions energy: -647.060
where: short stacking energy: -249.899
Base-Backbone interact. energy: 1.087
local terms energy: -259.801712
where:
bonds (distance) C4'-P energy: -48.179
bonds (distance) P-C4' energy: -59.338
flat angles C4'-P-C4' energy: -53.915
flat angles P-C4'-P energy: -40.596
tors. eta vs tors. theta energy: -57.774
Dist. restrs. and SS energy: 5.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 45
Temperature: 1.157143
Total energy: -827.316453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.316453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.225117 (E_RNA)
where:
Base-Base interactions energy: -552.073
where: short stacking energy: -212.664
Base-Backbone interact. energy: 1.792
local terms energy: -290.944545
where:
bonds (distance) C4'-P energy: -54.781
bonds (distance) P-C4' energy: -70.914
flat angles C4'-P-C4' energy: -62.113
flat angles P-C4'-P energy: -41.245
tors. eta vs tors. theta energy: -61.891
Dist. restrs. and SS energy: 13.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 45
Temperature: 1.221429
Total energy: -750.258032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.258032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.922079 (E_RNA)
where:
Base-Base interactions energy: -514.955
where: short stacking energy: -223.446
Base-Backbone interact. energy: 0.212
local terms energy: -270.178793
where:
bonds (distance) C4'-P energy: -45.495
bonds (distance) P-C4' energy: -64.820
flat angles C4'-P-C4' energy: -65.725
flat angles P-C4'-P energy: -35.858
tors. eta vs tors. theta energy: -58.281
Dist. restrs. and SS energy: 34.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 45
Temperature: 1.285714
Total energy: -720.655553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -720.655553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.603068 (E_RNA)
where:
Base-Base interactions energy: -504.069
where: short stacking energy: -197.354
Base-Backbone interact. energy: -1.592
local terms energy: -238.941981
where:
bonds (distance) C4'-P energy: -54.597
bonds (distance) P-C4' energy: -58.283
flat angles C4'-P-C4' energy: -50.572
flat angles P-C4'-P energy: -30.083
tors. eta vs tors. theta energy: -45.407
Dist. restrs. and SS energy: 23.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -620.730861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -620.730861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -644.987115 (E_RNA)
where:
Base-Base interactions energy: -447.419
where: short stacking energy: -167.295
Base-Backbone interact. energy: 0.004
local terms energy: -197.571975
where:
bonds (distance) C4'-P energy: -43.709
bonds (distance) P-C4' energy: -51.505
flat angles C4'-P-C4' energy: -45.329
flat angles P-C4'-P energy: -27.317
tors. eta vs tors. theta energy: -29.712
Dist. restrs. and SS energy: 24.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -1086.027499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.027499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.539246 (E_RNA)
where:
Base-Base interactions energy: -754.623
where: short stacking energy: -324.572
Base-Backbone interact. energy: -2.070
local terms energy: -336.846750
where:
bonds (distance) C4'-P energy: -70.249
bonds (distance) P-C4' energy: -63.656
flat angles C4'-P-C4' energy: -64.087
flat angles P-C4'-P energy: -46.181
tors. eta vs tors. theta energy: -92.673
Dist. restrs. and SS energy: 7.512 (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: 4
=====================================
Write number: 46
Temperature: 0.964286
Total energy: -992.205603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.205603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.561595 (E_RNA)
where:
Base-Base interactions energy: -690.829
where: short stacking energy: -294.506
Base-Backbone interact. energy: -1.208
local terms energy: -309.524192
where:
bonds (distance) C4'-P energy: -63.999
bonds (distance) P-C4' energy: -65.962
flat angles C4'-P-C4' energy: -61.424
flat angles P-C4'-P energy: -50.492
tors. eta vs tors. theta energy: -67.649
Dist. restrs. and SS energy: 9.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 46
Temperature: 1.028571
Total energy: -947.474793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.474793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.088999 (E_RNA)
where:
Base-Base interactions energy: -660.465
where: short stacking energy: -273.680
Base-Backbone interact. energy: 0.039
local terms energy: -297.662421
where:
bonds (distance) C4'-P energy: -61.044
bonds (distance) P-C4' energy: -68.513
flat angles C4'-P-C4' energy: -66.041
flat angles P-C4'-P energy: -27.946
tors. eta vs tors. theta energy: -74.118
Dist. restrs. and SS energy: 10.614 (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: 2
=====================================
Write number: 46
Temperature: 1.092857
Total energy: -893.248945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.248945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.808113 (E_RNA)
where:
Base-Base interactions energy: -620.747
where: short stacking energy: -251.030
Base-Backbone interact. energy: 1.528
local terms energy: -280.977803
where:
bonds (distance) C4'-P energy: -57.751
bonds (distance) P-C4' energy: -60.634
flat angles C4'-P-C4' energy: -63.675
flat angles P-C4'-P energy: -45.136
tors. eta vs tors. theta energy: -53.781
Dist. restrs. and SS energy: 6.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 46
Temperature: 1.157143
Total energy: -803.408268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.408268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.937129 (E_RNA)
where:
Base-Base interactions energy: -537.437
where: short stacking energy: -220.381
Base-Backbone interact. energy: 1.702
local terms energy: -280.201794
where:
bonds (distance) C4'-P energy: -68.301
bonds (distance) P-C4' energy: -59.843
flat angles C4'-P-C4' energy: -52.640
flat angles P-C4'-P energy: -45.601
tors. eta vs tors. theta energy: -53.817
Dist. restrs. and SS energy: 12.529 (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: 1
=====================================
Write number: 46
Temperature: 1.221429
Total energy: -776.835580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.835580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.886959 (E_RNA)
where:
Base-Base interactions energy: -554.577
where: short stacking energy: -240.262
Base-Backbone interact. energy: -0.499
local terms energy: -245.810504
where:
bonds (distance) C4'-P energy: -58.874
bonds (distance) P-C4' energy: -57.659
flat angles C4'-P-C4' energy: -56.166
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -50.876
Dist. restrs. and SS energy: 24.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 46
Temperature: 1.285714
Total energy: -717.369566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.369566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -735.938008 (E_RNA)
where:
Base-Base interactions energy: -507.463
where: short stacking energy: -199.734
Base-Backbone interact. energy: -0.918
local terms energy: -227.608404
where:
bonds (distance) C4'-P energy: -54.896
bonds (distance) P-C4' energy: -57.578
flat angles C4'-P-C4' energy: -56.723
flat angles P-C4'-P energy: -24.147
tors. eta vs tors. theta energy: -34.265
Dist. restrs. and SS energy: 18.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -637.724997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -637.724997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -669.666637 (E_RNA)
where:
Base-Base interactions energy: -461.376
where: short stacking energy: -185.562
Base-Backbone interact. energy: -1.087
local terms energy: -207.203742
where:
bonds (distance) C4'-P energy: -44.773
bonds (distance) P-C4' energy: -54.082
flat angles C4'-P-C4' energy: -56.909
flat angles P-C4'-P energy: -22.676
tors. eta vs tors. theta energy: -28.765
Dist. restrs. and SS energy: 31.942 (S_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: 47
Temperature: 0.900000
Total energy: -1097.314206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.314206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.835864 (E_RNA)
where:
Base-Base interactions energy: -748.329
where: short stacking energy: -321.890
Base-Backbone interact. energy: -2.061
local terms energy: -354.445994
where:
bonds (distance) C4'-P energy: -66.342
bonds (distance) P-C4' energy: -74.767
flat angles C4'-P-C4' energy: -74.330
flat angles P-C4'-P energy: -47.135
tors. eta vs tors. theta energy: -91.872
Dist. restrs. and SS energy: 7.522 (S_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: 47
Temperature: 0.964286
Total energy: -987.913037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.913037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.086505 (E_RNA)
where:
Base-Base interactions energy: -710.252
where: short stacking energy: -274.131
Base-Backbone interact. energy: -0.799
local terms energy: -282.035715
where:
bonds (distance) C4'-P energy: -61.357
bonds (distance) P-C4' energy: -58.519
flat angles C4'-P-C4' energy: -63.831
flat angles P-C4'-P energy: -35.511
tors. eta vs tors. theta energy: -62.818
Dist. restrs. and SS energy: 5.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 47
Temperature: 1.028571
Total energy: -943.723085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.723085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.709315 (E_RNA)
where:
Base-Base interactions energy: -656.609
where: short stacking energy: -275.445
Base-Backbone interact. energy: -0.297
local terms energy: -297.803093
where:
bonds (distance) C4'-P energy: -64.545
bonds (distance) P-C4' energy: -52.113
flat angles C4'-P-C4' energy: -67.959
flat angles P-C4'-P energy: -46.107
tors. eta vs tors. theta energy: -67.081
Dist. restrs. and SS energy: 10.986 (S_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: 47
Temperature: 1.092857
Total energy: -868.215809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.215809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.431390 (E_RNA)
where:
Base-Base interactions energy: -609.021
where: short stacking energy: -233.559
Base-Backbone interact. energy: -1.009
local terms energy: -265.400879
where:
bonds (distance) C4'-P energy: -53.083
bonds (distance) P-C4' energy: -60.372
flat angles C4'-P-C4' energy: -49.168
flat angles P-C4'-P energy: -40.254
tors. eta vs tors. theta energy: -62.525
Dist. restrs. and SS energy: 7.216 (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: 8
=====================================
Write number: 47
Temperature: 1.157143
Total energy: -828.989645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.989645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.313511 (E_RNA)
where:
Base-Base interactions energy: -566.775
where: short stacking energy: -225.776
Base-Backbone interact. energy: -1.554
local terms energy: -269.985079
where:
bonds (distance) C4'-P energy: -53.663
bonds (distance) P-C4' energy: -55.516
flat angles C4'-P-C4' energy: -64.776
flat angles P-C4'-P energy: -31.178
tors. eta vs tors. theta energy: -64.852
Dist. restrs. and SS energy: 9.324 (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: 1
=====================================
Write number: 47
Temperature: 1.221429
Total energy: -749.972828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.972828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.950462 (E_RNA)
where:
Base-Base interactions energy: -499.463
where: short stacking energy: -210.105
Base-Backbone interact. energy: 4.700
local terms energy: -286.187313
where:
bonds (distance) C4'-P energy: -67.361
bonds (distance) P-C4' energy: -55.774
flat angles C4'-P-C4' energy: -64.094
flat angles P-C4'-P energy: -45.026
tors. eta vs tors. theta energy: -53.932
Dist. restrs. and SS energy: 30.978 (S_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: 47
Temperature: 1.285714
Total energy: -750.573231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.573231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.977188 (E_RNA)
where:
Base-Base interactions energy: -525.093
where: short stacking energy: -188.521
Base-Backbone interact. energy: -1.496
local terms energy: -238.388331
where:
bonds (distance) C4'-P energy: -55.894
bonds (distance) P-C4' energy: -61.217
flat angles C4'-P-C4' energy: -52.887
flat angles P-C4'-P energy: -28.340
tors. eta vs tors. theta energy: -40.051
Dist. restrs. and SS energy: 14.404 (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: 6
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -678.874947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.874947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -703.211463 (E_RNA)
where:
Base-Base interactions energy: -510.355
where: short stacking energy: -189.594
Base-Backbone interact. energy: -0.988
local terms energy: -191.868169
where:
bonds (distance) C4'-P energy: -33.803
bonds (distance) P-C4' energy: -51.487
flat angles C4'-P-C4' energy: -45.532
flat angles P-C4'-P energy: -21.349
tors. eta vs tors. theta energy: -39.696
Dist. restrs. and SS energy: 24.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -1101.391239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.391239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.069920 (E_RNA)
where:
Base-Base interactions energy: -754.210
where: short stacking energy: -324.038
Base-Backbone interact. energy: -1.399
local terms energy: -351.461308
where:
bonds (distance) C4'-P energy: -70.022
bonds (distance) P-C4' energy: -70.099
flat angles C4'-P-C4' energy: -67.421
flat angles P-C4'-P energy: -51.510
tors. eta vs tors. theta energy: -92.409
Dist. restrs. and SS energy: 5.679 (S_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: 48
Temperature: 0.964286
Total energy: -1009.276627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.276627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.894158 (E_RNA)
where:
Base-Base interactions energy: -726.509
where: short stacking energy: -288.899
Base-Backbone interact. energy: 0.090
local terms energy: -287.475443
where:
bonds (distance) C4'-P energy: -67.649
bonds (distance) P-C4' energy: -51.300
flat angles C4'-P-C4' energy: -58.534
flat angles P-C4'-P energy: -43.304
tors. eta vs tors. theta energy: -66.687
Dist. restrs. and SS energy: 4.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 48
Temperature: 1.028571
Total energy: -945.828497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.828497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.876345 (E_RNA)
where:
Base-Base interactions energy: -669.789
where: short stacking energy: -272.470
Base-Backbone interact. energy: -0.564
local terms energy: -291.919092
where:
bonds (distance) C4'-P energy: -69.211
bonds (distance) P-C4' energy: -66.462
flat angles C4'-P-C4' energy: -65.442
flat angles P-C4'-P energy: -29.840
tors. eta vs tors. theta energy: -60.964
Dist. restrs. and SS energy: 15.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 48
Temperature: 1.092857
Total energy: -903.231826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.231826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.911802 (E_RNA)
where:
Base-Base interactions energy: -622.401
where: short stacking energy: -244.702
Base-Backbone interact. energy: -3.248
local terms energy: -283.416644
where:
bonds (distance) C4'-P energy: -61.477
bonds (distance) P-C4' energy: -59.096
flat angles C4'-P-C4' energy: -60.071
flat angles P-C4'-P energy: -34.755
tors. eta vs tors. theta energy: -68.019
Dist. restrs. and SS energy: 5.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 48
Temperature: 1.157143
Total energy: -841.437380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.437380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.761757 (E_RNA)
where:
Base-Base interactions energy: -585.248
where: short stacking energy: -238.853
Base-Backbone interact. energy: -1.372
local terms energy: -269.141874
where:
bonds (distance) C4'-P energy: -61.679
bonds (distance) P-C4' energy: -57.649
flat angles C4'-P-C4' energy: -64.915
flat angles P-C4'-P energy: -26.978
tors. eta vs tors. theta energy: -57.921
Dist. restrs. and SS energy: 14.324 (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: 1
=====================================
Write number: 48
Temperature: 1.221429
Total energy: -769.384764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.384764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.251642 (E_RNA)
where:
Base-Base interactions energy: -519.673
where: short stacking energy: -223.162
Base-Backbone interact. energy: -1.318
local terms energy: -268.261105
where:
bonds (distance) C4'-P energy: -51.514
bonds (distance) P-C4' energy: -53.389
flat angles C4'-P-C4' energy: -61.833
flat angles P-C4'-P energy: -45.558
tors. eta vs tors. theta energy: -55.968
Dist. restrs. and SS energy: 19.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 48
Temperature: 1.285714
Total energy: -734.946519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.946519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -743.100493 (E_RNA)
where:
Base-Base interactions energy: -507.255
where: short stacking energy: -193.506
Base-Backbone interact. energy: 0.337
local terms energy: -236.182651
where:
bonds (distance) C4'-P energy: -49.307
bonds (distance) P-C4' energy: -50.900
flat angles C4'-P-C4' energy: -44.588
flat angles P-C4'-P energy: -44.152
tors. eta vs tors. theta energy: -47.236
Dist. restrs. and SS energy: 8.154 (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: 6
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -653.169103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -653.169103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -676.522615 (E_RNA)
where:
Base-Base interactions energy: -482.049
where: short stacking energy: -177.501
Base-Backbone interact. energy: 1.031
local terms energy: -195.504020
where:
bonds (distance) C4'-P energy: -37.750
bonds (distance) P-C4' energy: -50.727
flat angles C4'-P-C4' energy: -48.815
flat angles P-C4'-P energy: -22.241
tors. eta vs tors. theta energy: -35.970
Dist. restrs. and SS energy: 23.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -1093.742151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.742151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.803597 (E_RNA)
where:
Base-Base interactions energy: -752.832
where: short stacking energy: -336.468
Base-Backbone interact. energy: 1.479
local terms energy: -347.450606
where:
bonds (distance) C4'-P energy: -63.742
bonds (distance) P-C4' energy: -63.971
flat angles C4'-P-C4' energy: -74.966
flat angles P-C4'-P energy: -55.091
tors. eta vs tors. theta energy: -89.680
Dist. restrs. and SS energy: 5.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 49
Temperature: 0.964286
Total energy: -1002.069723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.069723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.691110 (E_RNA)
where:
Base-Base interactions energy: -703.904
where: short stacking energy: -275.816
Base-Backbone interact. energy: -2.009
local terms energy: -300.778329
where:
bonds (distance) C4'-P energy: -62.687
bonds (distance) P-C4' energy: -67.098
flat angles C4'-P-C4' energy: -62.686
flat angles P-C4'-P energy: -42.550
tors. eta vs tors. theta energy: -65.758
Dist. restrs. and SS energy: 4.621 (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: 7
=====================================
Write number: 49
Temperature: 1.028571
Total energy: -929.058146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.058146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.704266 (E_RNA)
where:
Base-Base interactions energy: -673.383
where: short stacking energy: -254.291
Base-Backbone interact. energy: 0.118
local terms energy: -268.439199
where:
bonds (distance) C4'-P energy: -64.107
bonds (distance) P-C4' energy: -43.736
flat angles C4'-P-C4' energy: -60.469
flat angles P-C4'-P energy: -35.098
tors. eta vs tors. theta energy: -65.029
Dist. restrs. and SS energy: 12.646 (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: 2
=====================================
Write number: 49
Temperature: 1.092857
Total energy: -894.004964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.004964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.775847 (E_RNA)
where:
Base-Base interactions energy: -639.231
where: short stacking energy: -254.605
Base-Backbone interact. energy: -0.703
local terms energy: -259.841862
where:
bonds (distance) C4'-P energy: -48.159
bonds (distance) P-C4' energy: -59.131
flat angles C4'-P-C4' energy: -63.621
flat angles P-C4'-P energy: -28.587
tors. eta vs tors. theta energy: -60.344
Dist. restrs. and SS energy: 5.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 49
Temperature: 1.157143
Total energy: -867.031413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.031413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.810759 (E_RNA)
where:
Base-Base interactions energy: -617.512
where: short stacking energy: -245.159
Base-Backbone interact. energy: 2.257
local terms energy: -258.555353
where:
bonds (distance) C4'-P energy: -46.834
bonds (distance) P-C4' energy: -59.181
flat angles C4'-P-C4' energy: -50.355
flat angles P-C4'-P energy: -31.764
tors. eta vs tors. theta energy: -70.422
Dist. restrs. and SS energy: 6.779 (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: 49
Temperature: 1.221429
Total energy: -765.692629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.692629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.790522 (E_RNA)
where:
Base-Base interactions energy: -553.541
where: short stacking energy: -211.820
Base-Backbone interact. energy: -0.755
local terms energy: -231.494508
where:
bonds (distance) C4'-P energy: -52.277
bonds (distance) P-C4' energy: -52.497
flat angles C4'-P-C4' energy: -51.732
flat angles P-C4'-P energy: -31.144
tors. eta vs tors. theta energy: -43.844
Dist. restrs. and SS energy: 20.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 49
Temperature: 1.285714
Total energy: -740.244807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -740.244807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.144832 (E_RNA)
where:
Base-Base interactions energy: -501.272
where: short stacking energy: -192.396
Base-Backbone interact. energy: -1.905
local terms energy: -251.967671
where:
bonds (distance) C4'-P energy: -54.225
bonds (distance) P-C4' energy: -57.899
flat angles C4'-P-C4' energy: -61.824
flat angles P-C4'-P energy: -37.847
tors. eta vs tors. theta energy: -40.173
Dist. restrs. and SS energy: 14.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -695.017042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.017042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -718.131056 (E_RNA)
where:
Base-Base interactions energy: -484.524
where: short stacking energy: -188.769
Base-Backbone interact. energy: 4.690
local terms energy: -238.297266
where:
bonds (distance) C4'-P energy: -46.598
bonds (distance) P-C4' energy: -61.412
flat angles C4'-P-C4' energy: -56.338
flat angles P-C4'-P energy: -28.745
tors. eta vs tors. theta energy: -45.204
Dist. restrs. and SS energy: 23.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -1073.995262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.995262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.685351 (E_RNA)
where:
Base-Base interactions energy: -726.820
where: short stacking energy: -317.096
Base-Backbone interact. energy: 0.494
local terms energy: -355.359015
where:
bonds (distance) C4'-P energy: -68.865
bonds (distance) P-C4' energy: -74.024
flat angles C4'-P-C4' energy: -72.879
flat angles P-C4'-P energy: -53.489
tors. eta vs tors. theta energy: -86.102
Dist. restrs. and SS energy: 7.690 (S_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: 50
Temperature: 0.964286
Total energy: -1030.075415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.075415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.967633 (E_RNA)
where:
Base-Base interactions energy: -717.378
where: short stacking energy: -288.412
Base-Backbone interact. energy: -1.383
local terms energy: -316.206131
where:
bonds (distance) C4'-P energy: -72.026
bonds (distance) P-C4' energy: -63.714
flat angles C4'-P-C4' energy: -70.242
flat angles P-C4'-P energy: -40.012
tors. eta vs tors. theta energy: -70.212
Dist. restrs. and SS energy: 4.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 50
Temperature: 1.028571
Total energy: -942.920699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.920699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.871831 (E_RNA)
where:
Base-Base interactions energy: -641.503
where: short stacking energy: -248.710
Base-Backbone interact. energy: -1.419
local terms energy: -307.949247
where:
bonds (distance) C4'-P energy: -63.022
bonds (distance) P-C4' energy: -73.095
flat angles C4'-P-C4' energy: -73.304
flat angles P-C4'-P energy: -34.646
tors. eta vs tors. theta energy: -63.882
Dist. restrs. and SS energy: 7.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 50
Temperature: 1.092857
Total energy: -897.654950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.654950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.539989 (E_RNA)
where:
Base-Base interactions energy: -648.678
where: short stacking energy: -254.198
Base-Backbone interact. energy: -0.817
local terms energy: -256.045548
where:
bonds (distance) C4'-P energy: -59.604
bonds (distance) P-C4' energy: -50.182
flat angles C4'-P-C4' energy: -57.986
flat angles P-C4'-P energy: -28.283
tors. eta vs tors. theta energy: -59.990
Dist. restrs. and SS energy: 7.885 (S_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: 50
Temperature: 1.157143
Total energy: -864.802146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.802146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.120946 (E_RNA)
where:
Base-Base interactions energy: -600.433
where: short stacking energy: -231.132
Base-Backbone interact. energy: 0.180
local terms energy: -271.867840
where:
bonds (distance) C4'-P energy: -65.229
bonds (distance) P-C4' energy: -43.325
flat angles C4'-P-C4' energy: -57.419
flat angles P-C4'-P energy: -42.379
tors. eta vs tors. theta energy: -63.516
Dist. restrs. and SS energy: 7.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 50
Temperature: 1.221429
Total energy: -776.703867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.703867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.573158 (E_RNA)
where:
Base-Base interactions energy: -536.639
where: short stacking energy: -198.409
Base-Backbone interact. energy: 1.984
local terms energy: -259.917849
where:
bonds (distance) C4'-P energy: -56.479
bonds (distance) P-C4' energy: -57.682
flat angles C4'-P-C4' energy: -58.547
flat angles P-C4'-P energy: -37.352
tors. eta vs tors. theta energy: -49.858
Dist. restrs. and SS energy: 17.869 (S_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: 50
Temperature: 1.285714
Total energy: -747.028571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.028571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.472270 (E_RNA)
where:
Base-Base interactions energy: -534.197
where: short stacking energy: -203.251
Base-Backbone interact. energy: -0.777
local terms energy: -223.498024
where:
bonds (distance) C4'-P energy: -40.179
bonds (distance) P-C4' energy: -52.385
flat angles C4'-P-C4' energy: -46.963
flat angles P-C4'-P energy: -37.531
tors. eta vs tors. theta energy: -46.441
Dist. restrs. and SS energy: 11.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -691.562345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.562345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -707.476628 (E_RNA)
where:
Base-Base interactions energy: -479.248
where: short stacking energy: -194.195
Base-Backbone interact. energy: 1.503
local terms energy: -229.731463
where:
bonds (distance) C4'-P energy: -63.647
bonds (distance) P-C4' energy: -45.607
flat angles C4'-P-C4' energy: -55.672
flat angles P-C4'-P energy: -24.263
tors. eta vs tors. theta energy: -40.543
Dist. restrs. and SS energy: 15.914 (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: 5
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -1089.484271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.484271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.402495 (E_RNA)
where:
Base-Base interactions energy: -746.720
where: short stacking energy: -317.324
Base-Backbone interact. energy: -0.244
local terms energy: -349.438525
where:
bonds (distance) C4'-P energy: -68.595
bonds (distance) P-C4' energy: -71.137
flat angles C4'-P-C4' energy: -67.714
flat angles P-C4'-P energy: -49.677
tors. eta vs tors. theta energy: -92.315
Dist. restrs. and SS energy: 6.918 (S_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: 51
Temperature: 0.964286
Total energy: -1003.839410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.839410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.136297 (E_RNA)
where:
Base-Base interactions energy: -723.826
where: short stacking energy: -279.424
Base-Backbone interact. energy: 0.625
local terms energy: -283.934854
where:
bonds (distance) C4'-P energy: -58.643
bonds (distance) P-C4' energy: -65.927
flat angles C4'-P-C4' energy: -57.392
flat angles P-C4'-P energy: -35.287
tors. eta vs tors. theta energy: -66.686
Dist. restrs. and SS energy: 3.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 51
Temperature: 1.028571
Total energy: -962.533580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.533580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.478893 (E_RNA)
where:
Base-Base interactions energy: -658.126
where: short stacking energy: -255.948
Base-Backbone interact. energy: -0.859
local terms energy: -314.493973
where:
bonds (distance) C4'-P energy: -66.878
bonds (distance) P-C4' energy: -64.246
flat angles C4'-P-C4' energy: -67.251
flat angles P-C4'-P energy: -45.424
tors. eta vs tors. theta energy: -70.695
Dist. restrs. and SS energy: 10.945 (S_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: 51
Temperature: 1.092857
Total energy: -914.627724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.627724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.505723 (E_RNA)
where:
Base-Base interactions energy: -635.263
where: short stacking energy: -248.221
Base-Backbone interact. energy: -0.715
local terms energy: -290.527225
where:
bonds (distance) C4'-P energy: -66.309
bonds (distance) P-C4' energy: -58.314
flat angles C4'-P-C4' energy: -64.140
flat angles P-C4'-P energy: -46.096
tors. eta vs tors. theta energy: -55.667
Dist. restrs. and SS energy: 11.878 (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: 8
=====================================
Write number: 51
Temperature: 1.157143
Total energy: -871.832120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.832120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.493721 (E_RNA)
where:
Base-Base interactions energy: -614.717
where: short stacking energy: -226.827
Base-Backbone interact. energy: -0.532
local terms energy: -261.244574
where:
bonds (distance) C4'-P energy: -55.268
bonds (distance) P-C4' energy: -57.475
flat angles C4'-P-C4' energy: -51.245
flat angles P-C4'-P energy: -39.808
tors. eta vs tors. theta energy: -57.448
Dist. restrs. and SS energy: 4.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 51
Temperature: 1.221429
Total energy: -794.245614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.245614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.524028 (E_RNA)
where:
Base-Base interactions energy: -578.649
where: short stacking energy: -236.589
Base-Backbone interact. energy: -0.760
local terms energy: -226.114882
where:
bonds (distance) C4'-P energy: -59.822
bonds (distance) P-C4' energy: -60.767
flat angles C4'-P-C4' energy: -38.873
flat angles P-C4'-P energy: -17.319
tors. eta vs tors. theta energy: -49.334
Dist. restrs. and SS energy: 11.278 (S_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: 51
Temperature: 1.285714
Total energy: -761.785905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.785905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.262697 (E_RNA)
where:
Base-Base interactions energy: -517.871
where: short stacking energy: -209.678
Base-Backbone interact. energy: 1.880
local terms energy: -266.271452
where:
bonds (distance) C4'-P energy: -61.551
bonds (distance) P-C4' energy: -53.032
flat angles C4'-P-C4' energy: -56.307
flat angles P-C4'-P energy: -44.009
tors. eta vs tors. theta energy: -51.372
Dist. restrs. and SS energy: 20.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -700.356528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -700.356528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -716.787362 (E_RNA)
where:
Base-Base interactions energy: -485.409
where: short stacking energy: -189.910
Base-Backbone interact. energy: -2.331
local terms energy: -229.046804
where:
bonds (distance) C4'-P energy: -56.920
bonds (distance) P-C4' energy: -55.095
flat angles C4'-P-C4' energy: -50.300
flat angles P-C4'-P energy: -32.760
tors. eta vs tors. theta energy: -33.972
Dist. restrs. and SS energy: 16.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -1106.914839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.914839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.056029 (E_RNA)
where:
Base-Base interactions energy: -754.098
where: short stacking energy: -333.497
Base-Backbone interact. energy: -2.494
local terms energy: -357.464875
where:
bonds (distance) C4'-P energy: -70.006
bonds (distance) P-C4' energy: -71.445
flat angles C4'-P-C4' energy: -72.133
flat angles P-C4'-P energy: -49.894
tors. eta vs tors. theta energy: -93.987
Dist. restrs. and SS energy: 7.141 (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: 4
=====================================
Write number: 52
Temperature: 0.964286
Total energy: -1008.864598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.864598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.620485 (E_RNA)
where:
Base-Base interactions energy: -714.972
where: short stacking energy: -289.884
Base-Backbone interact. energy: -0.485
local terms energy: -298.163611
where:
bonds (distance) C4'-P energy: -64.152
bonds (distance) P-C4' energy: -73.341
flat angles C4'-P-C4' energy: -47.663
flat angles P-C4'-P energy: -39.814
tors. eta vs tors. theta energy: -73.194
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: 3, replica: 7
=====================================
Write number: 52
Temperature: 1.028571
Total energy: -974.094890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.094890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.727448 (E_RNA)
where:
Base-Base interactions energy: -678.951
where: short stacking energy: -273.762
Base-Backbone interact. energy: 1.487
local terms energy: -304.263443
where:
bonds (distance) C4'-P energy: -57.465
bonds (distance) P-C4' energy: -73.155
flat angles C4'-P-C4' energy: -68.324
flat angles P-C4'-P energy: -33.729
tors. eta vs tors. theta energy: -71.591
Dist. restrs. and SS energy: 7.633 (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: 2
=====================================
Write number: 52
Temperature: 1.092857
Total energy: -901.642311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.642311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.500900 (E_RNA)
where:
Base-Base interactions energy: -623.072
where: short stacking energy: -244.100
Base-Backbone interact. energy: -0.753
local terms energy: -284.675477
where:
bonds (distance) C4'-P energy: -46.919
bonds (distance) P-C4' energy: -61.056
flat angles C4'-P-C4' energy: -65.792
flat angles P-C4'-P energy: -50.474
tors. eta vs tors. theta energy: -60.435
Dist. restrs. and SS energy: 6.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 52
Temperature: 1.157143
Total energy: -883.217921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.217921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.636786 (E_RNA)
where:
Base-Base interactions energy: -618.785
where: short stacking energy: -246.916
Base-Backbone interact. energy: -1.463
local terms energy: -268.388500
where:
bonds (distance) C4'-P energy: -52.407
bonds (distance) P-C4' energy: -56.952
flat angles C4'-P-C4' energy: -58.607
flat angles P-C4'-P energy: -37.734
tors. eta vs tors. theta energy: -62.688
Dist. restrs. and SS energy: 5.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 52
Temperature: 1.221429
Total energy: -804.706229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.706229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.883003 (E_RNA)
where:
Base-Base interactions energy: -560.585
where: short stacking energy: -213.560
Base-Backbone interact. energy: -0.139
local terms energy: -263.158464
where:
bonds (distance) C4'-P energy: -47.961
bonds (distance) P-C4' energy: -55.888
flat angles C4'-P-C4' energy: -57.666
flat angles P-C4'-P energy: -40.876
tors. eta vs tors. theta energy: -60.767
Dist. restrs. and SS energy: 19.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 52
Temperature: 1.285714
Total energy: -710.035570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.035570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -736.638241 (E_RNA)
where:
Base-Base interactions energy: -487.562
where: short stacking energy: -181.943
Base-Backbone interact. energy: 1.242
local terms energy: -250.317945
where:
bonds (distance) C4'-P energy: -48.719
bonds (distance) P-C4' energy: -67.523
flat angles C4'-P-C4' energy: -68.613
flat angles P-C4'-P energy: -28.240
tors. eta vs tors. theta energy: -37.223
Dist. restrs. and SS energy: 26.603 (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: 3
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -738.633730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -738.633730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.516323 (E_RNA)
where:
Base-Base interactions energy: -538.518
where: short stacking energy: -209.466
Base-Backbone interact. energy: 1.214
local terms energy: -209.213148
where:
bonds (distance) C4'-P energy: -47.251
bonds (distance) P-C4' energy: -59.247
flat angles C4'-P-C4' energy: -33.632
flat angles P-C4'-P energy: -35.613
tors. eta vs tors. theta energy: -33.469
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: 1, replica: 5
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -1102.826225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.826225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.293583 (E_RNA)
where:
Base-Base interactions energy: -759.650
where: short stacking energy: -326.961
Base-Backbone interact. energy: -1.274
local terms energy: -349.876059
where:
bonds (distance) C4'-P energy: -59.676
bonds (distance) P-C4' energy: -69.183
flat angles C4'-P-C4' energy: -79.687
flat angles P-C4'-P energy: -46.861
tors. eta vs tors. theta energy: -94.468
Dist. restrs. and SS energy: 7.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 53
Temperature: 0.964286
Total energy: -1066.803413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.803413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.133047 (E_RNA)
where:
Base-Base interactions energy: -746.814
where: short stacking energy: -302.513
Base-Backbone interact. energy: 3.434
local terms energy: -329.753031
where:
bonds (distance) C4'-P energy: -65.468
bonds (distance) P-C4' energy: -71.856
flat angles C4'-P-C4' energy: -68.065
flat angles P-C4'-P energy: -52.492
tors. eta vs tors. theta energy: -71.872
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: 3, replica: 7
=====================================
Write number: 53
Temperature: 1.028571
Total energy: -927.699555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.699555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.798599 (E_RNA)
where:
Base-Base interactions energy: -637.780
where: short stacking energy: -251.818
Base-Backbone interact. energy: 0.660
local terms energy: -298.678265
where:
bonds (distance) C4'-P energy: -64.958
bonds (distance) P-C4' energy: -61.659
flat angles C4'-P-C4' energy: -61.031
flat angles P-C4'-P energy: -44.432
tors. eta vs tors. theta energy: -66.598
Dist. restrs. and SS energy: 8.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 53
Temperature: 1.092857
Total energy: -920.780586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.780586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.940033 (E_RNA)
where:
Base-Base interactions energy: -631.300
where: short stacking energy: -258.149
Base-Backbone interact. energy: 0.477
local terms energy: -299.117463
where:
bonds (distance) C4'-P energy: -58.835
bonds (distance) P-C4' energy: -60.744
flat angles C4'-P-C4' energy: -65.215
flat angles P-C4'-P energy: -43.573
tors. eta vs tors. theta energy: -70.750
Dist. restrs. and SS energy: 9.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 53
Temperature: 1.157143
Total energy: -881.021472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.021472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.790215 (E_RNA)
where:
Base-Base interactions energy: -628.598
where: short stacking energy: -246.054
Base-Backbone interact. energy: -0.677
local terms energy: -261.514923
where:
bonds (distance) C4'-P energy: -48.046
bonds (distance) P-C4' energy: -56.916
flat angles C4'-P-C4' energy: -60.354
flat angles P-C4'-P energy: -36.773
tors. eta vs tors. theta energy: -59.426
Dist. restrs. and SS energy: 9.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 53
Temperature: 1.221429
Total energy: -798.579193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.579193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.056908 (E_RNA)
where:
Base-Base interactions energy: -565.520
where: short stacking energy: -217.277
Base-Backbone interact. energy: -2.914
local terms energy: -245.623382
where:
bonds (distance) C4'-P energy: -51.049
bonds (distance) P-C4' energy: -66.590
flat angles C4'-P-C4' energy: -53.842
flat angles P-C4'-P energy: -23.803
tors. eta vs tors. theta energy: -50.340
Dist. restrs. and SS energy: 15.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 53
Temperature: 1.285714
Total energy: -752.701518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.701518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.457334 (E_RNA)
where:
Base-Base interactions energy: -521.054
where: short stacking energy: -199.113
Base-Backbone interact. energy: -1.015
local terms energy: -253.388351
where:
bonds (distance) C4'-P energy: -61.691
bonds (distance) P-C4' energy: -58.863
flat angles C4'-P-C4' energy: -62.649
flat angles P-C4'-P energy: -31.002
tors. eta vs tors. theta energy: -39.183
Dist. restrs. and SS energy: 22.756 (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: 3
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -736.621024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -736.621024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.871534 (E_RNA)
where:
Base-Base interactions energy: -530.096
where: short stacking energy: -205.194
Base-Backbone interact. energy: 2.008
local terms energy: -233.782827
where:
bonds (distance) C4'-P energy: -53.528
bonds (distance) P-C4' energy: -51.248
flat angles C4'-P-C4' energy: -52.711
flat angles P-C4'-P energy: -33.376
tors. eta vs tors. theta energy: -42.919
Dist. restrs. and SS energy: 25.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -1081.951548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.951548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.944909 (E_RNA)
where:
Base-Base interactions energy: -757.295
where: short stacking energy: -330.471
Base-Backbone interact. energy: -2.575
local terms energy: -328.181910
where:
bonds (distance) C4'-P energy: -59.564
bonds (distance) P-C4' energy: -63.887
flat angles C4'-P-C4' energy: -76.666
flat angles P-C4'-P energy: -42.573
tors. eta vs tors. theta energy: -85.492
Dist. restrs. and SS energy: 5.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 54
Temperature: 0.964286
Total energy: -1042.554101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.554101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.490007 (E_RNA)
where:
Base-Base interactions energy: -747.802
where: short stacking energy: -304.433
Base-Backbone interact. energy: -0.524
local terms energy: -299.163332
where:
bonds (distance) C4'-P energy: -57.195
bonds (distance) P-C4' energy: -56.768
flat angles C4'-P-C4' energy: -64.542
flat angles P-C4'-P energy: -51.607
tors. eta vs tors. theta energy: -69.050
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: 3, replica: 7
=====================================
Write number: 54
Temperature: 1.028571
Total energy: -943.178968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.178968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.717126 (E_RNA)
where:
Base-Base interactions energy: -651.531
where: short stacking energy: -259.438
Base-Backbone interact. energy: -1.068
local terms energy: -299.118043
where:
bonds (distance) C4'-P energy: -62.915
bonds (distance) P-C4' energy: -60.597
flat angles C4'-P-C4' energy: -66.571
flat angles P-C4'-P energy: -42.474
tors. eta vs tors. theta energy: -66.561
Dist. restrs. and SS energy: 8.538 (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: 8
=====================================
Write number: 54
Temperature: 1.092857
Total energy: -883.938477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.938477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.556352 (E_RNA)
where:
Base-Base interactions energy: -603.874
where: short stacking energy: -256.549
Base-Backbone interact. energy: -0.844
local terms energy: -289.838531
where:
bonds (distance) C4'-P energy: -59.623
bonds (distance) P-C4' energy: -63.424
flat angles C4'-P-C4' energy: -57.799
flat angles P-C4'-P energy: -47.577
tors. eta vs tors. theta energy: -61.415
Dist. restrs. and SS energy: 10.618 (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: 2
=====================================
Write number: 54
Temperature: 1.157143
Total energy: -923.203534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.203534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.427959 (E_RNA)
where:
Base-Base interactions energy: -658.944
where: short stacking energy: -270.247
Base-Backbone interact. energy: 0.163
local terms energy: -274.647422
where:
bonds (distance) C4'-P energy: -52.749
bonds (distance) P-C4' energy: -64.463
flat angles C4'-P-C4' energy: -61.108
flat angles P-C4'-P energy: -36.039
tors. eta vs tors. theta energy: -60.289
Dist. restrs. and SS energy: 10.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 54
Temperature: 1.221429
Total energy: -800.804410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.804410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.112460 (E_RNA)
where:
Base-Base interactions energy: -560.563
where: short stacking energy: -226.109
Base-Backbone interact. energy: -1.454
local terms energy: -252.095037
where:
bonds (distance) C4'-P energy: -47.605
bonds (distance) P-C4' energy: -64.634
flat angles C4'-P-C4' energy: -50.621
flat angles P-C4'-P energy: -38.817
tors. eta vs tors. theta energy: -50.418
Dist. restrs. and SS energy: 13.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 54
Temperature: 1.285714
Total energy: -800.198390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.198390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.431889 (E_RNA)
where:
Base-Base interactions energy: -566.783
where: short stacking energy: -216.273
Base-Backbone interact. energy: -1.037
local terms energy: -249.611966
where:
bonds (distance) C4'-P energy: -53.840
bonds (distance) P-C4' energy: -64.008
flat angles C4'-P-C4' energy: -55.405
flat angles P-C4'-P energy: -28.868
tors. eta vs tors. theta energy: -47.491
Dist. restrs. and SS energy: 17.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -724.166354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.166354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.210474 (E_RNA)
where:
Base-Base interactions energy: -505.044
where: short stacking energy: -208.931
Base-Backbone interact. energy: -0.327
local terms energy: -243.839571
where:
bonds (distance) C4'-P energy: -52.166
bonds (distance) P-C4' energy: -59.230
flat angles C4'-P-C4' energy: -57.891
flat angles P-C4'-P energy: -28.696
tors. eta vs tors. theta energy: -45.857
Dist. restrs. and SS energy: 25.044 (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: 5
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -1105.009003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.009003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.201100 (E_RNA)
where:
Base-Base interactions energy: -777.640
where: short stacking energy: -332.314
Base-Backbone interact. energy: -0.776
local terms energy: -333.100775
where:
bonds (distance) C4'-P energy: -63.717
bonds (distance) P-C4' energy: -72.634
flat angles C4'-P-C4' energy: -70.593
flat angles P-C4'-P energy: -41.648
tors. eta vs tors. theta energy: -84.509
Dist. restrs. and SS energy: 6.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 55
Temperature: 0.964286
Total energy: -1043.130147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.130147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.363305 (E_RNA)
where:
Base-Base interactions energy: -740.863
where: short stacking energy: -307.892
Base-Backbone interact. energy: -0.463
local terms energy: -308.036821
where:
bonds (distance) C4'-P energy: -62.505
bonds (distance) P-C4' energy: -63.550
flat angles C4'-P-C4' energy: -66.102
flat angles P-C4'-P energy: -47.488
tors. eta vs tors. theta energy: -68.391
Dist. restrs. and SS energy: 6.233 (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: 7
=====================================
Write number: 55
Temperature: 1.028571
Total energy: -968.219028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.219028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.869162 (E_RNA)
where:
Base-Base interactions energy: -659.282
where: short stacking energy: -267.454
Base-Backbone interact. energy: -0.795
local terms energy: -316.791582
where:
bonds (distance) C4'-P energy: -68.327
bonds (distance) P-C4' energy: -57.912
flat angles C4'-P-C4' energy: -67.460
flat angles P-C4'-P energy: -39.249
tors. eta vs tors. theta energy: -83.844
Dist. restrs. and SS energy: 8.650 (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: 2
=====================================
Write number: 55
Temperature: 1.092857
Total energy: -958.390481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.390481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.969844 (E_RNA)
where:
Base-Base interactions energy: -672.107
where: short stacking energy: -283.854
Base-Backbone interact. energy: -0.549
local terms energy: -295.313077
where:
bonds (distance) C4'-P energy: -64.879
bonds (distance) P-C4' energy: -58.923
flat angles C4'-P-C4' energy: -65.149
flat angles P-C4'-P energy: -35.929
tors. eta vs tors. theta energy: -70.433
Dist. restrs. and SS energy: 9.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 55
Temperature: 1.157143
Total energy: -863.234340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.234340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.114588 (E_RNA)
where:
Base-Base interactions energy: -585.348
where: short stacking energy: -233.351
Base-Backbone interact. energy: 1.060
local terms energy: -288.827203
where:
bonds (distance) C4'-P energy: -60.884
bonds (distance) P-C4' energy: -60.714
flat angles C4'-P-C4' energy: -59.688
flat angles P-C4'-P energy: -42.400
tors. eta vs tors. theta energy: -65.141
Dist. restrs. and SS energy: 9.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 55
Temperature: 1.221429
Total energy: -819.859392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.859392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.281628 (E_RNA)
where:
Base-Base interactions energy: -579.409
where: short stacking energy: -238.390
Base-Backbone interact. energy: -2.266
local terms energy: -260.606105
where:
bonds (distance) C4'-P energy: -53.299
bonds (distance) P-C4' energy: -51.798
flat angles C4'-P-C4' energy: -58.077
flat angles P-C4'-P energy: -31.646
tors. eta vs tors. theta energy: -65.786
Dist. restrs. and SS energy: 22.422 (S_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: 55
Temperature: 1.285714
Total energy: -796.320636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.320636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.335455 (E_RNA)
where:
Base-Base interactions energy: -563.423
where: short stacking energy: -218.304
Base-Backbone interact. energy: -1.444
local terms energy: -242.467825
where:
bonds (distance) C4'-P energy: -49.832
bonds (distance) P-C4' energy: -51.859
flat angles C4'-P-C4' energy: -60.978
flat angles P-C4'-P energy: -36.418
tors. eta vs tors. theta energy: -43.380
Dist. restrs. and SS energy: 11.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -676.052796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.052796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.409781 (E_RNA)
where:
Base-Base interactions energy: -485.851
where: short stacking energy: -184.632
Base-Backbone interact. energy: 9.738
local terms energy: -221.296998
where:
bonds (distance) C4'-P energy: -42.667
bonds (distance) P-C4' energy: -58.343
flat angles C4'-P-C4' energy: -48.701
flat angles P-C4'-P energy: -35.210
tors. eta vs tors. theta energy: -36.376
Dist. restrs. and SS energy: 21.357 (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: 5
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -1103.559938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.559938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.757004 (E_RNA)
where:
Base-Base interactions energy: -785.320
where: short stacking energy: -327.508
Base-Backbone interact. energy: -1.187
local terms energy: -326.250188
where:
bonds (distance) C4'-P energy: -60.697
bonds (distance) P-C4' energy: -66.033
flat angles C4'-P-C4' energy: -71.597
flat angles P-C4'-P energy: -43.374
tors. eta vs tors. theta energy: -84.549
Dist. restrs. and SS energy: 9.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 56
Temperature: 0.964286
Total energy: -1047.181097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.181097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.512215 (E_RNA)
where:
Base-Base interactions energy: -736.030
where: short stacking energy: -311.791
Base-Backbone interact. energy: -0.187
local terms energy: -315.295229
where:
bonds (distance) C4'-P energy: -56.461
bonds (distance) P-C4' energy: -58.836
flat angles C4'-P-C4' energy: -71.430
flat angles P-C4'-P energy: -51.953
tors. eta vs tors. theta energy: -76.615
Dist. restrs. and SS energy: 4.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 56
Temperature: 1.028571
Total energy: -990.598818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.598818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.599287 (E_RNA)
where:
Base-Base interactions energy: -685.941
where: short stacking energy: -268.682
Base-Backbone interact. energy: -0.543
local terms energy: -310.115568
where:
bonds (distance) C4'-P energy: -64.572
bonds (distance) P-C4' energy: -67.205
flat angles C4'-P-C4' energy: -69.882
flat angles P-C4'-P energy: -38.102
tors. eta vs tors. theta energy: -70.353
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: 4, replica: 2
=====================================
Write number: 56
Temperature: 1.092857
Total energy: -935.183717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.183717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.051997 (E_RNA)
where:
Base-Base interactions energy: -656.340
where: short stacking energy: -258.842
Base-Backbone interact. energy: -0.829
local terms energy: -283.882356
where:
bonds (distance) C4'-P energy: -48.257
bonds (distance) P-C4' energy: -64.788
flat angles C4'-P-C4' energy: -65.589
flat angles P-C4'-P energy: -37.349
tors. eta vs tors. theta energy: -67.900
Dist. restrs. and SS energy: 5.868 (S_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: 56
Temperature: 1.157143
Total energy: -840.711400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.711400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.331667 (E_RNA)
where:
Base-Base interactions energy: -592.266
where: short stacking energy: -254.443
Base-Backbone interact. energy: -0.714
local terms energy: -272.351832
where:
bonds (distance) C4'-P energy: -49.351
bonds (distance) P-C4' energy: -50.263
flat angles C4'-P-C4' energy: -69.679
flat angles P-C4'-P energy: -43.279
tors. eta vs tors. theta energy: -59.780
Dist. restrs. and SS energy: 24.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 56
Temperature: 1.221429
Total energy: -851.532287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.532287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.934930 (E_RNA)
where:
Base-Base interactions energy: -579.985
where: short stacking energy: -229.655
Base-Backbone interact. energy: -1.129
local terms energy: -276.821254
where:
bonds (distance) C4'-P energy: -54.738
bonds (distance) P-C4' energy: -68.561
flat angles C4'-P-C4' energy: -58.411
flat angles P-C4'-P energy: -31.665
tors. eta vs tors. theta energy: -63.448
Dist. restrs. and SS energy: 6.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 56
Temperature: 1.285714
Total energy: -768.068482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.068482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.970169 (E_RNA)
where:
Base-Base interactions energy: -556.255
where: short stacking energy: -208.356
Base-Backbone interact. energy: -2.184
local terms energy: -219.531433
where:
bonds (distance) C4'-P energy: -50.882
bonds (distance) P-C4' energy: -44.509
flat angles C4'-P-C4' energy: -48.946
flat angles P-C4'-P energy: -28.805
tors. eta vs tors. theta energy: -46.388
Dist. restrs. and SS energy: 9.902 (S_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: 1.350000
Total energy: -724.496812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.496812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -742.893061 (E_RNA)
where:
Base-Base interactions energy: -520.371
where: short stacking energy: -207.013
Base-Backbone interact. energy: 0.411
local terms energy: -222.933228
where:
bonds (distance) C4'-P energy: -45.298
bonds (distance) P-C4' energy: -56.900
flat angles C4'-P-C4' energy: -49.592
flat angles P-C4'-P energy: -40.261
tors. eta vs tors. theta energy: -30.882
Dist. restrs. and SS energy: 18.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -1103.318789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.318789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.126098 (E_RNA)
where:
Base-Base interactions energy: -779.905
where: short stacking energy: -327.278
Base-Backbone interact. energy: -2.173
local terms energy: -329.048525
where:
bonds (distance) C4'-P energy: -66.581
bonds (distance) P-C4' energy: -55.084
flat angles C4'-P-C4' energy: -78.958
flat angles P-C4'-P energy: -43.199
tors. eta vs tors. theta energy: -85.226
Dist. restrs. and SS energy: 7.807 (S_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: 57
Temperature: 0.964286
Total energy: -1040.071325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.071325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.359649 (E_RNA)
where:
Base-Base interactions energy: -723.166
where: short stacking energy: -297.039
Base-Backbone interact. energy: -0.360
local terms energy: -322.832756
where:
bonds (distance) C4'-P energy: -61.636
bonds (distance) P-C4' energy: -71.868
flat angles C4'-P-C4' energy: -70.100
flat angles P-C4'-P energy: -51.960
tors. eta vs tors. theta energy: -67.270
Dist. restrs. and SS energy: 6.288 (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: 7
=====================================
Write number: 57
Temperature: 1.028571
Total energy: -986.846084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.846084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.068288 (E_RNA)
where:
Base-Base interactions energy: -693.392
where: short stacking energy: -289.590
Base-Backbone interact. energy: -3.017
local terms energy: -299.658385
where:
bonds (distance) C4'-P energy: -55.085
bonds (distance) P-C4' energy: -67.101
flat angles C4'-P-C4' energy: -55.857
flat angles P-C4'-P energy: -40.603
tors. eta vs tors. theta energy: -81.013
Dist. restrs. and SS energy: 9.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 57
Temperature: 1.092857
Total energy: -961.054804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.054804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.126590 (E_RNA)
where:
Base-Base interactions energy: -662.789
where: short stacking energy: -263.312
Base-Backbone interact. energy: -1.251
local terms energy: -302.086456
where:
bonds (distance) C4'-P energy: -56.373
bonds (distance) P-C4' energy: -68.078
flat angles C4'-P-C4' energy: -67.199
flat angles P-C4'-P energy: -41.667
tors. eta vs tors. theta energy: -68.769
Dist. restrs. and SS energy: 5.072 (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: 3
=====================================
Write number: 57
Temperature: 1.157143
Total energy: -814.550023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.550023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.107985 (E_RNA)
where:
Base-Base interactions energy: -599.327
where: short stacking energy: -230.474
Base-Backbone interact. energy: 0.694
local terms energy: -233.474960
where:
bonds (distance) C4'-P energy: -49.846
bonds (distance) P-C4' energy: -39.877
flat angles C4'-P-C4' energy: -58.780
flat angles P-C4'-P energy: -32.134
tors. eta vs tors. theta energy: -52.837
Dist. restrs. and SS energy: 17.558 (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: 8
=====================================
Write number: 57
Temperature: 1.221429
Total energy: -853.610078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.610078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.990705 (E_RNA)
where:
Base-Base interactions energy: -585.249
where: short stacking energy: -225.057
Base-Backbone interact. energy: -2.066
local terms energy: -275.676316
where:
bonds (distance) C4'-P energy: -71.834
bonds (distance) P-C4' energy: -52.550
flat angles C4'-P-C4' energy: -59.625
flat angles P-C4'-P energy: -37.089
tors. eta vs tors. theta energy: -54.579
Dist. restrs. and SS energy: 9.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 57
Temperature: 1.285714
Total energy: -766.579054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.579054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.656980 (E_RNA)
where:
Base-Base interactions energy: -536.763
where: short stacking energy: -210.179
Base-Backbone interact. energy: -0.061
local terms energy: -244.832852
where:
bonds (distance) C4'-P energy: -54.541
bonds (distance) P-C4' energy: -58.465
flat angles C4'-P-C4' energy: -53.404
flat angles P-C4'-P energy: -31.642
tors. eta vs tors. theta energy: -46.781
Dist. restrs. and SS energy: 15.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -677.054940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -677.054940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.041095 (E_RNA)
where:
Base-Base interactions energy: -486.424
where: short stacking energy: -174.449
Base-Backbone interact. energy: -0.194
local terms energy: -204.423228
where:
bonds (distance) C4'-P energy: -49.552
bonds (distance) P-C4' energy: -48.120
flat angles C4'-P-C4' energy: -32.970
flat angles P-C4'-P energy: -32.164
tors. eta vs tors. theta energy: -41.617
Dist. restrs. and SS energy: 13.986 (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: 5
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -1102.845944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.845944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.404528 (E_RNA)
where:
Base-Base interactions energy: -769.180
where: short stacking energy: -333.420
Base-Backbone interact. energy: -1.715
local terms energy: -341.509088
where:
bonds (distance) C4'-P energy: -63.909
bonds (distance) P-C4' energy: -70.086
flat angles C4'-P-C4' energy: -75.779
flat angles P-C4'-P energy: -46.338
tors. eta vs tors. theta energy: -85.396
Dist. restrs. and SS energy: 9.559 (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: 4
=====================================
Write number: 58
Temperature: 0.964286
Total energy: -1058.304939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.304939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.172133 (E_RNA)
where:
Base-Base interactions energy: -747.409
where: short stacking energy: -311.592
Base-Backbone interact. energy: -0.790
local terms energy: -314.972448
where:
bonds (distance) C4'-P energy: -63.135
bonds (distance) P-C4' energy: -63.329
flat angles C4'-P-C4' energy: -69.865
flat angles P-C4'-P energy: -40.803
tors. eta vs tors. theta energy: -77.841
Dist. restrs. and SS energy: 4.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 58
Temperature: 1.028571
Total energy: -993.125518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.125518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.802364 (E_RNA)
where:
Base-Base interactions energy: -690.886
where: short stacking energy: -289.294
Base-Backbone interact. energy: 0.968
local terms energy: -312.884192
where:
bonds (distance) C4'-P energy: -56.735
bonds (distance) P-C4' energy: -61.803
flat angles C4'-P-C4' energy: -54.930
flat angles P-C4'-P energy: -47.330
tors. eta vs tors. theta energy: -92.085
Dist. restrs. and SS energy: 9.677 (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: 2
=====================================
Write number: 58
Temperature: 1.092857
Total energy: -940.042629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.042629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.627266 (E_RNA)
where:
Base-Base interactions energy: -659.355
where: short stacking energy: -263.369
Base-Backbone interact. energy: 0.119
local terms energy: -288.415662
where:
bonds (distance) C4'-P energy: -64.872
bonds (distance) P-C4' energy: -53.481
flat angles C4'-P-C4' energy: -64.851
flat angles P-C4'-P energy: -35.931
tors. eta vs tors. theta energy: -69.281
Dist. restrs. and SS energy: 7.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 58
Temperature: 1.157143
Total energy: -905.234109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.234109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.001479 (E_RNA)
where:
Base-Base interactions energy: -633.158
where: short stacking energy: -244.658
Base-Backbone interact. energy: -1.274
local terms energy: -275.569786
where:
bonds (distance) C4'-P energy: -42.602
bonds (distance) P-C4' energy: -62.817
flat angles C4'-P-C4' energy: -61.798
flat angles P-C4'-P energy: -48.843
tors. eta vs tors. theta energy: -59.510
Dist. restrs. and SS energy: 4.767 (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: 3
=====================================
Write number: 58
Temperature: 1.221429
Total energy: -828.690560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.690560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.608625 (E_RNA)
where:
Base-Base interactions energy: -604.201
where: short stacking energy: -245.018
Base-Backbone interact. energy: 2.775
local terms energy: -243.182428
where:
bonds (distance) C4'-P energy: -44.498
bonds (distance) P-C4' energy: -46.439
flat angles C4'-P-C4' energy: -58.711
flat angles P-C4'-P energy: -35.940
tors. eta vs tors. theta energy: -57.593
Dist. restrs. and SS energy: 15.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 58
Temperature: 1.285714
Total energy: -783.222557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.222557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.749082 (E_RNA)
where:
Base-Base interactions energy: -553.538
where: short stacking energy: -202.351
Base-Backbone interact. energy: 1.952
local terms energy: -245.162694
where:
bonds (distance) C4'-P energy: -51.549
bonds (distance) P-C4' energy: -57.548
flat angles C4'-P-C4' energy: -59.619
flat angles P-C4'-P energy: -29.989
tors. eta vs tors. theta energy: -46.457
Dist. restrs. and SS energy: 13.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -678.075984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -678.075984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -698.707325 (E_RNA)
where:
Base-Base interactions energy: -458.731
where: short stacking energy: -183.954
Base-Backbone interact. energy: -2.382
local terms energy: -237.803496
where:
bonds (distance) C4'-P energy: -49.185
bonds (distance) P-C4' energy: -41.602
flat angles C4'-P-C4' energy: -67.849
flat angles P-C4'-P energy: -38.259
tors. eta vs tors. theta energy: -40.909
Dist. restrs. and SS energy: 20.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -1092.050479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.050479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.490449 (E_RNA)
where:
Base-Base interactions energy: -764.124
where: short stacking energy: -330.007
Base-Backbone interact. energy: -1.952
local terms energy: -335.414280
where:
bonds (distance) C4'-P energy: -61.604
bonds (distance) P-C4' energy: -63.773
flat angles C4'-P-C4' energy: -81.492
flat angles P-C4'-P energy: -45.776
tors. eta vs tors. theta energy: -82.769
Dist. restrs. and SS energy: 9.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 59
Temperature: 0.964286
Total energy: -1056.004178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.004178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.126031 (E_RNA)
where:
Base-Base interactions energy: -745.105
where: short stacking energy: -300.966
Base-Backbone interact. energy: -1.255
local terms energy: -313.765606
where:
bonds (distance) C4'-P energy: -69.829
bonds (distance) P-C4' energy: -63.606
flat angles C4'-P-C4' energy: -67.418
flat angles P-C4'-P energy: -36.919
tors. eta vs tors. theta energy: -75.994
Dist. restrs. and SS energy: 4.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 59
Temperature: 1.028571
Total energy: -962.847827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.847827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.623040 (E_RNA)
where:
Base-Base interactions energy: -668.627
where: short stacking energy: -278.636
Base-Backbone interact. energy: 1.039
local terms energy: -304.035092
where:
bonds (distance) C4'-P energy: -67.667
bonds (distance) P-C4' energy: -52.916
flat angles C4'-P-C4' energy: -59.419
flat angles P-C4'-P energy: -47.394
tors. eta vs tors. theta energy: -76.639
Dist. restrs. and SS energy: 8.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 59
Temperature: 1.092857
Total energy: -937.382882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.382882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.417541 (E_RNA)
where:
Base-Base interactions energy: -657.963
where: short stacking energy: -270.004
Base-Backbone interact. energy: -1.652
local terms energy: -284.802571
where:
bonds (distance) C4'-P energy: -62.572
bonds (distance) P-C4' energy: -53.960
flat angles C4'-P-C4' energy: -60.365
flat angles P-C4'-P energy: -40.450
tors. eta vs tors. theta energy: -67.455
Dist. restrs. and SS energy: 7.035 (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: 59
Temperature: 1.157143
Total energy: -909.333806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.333806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.885280 (E_RNA)
where:
Base-Base interactions energy: -629.001
where: short stacking energy: -250.613
Base-Backbone interact. energy: 4.244
local terms energy: -288.128469
where:
bonds (distance) C4'-P energy: -59.764
bonds (distance) P-C4' energy: -62.756
flat angles C4'-P-C4' energy: -64.824
flat angles P-C4'-P energy: -36.758
tors. eta vs tors. theta energy: -64.027
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: 6, replica: 6
=====================================
Write number: 59
Temperature: 1.221429
Total energy: -800.956753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.956753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.271806 (E_RNA)
where:
Base-Base interactions energy: -563.907
where: short stacking energy: -237.533
Base-Backbone interact. energy: -2.284
local terms energy: -249.080353
where:
bonds (distance) C4'-P energy: -46.972
bonds (distance) P-C4' energy: -47.355
flat angles C4'-P-C4' energy: -63.466
flat angles P-C4'-P energy: -38.130
tors. eta vs tors. theta energy: -53.158
Dist. restrs. and SS energy: 14.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 59
Temperature: 1.285714
Total energy: -810.243011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.243011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.852692 (E_RNA)
where:
Base-Base interactions energy: -590.429
where: short stacking energy: -235.712
Base-Backbone interact. energy: 1.794
local terms energy: -236.493189
where:
bonds (distance) C4'-P energy: -37.038
bonds (distance) P-C4' energy: -61.976
flat angles C4'-P-C4' energy: -49.724
flat angles P-C4'-P energy: -30.055
tors. eta vs tors. theta energy: -57.700
Dist. restrs. and SS energy: 13.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -667.844244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -667.844244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.700315 (E_RNA)
where:
Base-Base interactions energy: -450.537
where: short stacking energy: -172.541
Base-Backbone interact. energy: -1.265
local terms energy: -234.897557
where:
bonds (distance) C4'-P energy: -49.991
bonds (distance) P-C4' energy: -55.487
flat angles C4'-P-C4' energy: -55.146
flat angles P-C4'-P energy: -37.674
tors. eta vs tors. theta energy: -36.600
Dist. restrs. and SS energy: 18.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -1066.916122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.916122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.947316 (E_RNA)
where:
Base-Base interactions energy: -745.056
where: short stacking energy: -316.455
Base-Backbone interact. energy: -1.086
local terms energy: -328.805389
where:
bonds (distance) C4'-P energy: -54.457
bonds (distance) P-C4' energy: -73.121
flat angles C4'-P-C4' energy: -74.569
flat angles P-C4'-P energy: -43.383
tors. eta vs tors. theta energy: -83.275
Dist. restrs. and SS energy: 8.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 60
Temperature: 0.964286
Total energy: -1036.461879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.461879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.596525 (E_RNA)
where:
Base-Base interactions energy: -722.293
where: short stacking energy: -280.287
Base-Backbone interact. energy: -1.093
local terms energy: -317.210275
where:
bonds (distance) C4'-P energy: -70.338
bonds (distance) P-C4' energy: -65.860
flat angles C4'-P-C4' energy: -70.958
flat angles P-C4'-P energy: -39.902
tors. eta vs tors. theta energy: -70.152
Dist. restrs. and SS energy: 4.135 (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: 7
=====================================
Write number: 60
Temperature: 1.028571
Total energy: -979.118116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.118116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.978818 (E_RNA)
where:
Base-Base interactions energy: -681.767
where: short stacking energy: -278.069
Base-Backbone interact. energy: -1.093
local terms energy: -304.119123
where:
bonds (distance) C4'-P energy: -55.818
bonds (distance) P-C4' energy: -59.938
flat angles C4'-P-C4' energy: -73.068
flat angles P-C4'-P energy: -39.972
tors. eta vs tors. theta energy: -75.323
Dist. restrs. and SS energy: 7.861 (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: 2
=====================================
Write number: 60
Temperature: 1.092857
Total energy: -956.502951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.502951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.993232 (E_RNA)
where:
Base-Base interactions energy: -664.104
where: short stacking energy: -256.216
Base-Backbone interact. energy: -0.799
local terms energy: -299.090007
where:
bonds (distance) C4'-P energy: -58.595
bonds (distance) P-C4' energy: -53.381
flat angles C4'-P-C4' energy: -69.489
flat angles P-C4'-P energy: -47.324
tors. eta vs tors. theta energy: -70.301
Dist. restrs. and SS energy: 7.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 60
Temperature: 1.157143
Total energy: -936.415233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.415233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.448732 (E_RNA)
where:
Base-Base interactions energy: -635.812
where: short stacking energy: -266.230
Base-Backbone interact. energy: -0.902
local terms energy: -305.734589
where:
bonds (distance) C4'-P energy: -55.952
bonds (distance) P-C4' energy: -59.979
flat angles C4'-P-C4' energy: -73.798
flat angles P-C4'-P energy: -45.841
tors. eta vs tors. theta energy: -70.164
Dist. restrs. and SS energy: 6.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 60
Temperature: 1.221429
Total energy: -775.581368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.581368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.914284 (E_RNA)
where:
Base-Base interactions energy: -557.532
where: short stacking energy: -228.973
Base-Backbone interact. energy: 0.316
local terms energy: -232.697676
where:
bonds (distance) C4'-P energy: -57.429
bonds (distance) P-C4' energy: -46.019
flat angles C4'-P-C4' energy: -62.836
flat angles P-C4'-P energy: -21.114
tors. eta vs tors. theta energy: -45.299
Dist. restrs. and SS energy: 14.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 60
Temperature: 1.285714
Total energy: -839.890266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.890266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.168827 (E_RNA)
where:
Base-Base interactions energy: -583.812
where: short stacking energy: -217.282
Base-Backbone interact. energy: 2.490
local terms energy: -264.846804
where:
bonds (distance) C4'-P energy: -54.926
bonds (distance) P-C4' energy: -61.770
flat angles C4'-P-C4' energy: -51.013
flat angles P-C4'-P energy: -37.870
tors. eta vs tors. theta energy: -59.268
Dist. restrs. and SS energy: 6.279 (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: 1
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -669.505426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -669.505426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -692.617230 (E_RNA)
where:
Base-Base interactions energy: -467.138
where: short stacking energy: -197.146
Base-Backbone interact. energy: -0.364
local terms energy: -225.115248
where:
bonds (distance) C4'-P energy: -57.511
bonds (distance) P-C4' energy: -52.061
flat angles C4'-P-C4' energy: -43.454
flat angles P-C4'-P energy: -27.849
tors. eta vs tors. theta energy: -44.240
Dist. restrs. and SS energy: 23.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -1073.808013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.808013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.099567 (E_RNA)
where:
Base-Base interactions energy: -744.535
where: short stacking energy: -312.484
Base-Backbone interact. energy: -0.628
local terms energy: -337.936499
where:
bonds (distance) C4'-P energy: -54.707
bonds (distance) P-C4' energy: -69.512
flat angles C4'-P-C4' energy: -73.495
flat angles P-C4'-P energy: -51.581
tors. eta vs tors. theta energy: -88.641
Dist. restrs. and SS energy: 9.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 61
Temperature: 0.964286
Total energy: -1045.810976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.810976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.161447 (E_RNA)
where:
Base-Base interactions energy: -756.224
where: short stacking energy: -276.962
Base-Backbone interact. energy: 1.068
local terms energy: -294.005642
where:
bonds (distance) C4'-P energy: -69.148
bonds (distance) P-C4' energy: -58.050
flat angles C4'-P-C4' energy: -69.296
flat angles P-C4'-P energy: -40.458
tors. eta vs tors. theta energy: -57.053
Dist. restrs. and SS energy: 3.350 (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: 61
Temperature: 1.028571
Total energy: -997.460473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.460473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.577235 (E_RNA)
where:
Base-Base interactions energy: -694.142
where: short stacking energy: -283.526
Base-Backbone interact. energy: -1.123
local terms energy: -313.312330
where:
bonds (distance) C4'-P energy: -69.603
bonds (distance) P-C4' energy: -66.290
flat angles C4'-P-C4' energy: -66.248
flat angles P-C4'-P energy: -38.599
tors. eta vs tors. theta energy: -72.572
Dist. restrs. and SS energy: 11.117 (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: 2
=====================================
Write number: 61
Temperature: 1.092857
Total energy: -976.373885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.373885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.054334 (E_RNA)
where:
Base-Base interactions energy: -676.705
where: short stacking energy: -268.393
Base-Backbone interact. energy: -0.415
local terms energy: -305.933957
where:
bonds (distance) C4'-P energy: -57.629
bonds (distance) P-C4' energy: -60.853
flat angles C4'-P-C4' energy: -70.924
flat angles P-C4'-P energy: -47.502
tors. eta vs tors. theta energy: -69.026
Dist. restrs. and SS energy: 6.680 (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: 8
=====================================
Write number: 61
Temperature: 1.157143
Total energy: -911.147011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.147011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.707255 (E_RNA)
where:
Base-Base interactions energy: -611.822
where: short stacking energy: -222.784
Base-Backbone interact. energy: 2.640
local terms energy: -307.525517
where:
bonds (distance) C4'-P energy: -60.127
bonds (distance) P-C4' energy: -74.446
flat angles C4'-P-C4' energy: -66.915
flat angles P-C4'-P energy: -46.182
tors. eta vs tors. theta energy: -59.855
Dist. restrs. and SS energy: 5.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 61
Temperature: 1.221429
Total energy: -836.345684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.345684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.532125 (E_RNA)
where:
Base-Base interactions energy: -612.615
where: short stacking energy: -233.971
Base-Backbone interact. energy: 3.777
local terms energy: -233.693879
where:
bonds (distance) C4'-P energy: -37.883
bonds (distance) P-C4' energy: -49.400
flat angles C4'-P-C4' energy: -66.559
flat angles P-C4'-P energy: -21.216
tors. eta vs tors. theta energy: -58.635
Dist. restrs. and SS energy: 6.186 (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: 61
Temperature: 1.285714
Total energy: -784.449665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.449665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.709142 (E_RNA)
where:
Base-Base interactions energy: -567.282
where: short stacking energy: -216.267
Base-Backbone interact. energy: 6.270
local terms energy: -240.697290
where:
bonds (distance) C4'-P energy: -45.979
bonds (distance) P-C4' energy: -62.300
flat angles C4'-P-C4' energy: -55.415
flat angles P-C4'-P energy: -30.348
tors. eta vs tors. theta energy: -46.656
Dist. restrs. and SS energy: 17.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -656.059378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -656.059378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.182195 (E_RNA)
where:
Base-Base interactions energy: -447.487
where: short stacking energy: -180.278
Base-Backbone interact. energy: -1.200
local terms energy: -233.495097
where:
bonds (distance) C4'-P energy: -44.732
bonds (distance) P-C4' energy: -57.491
flat angles C4'-P-C4' energy: -61.082
flat angles P-C4'-P energy: -27.407
tors. eta vs tors. theta energy: -42.782
Dist. restrs. and SS energy: 26.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -1126.796278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.796278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.971710 (E_RNA)
where:
Base-Base interactions energy: -781.482
where: short stacking energy: -342.422
Base-Backbone interact. energy: -0.344
local terms energy: -354.145591
where:
bonds (distance) C4'-P energy: -71.907
bonds (distance) P-C4' energy: -67.842
flat angles C4'-P-C4' energy: -73.212
flat angles P-C4'-P energy: -44.217
tors. eta vs tors. theta energy: -96.968
Dist. restrs. and SS energy: 9.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 62
Temperature: 0.964286
Total energy: -1022.322656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.322656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.047038 (E_RNA)
where:
Base-Base interactions energy: -737.178
where: short stacking energy: -281.295
Base-Backbone interact. energy: -0.684
local terms energy: -287.184845
where:
bonds (distance) C4'-P energy: -57.684
bonds (distance) P-C4' energy: -59.462
flat angles C4'-P-C4' energy: -61.525
flat angles P-C4'-P energy: -43.488
tors. eta vs tors. theta energy: -65.026
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: 3, replica: 2
=====================================
Write number: 62
Temperature: 1.028571
Total energy: -1017.341037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.341037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.941518 (E_RNA)
where:
Base-Base interactions energy: -704.492
where: short stacking energy: -305.368
Base-Backbone interact. energy: -0.962
local terms energy: -316.487901
where:
bonds (distance) C4'-P energy: -59.271
bonds (distance) P-C4' energy: -70.693
flat angles C4'-P-C4' energy: -65.160
flat angles P-C4'-P energy: -33.854
tors. eta vs tors. theta energy: -87.511
Dist. restrs. and SS energy: 4.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 62
Temperature: 1.092857
Total energy: -965.065161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.065161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.773459 (E_RNA)
where:
Base-Base interactions energy: -683.108
where: short stacking energy: -268.324
Base-Backbone interact. energy: -1.104
local terms energy: -294.560644
where:
bonds (distance) C4'-P energy: -58.043
bonds (distance) P-C4' energy: -64.797
flat angles C4'-P-C4' energy: -66.706
flat angles P-C4'-P energy: -37.843
tors. eta vs tors. theta energy: -67.172
Dist. restrs. and SS energy: 13.708 (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: 8
=====================================
Write number: 62
Temperature: 1.157143
Total energy: -900.464264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.464264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.394058 (E_RNA)
where:
Base-Base interactions energy: -603.035
where: short stacking energy: -224.632
Base-Backbone interact. energy: 0.049
local terms energy: -304.407955
where:
bonds (distance) C4'-P energy: -69.453
bonds (distance) P-C4' energy: -55.676
flat angles C4'-P-C4' energy: -63.292
flat angles P-C4'-P energy: -50.084
tors. eta vs tors. theta energy: -65.904
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: 6, replica: 3
=====================================
Write number: 62
Temperature: 1.221429
Total energy: -869.628889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.628889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.448885 (E_RNA)
where:
Base-Base interactions energy: -606.916
where: short stacking energy: -242.256
Base-Backbone interact. energy: -2.239
local terms energy: -270.293781
where:
bonds (distance) C4'-P energy: -60.196
bonds (distance) P-C4' energy: -50.008
flat angles C4'-P-C4' energy: -56.379
flat angles P-C4'-P energy: -40.127
tors. eta vs tors. theta energy: -63.584
Dist. restrs. and SS energy: 9.820 (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: 6
=====================================
Write number: 62
Temperature: 1.285714
Total energy: -786.310016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.310016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.959745 (E_RNA)
where:
Base-Base interactions energy: -570.391
where: short stacking energy: -229.777
Base-Backbone interact. energy: 0.382
local terms energy: -222.950548
where:
bonds (distance) C4'-P energy: -54.263
bonds (distance) P-C4' energy: -26.629
flat angles C4'-P-C4' energy: -64.803
flat angles P-C4'-P energy: -35.058
tors. eta vs tors. theta energy: -42.197
Dist. restrs. and SS energy: 6.650 (S_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: 1.350000
Total energy: -664.685682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -664.685682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -690.098453 (E_RNA)
where:
Base-Base interactions energy: -444.344
where: short stacking energy: -188.052
Base-Backbone interact. energy: 0.208
local terms energy: -245.962279
where:
bonds (distance) C4'-P energy: -46.250
bonds (distance) P-C4' energy: -59.983
flat angles C4'-P-C4' energy: -57.623
flat angles P-C4'-P energy: -35.125
tors. eta vs tors. theta energy: -46.982
Dist. restrs. and SS energy: 25.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -1108.387524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.387524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.553554 (E_RNA)
where:
Base-Base interactions energy: -769.306
where: short stacking energy: -328.019
Base-Backbone interact. energy: -1.451
local terms energy: -346.796619
where:
bonds (distance) C4'-P energy: -70.816
bonds (distance) P-C4' energy: -62.959
flat angles C4'-P-C4' energy: -78.709
flat angles P-C4'-P energy: -41.965
tors. eta vs tors. theta energy: -92.348
Dist. restrs. and SS energy: 9.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 63
Temperature: 0.964286
Total energy: -1030.082182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.082182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.789752 (E_RNA)
where:
Base-Base interactions energy: -719.030
where: short stacking energy: -279.025
Base-Backbone interact. energy: 0.457
local terms energy: -315.216684
where:
bonds (distance) C4'-P energy: -74.012
bonds (distance) P-C4' energy: -73.414
flat angles C4'-P-C4' energy: -60.692
flat angles P-C4'-P energy: -37.729
tors. eta vs tors. theta energy: -69.369
Dist. restrs. and SS energy: 3.708 (S_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: 63
Temperature: 1.028571
Total energy: -1035.786705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.786705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.303705 (E_RNA)
where:
Base-Base interactions energy: -718.756
where: short stacking energy: -302.114
Base-Backbone interact. energy: -0.688
local terms energy: -321.860140
where:
bonds (distance) C4'-P energy: -71.390
bonds (distance) P-C4' energy: -57.439
flat angles C4'-P-C4' energy: -69.126
flat angles P-C4'-P energy: -40.822
tors. eta vs tors. theta energy: -83.084
Dist. restrs. and SS energy: 5.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 63
Temperature: 1.092857
Total energy: -929.411777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.411777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.320198 (E_RNA)
where:
Base-Base interactions energy: -661.263
where: short stacking energy: -260.348
Base-Backbone interact. energy: -0.874
local terms energy: -277.183015
where:
bonds (distance) C4'-P energy: -55.312
bonds (distance) P-C4' energy: -60.192
flat angles C4'-P-C4' energy: -58.985
flat angles P-C4'-P energy: -41.982
tors. eta vs tors. theta energy: -60.713
Dist. restrs. and SS energy: 9.908 (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: 8
=====================================
Write number: 63
Temperature: 1.157143
Total energy: -896.027157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.027157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.840981 (E_RNA)
where:
Base-Base interactions energy: -626.678
where: short stacking energy: -259.921
Base-Backbone interact. energy: 2.745
local terms energy: -277.908145
where:
bonds (distance) C4'-P energy: -63.614
bonds (distance) P-C4' energy: -54.075
flat angles C4'-P-C4' energy: -64.308
flat angles P-C4'-P energy: -37.118
tors. eta vs tors. theta energy: -58.794
Dist. restrs. and SS energy: 5.814 (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: 3
=====================================
Write number: 63
Temperature: 1.221429
Total energy: -859.631486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.631486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.850117 (E_RNA)
where:
Base-Base interactions energy: -605.598
where: short stacking energy: -221.573
Base-Backbone interact. energy: 2.028
local terms energy: -259.279419
where:
bonds (distance) C4'-P energy: -44.802
bonds (distance) P-C4' energy: -61.032
flat angles C4'-P-C4' energy: -51.498
flat angles P-C4'-P energy: -49.678
tors. eta vs tors. theta energy: -52.269
Dist. restrs. and SS energy: 3.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 63
Temperature: 1.285714
Total energy: -806.678543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.678543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.624197 (E_RNA)
where:
Base-Base interactions energy: -549.206
where: short stacking energy: -206.436
Base-Backbone interact. energy: -2.879
local terms energy: -270.539172
where:
bonds (distance) C4'-P energy: -57.818
bonds (distance) P-C4' energy: -62.629
flat angles C4'-P-C4' energy: -59.861
flat angles P-C4'-P energy: -38.635
tors. eta vs tors. theta energy: -51.597
Dist. restrs. and SS energy: 15.946 (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: 63
Temperature: 1.350000
Total energy: -670.570945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -670.570945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -687.816979 (E_RNA)
where:
Base-Base interactions energy: -473.160
where: short stacking energy: -203.908
Base-Backbone interact. energy: -0.568
local terms energy: -214.088968
where:
bonds (distance) C4'-P energy: -52.073
bonds (distance) P-C4' energy: -35.387
flat angles C4'-P-C4' energy: -56.603
flat angles P-C4'-P energy: -30.136
tors. eta vs tors. theta energy: -39.891
Dist. restrs. and SS energy: 17.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -1098.193601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.193601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.245478 (E_RNA)
where:
Base-Base interactions energy: -756.481
where: short stacking energy: -345.459
Base-Backbone interact. energy: -1.052
local terms energy: -350.712353
where:
bonds (distance) C4'-P energy: -63.072
bonds (distance) P-C4' energy: -71.359
flat angles C4'-P-C4' energy: -74.657
flat angles P-C4'-P energy: -40.845
tors. eta vs tors. theta energy: -100.779
Dist. restrs. and SS energy: 10.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 64
Temperature: 0.964286
Total energy: -1055.150115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.150115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.999973 (E_RNA)
where:
Base-Base interactions energy: -740.808
where: short stacking energy: -303.292
Base-Backbone interact. energy: -0.719
local terms energy: -317.472305
where:
bonds (distance) C4'-P energy: -65.063
bonds (distance) P-C4' energy: -64.359
flat angles C4'-P-C4' energy: -64.765
flat angles P-C4'-P energy: -49.149
tors. eta vs tors. theta energy: -74.137
Dist. restrs. and SS energy: 3.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 64
Temperature: 1.028571
Total energy: -1030.713637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.713637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.590966 (E_RNA)
where:
Base-Base interactions energy: -709.003
where: short stacking energy: -320.304
Base-Backbone interact. energy: -2.378
local terms energy: -325.296645
where:
bonds (distance) C4'-P energy: -62.924
bonds (distance) P-C4' energy: -65.901
flat angles C4'-P-C4' energy: -67.189
flat angles P-C4'-P energy: -46.119
tors. eta vs tors. theta energy: -83.164
Dist. restrs. and SS energy: 5.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 64
Temperature: 1.092857
Total energy: -928.845092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.845092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.714355 (E_RNA)
where:
Base-Base interactions energy: -643.484
where: short stacking energy: -259.338
Base-Backbone interact. energy: 0.368
local terms energy: -294.598703
where:
bonds (distance) C4'-P energy: -63.603
bonds (distance) P-C4' energy: -61.241
flat angles C4'-P-C4' energy: -69.656
flat angles P-C4'-P energy: -30.078
tors. eta vs tors. theta energy: -70.020
Dist. restrs. and SS energy: 8.869 (S_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: 1.157143
Total energy: -916.063432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.063432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.537789 (E_RNA)
where:
Base-Base interactions energy: -649.525
where: short stacking energy: -254.410
Base-Backbone interact. energy: -1.818
local terms energy: -272.194811
where:
bonds (distance) C4'-P energy: -56.286
bonds (distance) P-C4' energy: -60.515
flat angles C4'-P-C4' energy: -59.705
flat angles P-C4'-P energy: -32.586
tors. eta vs tors. theta energy: -63.103
Dist. restrs. and SS energy: 7.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 64
Temperature: 1.221429
Total energy: -858.515575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.515575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.833011 (E_RNA)
where:
Base-Base interactions energy: -595.048
where: short stacking energy: -231.177
Base-Backbone interact. energy: -0.054
local terms energy: -269.731625
where:
bonds (distance) C4'-P energy: -48.685
bonds (distance) P-C4' energy: -68.948
flat angles C4'-P-C4' energy: -58.511
flat angles P-C4'-P energy: -39.026
tors. eta vs tors. theta energy: -54.562
Dist. restrs. and SS energy: 6.317 (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: 6
=====================================
Write number: 64
Temperature: 1.285714
Total energy: -818.304204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.304204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.051220 (E_RNA)
where:
Base-Base interactions energy: -586.833
where: short stacking energy: -237.940
Base-Backbone interact. energy: 0.281
local terms energy: -245.498552
where:
bonds (distance) C4'-P energy: -44.832
bonds (distance) P-C4' energy: -51.068
flat angles C4'-P-C4' energy: -58.675
flat angles P-C4'-P energy: -37.134
tors. eta vs tors. theta energy: -53.789
Dist. restrs. and SS energy: 13.747 (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: 1
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -691.185735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.185735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -713.844017 (E_RNA)
where:
Base-Base interactions energy: -479.300
where: short stacking energy: -196.508
Base-Backbone interact. energy: 0.768
local terms energy: -235.311774
where:
bonds (distance) C4'-P energy: -55.946
bonds (distance) P-C4' energy: -45.624
flat angles C4'-P-C4' energy: -47.173
flat angles P-C4'-P energy: -41.660
tors. eta vs tors. theta energy: -44.909
Dist. restrs. and SS energy: 22.658 (S_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: 65
Temperature: 0.900000
Total energy: -1124.858653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.858653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.469515 (E_RNA)
where:
Base-Base interactions energy: -781.796
where: short stacking energy: -334.610
Base-Backbone interact. energy: -0.958
local terms energy: -348.715347
where:
bonds (distance) C4'-P energy: -62.694
bonds (distance) P-C4' energy: -72.859
flat angles C4'-P-C4' energy: -71.999
flat angles P-C4'-P energy: -43.181
tors. eta vs tors. theta energy: -97.983
Dist. restrs. and SS energy: 6.611 (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: 4
=====================================
Write number: 65
Temperature: 0.964286
Total energy: -1063.136959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.136959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.947598 (E_RNA)
where:
Base-Base interactions energy: -744.589
where: short stacking energy: -298.152
Base-Backbone interact. energy: -0.574
local terms energy: -322.784974
where:
bonds (distance) C4'-P energy: -62.798
bonds (distance) P-C4' energy: -61.705
flat angles C4'-P-C4' energy: -68.430
flat angles P-C4'-P energy: -53.960
tors. eta vs tors. theta energy: -75.892
Dist. restrs. and SS energy: 4.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 65
Temperature: 1.028571
Total energy: -1054.494456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.494456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.004363 (E_RNA)
where:
Base-Base interactions energy: -739.288
where: short stacking energy: -321.103
Base-Backbone interact. energy: 0.707
local terms energy: -320.423689
where:
bonds (distance) C4'-P energy: -63.804
bonds (distance) P-C4' energy: -55.863
flat angles C4'-P-C4' energy: -71.307
flat angles P-C4'-P energy: -45.467
tors. eta vs tors. theta energy: -83.983
Dist. restrs. and SS energy: 4.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 65
Temperature: 1.092857
Total energy: -943.502271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.502271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.361746 (E_RNA)
where:
Base-Base interactions energy: -690.744
where: short stacking energy: -269.388
Base-Backbone interact. energy: -0.945
local terms energy: -258.672685
where:
bonds (distance) C4'-P energy: -58.408
bonds (distance) P-C4' energy: -44.864
flat angles C4'-P-C4' energy: -63.120
flat angles P-C4'-P energy: -33.288
tors. eta vs tors. theta energy: -58.992
Dist. restrs. and SS energy: 6.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 65
Temperature: 1.157143
Total energy: -919.310674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.310674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.196861 (E_RNA)
where:
Base-Base interactions energy: -639.673
where: short stacking energy: -240.547
Base-Backbone interact. energy: -0.056
local terms energy: -285.468084
where:
bonds (distance) C4'-P energy: -71.241
bonds (distance) P-C4' energy: -54.748
flat angles C4'-P-C4' energy: -49.382
flat angles P-C4'-P energy: -45.276
tors. eta vs tors. theta energy: -64.821
Dist. restrs. and SS energy: 5.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 65
Temperature: 1.221429
Total energy: -884.033824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.033824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.708767 (E_RNA)
where:
Base-Base interactions energy: -640.543
where: short stacking energy: -240.258
Base-Backbone interact. energy: 0.460
local terms energy: -255.626180
where:
bonds (distance) C4'-P energy: -56.148
bonds (distance) P-C4' energy: -52.818
flat angles C4'-P-C4' energy: -54.560
flat angles P-C4'-P energy: -35.959
tors. eta vs tors. theta energy: -56.141
Dist. restrs. and SS energy: 11.675 (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: 6
=====================================
Write number: 65
Temperature: 1.285714
Total energy: -806.706990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.706990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.693900 (E_RNA)
where:
Base-Base interactions energy: -584.282
where: short stacking energy: -212.371
Base-Backbone interact. energy: -2.773
local terms energy: -229.639182
where:
bonds (distance) C4'-P energy: -41.659
bonds (distance) P-C4' energy: -54.538
flat angles C4'-P-C4' energy: -42.737
flat angles P-C4'-P energy: -45.193
tors. eta vs tors. theta energy: -45.513
Dist. restrs. and SS energy: 9.987 (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: 1
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -638.017345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -638.017345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -655.176558 (E_RNA)
where:
Base-Base interactions energy: -466.808
where: short stacking energy: -182.545
Base-Backbone interact. energy: 1.411
local terms energy: -189.779735
where:
bonds (distance) C4'-P energy: -49.711
bonds (distance) P-C4' energy: -38.851
flat angles C4'-P-C4' energy: -46.395
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -34.399
Dist. restrs. and SS energy: 17.159 (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: 5
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -1114.403666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.403666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.104498 (E_RNA)
where:
Base-Base interactions energy: -767.177
where: short stacking energy: -333.555
Base-Backbone interact. energy: -0.609
local terms energy: -355.318464
where:
bonds (distance) C4'-P energy: -65.395
bonds (distance) P-C4' energy: -67.738
flat angles C4'-P-C4' energy: -76.044
flat angles P-C4'-P energy: -50.239
tors. eta vs tors. theta energy: -95.902
Dist. restrs. and SS energy: 8.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 66
Temperature: 0.964286
Total energy: -1072.979400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.979400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.611489 (E_RNA)
where:
Base-Base interactions energy: -738.967
where: short stacking energy: -297.469
Base-Backbone interact. energy: -0.787
local terms energy: -337.857709
where:
bonds (distance) C4'-P energy: -59.730
bonds (distance) P-C4' energy: -75.855
flat angles C4'-P-C4' energy: -71.760
flat angles P-C4'-P energy: -53.132
tors. eta vs tors. theta energy: -77.380
Dist. restrs. and SS energy: 4.632 (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: 2
=====================================
Write number: 66
Temperature: 1.028571
Total energy: -1031.467442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.467442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.062928 (E_RNA)
where:
Base-Base interactions energy: -715.718
where: short stacking energy: -301.417
Base-Backbone interact. energy: -2.303
local terms energy: -318.042525
where:
bonds (distance) C4'-P energy: -56.165
bonds (distance) P-C4' energy: -62.305
flat angles C4'-P-C4' energy: -66.322
flat angles P-C4'-P energy: -42.339
tors. eta vs tors. theta energy: -90.911
Dist. restrs. and SS energy: 4.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 66
Temperature: 1.092857
Total energy: -958.404937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.404937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.303464 (E_RNA)
where:
Base-Base interactions energy: -665.386
where: short stacking energy: -264.039
Base-Backbone interact. energy: -2.383
local terms energy: -296.535387
where:
bonds (distance) C4'-P energy: -63.864
bonds (distance) P-C4' energy: -59.927
flat angles C4'-P-C4' energy: -64.379
flat angles P-C4'-P energy: -41.510
tors. eta vs tors. theta energy: -66.855
Dist. restrs. and SS energy: 5.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 66
Temperature: 1.157143
Total energy: -875.456849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.456849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.900170 (E_RNA)
where:
Base-Base interactions energy: -602.432
where: short stacking energy: -225.827
Base-Backbone interact. energy: -1.076
local terms energy: -277.391998
where:
bonds (distance) C4'-P energy: -67.055
bonds (distance) P-C4' energy: -68.085
flat angles C4'-P-C4' energy: -55.324
flat angles P-C4'-P energy: -31.982
tors. eta vs tors. theta energy: -54.946
Dist. restrs. and SS energy: 5.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 66
Temperature: 1.221429
Total energy: -890.668998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.668998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.973592 (E_RNA)
where:
Base-Base interactions energy: -636.865
where: short stacking energy: -247.699
Base-Backbone interact. energy: -1.362
local terms energy: -258.746477
where:
bonds (distance) C4'-P energy: -56.686
bonds (distance) P-C4' energy: -42.552
flat angles C4'-P-C4' energy: -58.213
flat angles P-C4'-P energy: -35.803
tors. eta vs tors. theta energy: -65.492
Dist. restrs. and SS energy: 6.305 (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: 66
Temperature: 1.285714
Total energy: -801.315105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.315105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.032687 (E_RNA)
where:
Base-Base interactions energy: -562.565
where: short stacking energy: -231.208
Base-Backbone interact. energy: -2.340
local terms energy: -253.127965
where:
bonds (distance) C4'-P energy: -48.532
bonds (distance) P-C4' energy: -56.348
flat angles C4'-P-C4' energy: -56.615
flat angles P-C4'-P energy: -40.441
tors. eta vs tors. theta energy: -51.192
Dist. restrs. and SS energy: 16.718 (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: 1
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -680.665379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -680.665379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.408881 (E_RNA)
where:
Base-Base interactions energy: -467.852
where: short stacking energy: -201.944
Base-Backbone interact. energy: 1.215
local terms energy: -235.772690
where:
bonds (distance) C4'-P energy: -51.219
bonds (distance) P-C4' energy: -50.105
flat angles C4'-P-C4' energy: -50.430
flat angles P-C4'-P energy: -44.698
tors. eta vs tors. theta energy: -39.322
Dist. restrs. and SS energy: 21.744 (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: 5
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -1116.224476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.224476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.266711 (E_RNA)
where:
Base-Base interactions energy: -766.101
where: short stacking energy: -350.831
Base-Backbone interact. energy: -1.768
local terms energy: -359.397669
where:
bonds (distance) C4'-P energy: -68.043
bonds (distance) P-C4' energy: -67.553
flat angles C4'-P-C4' energy: -77.920
flat angles P-C4'-P energy: -52.254
tors. eta vs tors. theta energy: -93.628
Dist. restrs. and SS energy: 11.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 67
Temperature: 0.964286
Total energy: -1086.524581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.524581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.987492 (E_RNA)
where:
Base-Base interactions energy: -755.126
where: short stacking energy: -321.097
Base-Backbone interact. energy: -1.244
local terms energy: -335.617658
where:
bonds (distance) C4'-P energy: -60.167
bonds (distance) P-C4' energy: -63.594
flat angles C4'-P-C4' energy: -67.299
flat angles P-C4'-P energy: -48.817
tors. eta vs tors. theta energy: -95.740
Dist. restrs. and SS energy: 5.463 (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: 4
=====================================
Write number: 67
Temperature: 1.028571
Total energy: -1020.706063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.706063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.323702 (E_RNA)
where:
Base-Base interactions energy: -738.891
where: short stacking energy: -298.525
Base-Backbone interact. energy: -0.498
local terms energy: -291.935167
where:
bonds (distance) C4'-P energy: -51.579
bonds (distance) P-C4' energy: -61.648
flat angles C4'-P-C4' energy: -61.196
flat angles P-C4'-P energy: -47.182
tors. eta vs tors. theta energy: -70.329
Dist. restrs. and SS energy: 10.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 67
Temperature: 1.092857
Total energy: -980.289953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.289953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.267750 (E_RNA)
where:
Base-Base interactions energy: -675.768
where: short stacking energy: -260.257
Base-Backbone interact. energy: 0.470
local terms energy: -312.970053
where:
bonds (distance) C4'-P energy: -59.087
bonds (distance) P-C4' energy: -78.006
flat angles C4'-P-C4' energy: -63.187
flat angles P-C4'-P energy: -43.434
tors. eta vs tors. theta energy: -69.257
Dist. restrs. and SS energy: 7.978 (S_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: 1.157143
Total energy: -896.736337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.736337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.394923 (E_RNA)
where:
Base-Base interactions energy: -617.787
where: short stacking energy: -262.066
Base-Backbone interact. energy: -1.944
local terms energy: -289.664292
where:
bonds (distance) C4'-P energy: -40.375
bonds (distance) P-C4' energy: -64.637
flat angles C4'-P-C4' energy: -74.730
flat angles P-C4'-P energy: -47.415
tors. eta vs tors. theta energy: -62.506
Dist. restrs. and SS energy: 12.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 67
Temperature: 1.221429
Total energy: -863.312625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.312625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.902159 (E_RNA)
where:
Base-Base interactions energy: -596.508
where: short stacking energy: -234.768
Base-Backbone interact. energy: 2.659
local terms energy: -276.053881
where:
bonds (distance) C4'-P energy: -44.625
bonds (distance) P-C4' energy: -61.825
flat angles C4'-P-C4' energy: -72.279
flat angles P-C4'-P energy: -40.448
tors. eta vs tors. theta energy: -56.876
Dist. restrs. and SS energy: 6.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 67
Temperature: 1.285714
Total energy: -826.436077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.436077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.742330 (E_RNA)
where:
Base-Base interactions energy: -595.563
where: short stacking energy: -217.754
Base-Backbone interact. energy: 1.114
local terms energy: -242.293105
where:
bonds (distance) C4'-P energy: -50.736
bonds (distance) P-C4' energy: -46.079
flat angles C4'-P-C4' energy: -57.846
flat angles P-C4'-P energy: -35.790
tors. eta vs tors. theta energy: -51.842
Dist. restrs. and SS energy: 10.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -695.887492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.887492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.001222 (E_RNA)
where:
Base-Base interactions energy: -496.509
where: short stacking energy: -220.928
Base-Backbone interact. energy: 2.027
local terms energy: -228.071670
where:
bonds (distance) C4'-P energy: -33.068
bonds (distance) P-C4' energy: -54.658
flat angles C4'-P-C4' energy: -45.255
flat angles P-C4'-P energy: -37.276
tors. eta vs tors. theta energy: -57.814
Dist. restrs. and SS energy: 26.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -1122.356620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.356620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.463502 (E_RNA)
where:
Base-Base interactions energy: -784.096
where: short stacking energy: -357.337
Base-Backbone interact. energy: -0.883
local terms energy: -346.484962
where:
bonds (distance) C4'-P energy: -65.622
bonds (distance) P-C4' energy: -61.537
flat angles C4'-P-C4' energy: -76.683
flat angles P-C4'-P energy: -43.428
tors. eta vs tors. theta energy: -99.215
Dist. restrs. and SS energy: 9.107 (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: 2
=====================================
Write number: 68
Temperature: 0.964286
Total energy: -1054.687814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.687814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.171634 (E_RNA)
where:
Base-Base interactions energy: -728.308
where: short stacking energy: -308.501
Base-Backbone interact. energy: -0.322
local terms energy: -331.541674
where:
bonds (distance) C4'-P energy: -69.595
bonds (distance) P-C4' energy: -67.653
flat angles C4'-P-C4' energy: -72.583
flat angles P-C4'-P energy: -36.315
tors. eta vs tors. theta energy: -85.396
Dist. restrs. and SS energy: 5.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 68
Temperature: 1.028571
Total energy: -1026.483688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.483688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.109726 (E_RNA)
where:
Base-Base interactions energy: -725.647
where: short stacking energy: -303.044
Base-Backbone interact. energy: 0.390
local terms energy: -309.852540
where:
bonds (distance) C4'-P energy: -55.563
bonds (distance) P-C4' energy: -59.561
flat angles C4'-P-C4' energy: -63.220
flat angles P-C4'-P energy: -48.147
tors. eta vs tors. theta energy: -83.361
Dist. restrs. and SS energy: 8.626 (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: 7
=====================================
Write number: 68
Temperature: 1.092857
Total energy: -983.234625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.234625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.315049 (E_RNA)
where:
Base-Base interactions energy: -697.294
where: short stacking energy: -284.584
Base-Backbone interact. energy: 1.288
local terms energy: -297.308789
where:
bonds (distance) C4'-P energy: -61.413
bonds (distance) P-C4' energy: -56.569
flat angles C4'-P-C4' energy: -65.140
flat angles P-C4'-P energy: -44.228
tors. eta vs tors. theta energy: -69.959
Dist. restrs. and SS energy: 10.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 68
Temperature: 1.157143
Total energy: -864.913066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.913066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.619945 (E_RNA)
where:
Base-Base interactions energy: -603.996
where: short stacking energy: -248.292
Base-Backbone interact. energy: 0.107
local terms energy: -269.730899
where:
bonds (distance) C4'-P energy: -46.290
bonds (distance) P-C4' energy: -64.823
flat angles C4'-P-C4' energy: -59.960
flat angles P-C4'-P energy: -42.474
tors. eta vs tors. theta energy: -56.184
Dist. restrs. and SS energy: 8.707 (S_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: 68
Temperature: 1.221429
Total energy: -869.814362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.814362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.643626 (E_RNA)
where:
Base-Base interactions energy: -625.061
where: short stacking energy: -231.048
Base-Backbone interact. energy: 0.066
local terms energy: -247.647910
where:
bonds (distance) C4'-P energy: -51.202
bonds (distance) P-C4' energy: -42.507
flat angles C4'-P-C4' energy: -54.774
flat angles P-C4'-P energy: -38.808
tors. eta vs tors. theta energy: -60.358
Dist. restrs. and SS energy: 2.829 (S_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: 68
Temperature: 1.285714
Total energy: -794.436184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.436184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.333305 (E_RNA)
where:
Base-Base interactions energy: -559.676
where: short stacking energy: -205.953
Base-Backbone interact. energy: -1.688
local terms energy: -242.969194
where:
bonds (distance) C4'-P energy: -57.880
bonds (distance) P-C4' energy: -59.586
flat angles C4'-P-C4' energy: -42.566
flat angles P-C4'-P energy: -33.071
tors. eta vs tors. theta energy: -49.867
Dist. restrs. and SS energy: 9.897 (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: 1
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -739.129634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -739.129634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.734057 (E_RNA)
where:
Base-Base interactions energy: -528.836
where: short stacking energy: -229.221
Base-Backbone interact. energy: 2.695
local terms energy: -235.829057
where:
bonds (distance) C4'-P energy: -44.646
bonds (distance) P-C4' energy: -62.289
flat angles C4'-P-C4' energy: -52.912
flat angles P-C4'-P energy: -25.830
tors. eta vs tors. theta energy: -50.151
Dist. restrs. and SS energy: 21.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -1088.920970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.920970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.718404 (E_RNA)
where:
Base-Base interactions energy: -752.690
where: short stacking energy: -336.257
Base-Backbone interact. energy: -2.210
local terms energy: -346.818566
where:
bonds (distance) C4'-P energy: -67.621
bonds (distance) P-C4' energy: -64.180
flat angles C4'-P-C4' energy: -81.425
flat angles P-C4'-P energy: -36.793
tors. eta vs tors. theta energy: -96.800
Dist. restrs. and SS energy: 12.797 (S_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: 69
Temperature: 0.964286
Total energy: -1042.390907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.390907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.407917 (E_RNA)
where:
Base-Base interactions energy: -725.401
where: short stacking energy: -294.599
Base-Backbone interact. energy: -1.352
local terms energy: -321.654772
where:
bonds (distance) C4'-P energy: -65.078
bonds (distance) P-C4' energy: -69.731
flat angles C4'-P-C4' energy: -63.641
flat angles P-C4'-P energy: -45.397
tors. eta vs tors. theta energy: -77.808
Dist. restrs. and SS energy: 6.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 69
Temperature: 1.028571
Total energy: -1003.843863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.843863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.660554 (E_RNA)
where:
Base-Base interactions energy: -705.864
where: short stacking energy: -290.106
Base-Backbone interact. energy: -1.401
local terms energy: -303.395856
where:
bonds (distance) C4'-P energy: -55.418
bonds (distance) P-C4' energy: -68.762
flat angles C4'-P-C4' energy: -65.779
flat angles P-C4'-P energy: -48.803
tors. eta vs tors. theta energy: -64.634
Dist. restrs. and SS energy: 6.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 69
Temperature: 1.092857
Total energy: -940.438599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.438599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.914883 (E_RNA)
where:
Base-Base interactions energy: -653.432
where: short stacking energy: -286.063
Base-Backbone interact. energy: 2.701
local terms energy: -301.184265
where:
bonds (distance) C4'-P energy: -49.903
bonds (distance) P-C4' energy: -67.546
flat angles C4'-P-C4' energy: -59.346
flat angles P-C4'-P energy: -51.487
tors. eta vs tors. theta energy: -72.903
Dist. restrs. and SS energy: 11.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 69
Temperature: 1.157143
Total energy: -915.280452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.280452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.481472 (E_RNA)
where:
Base-Base interactions energy: -666.036
where: short stacking energy: -271.951
Base-Backbone interact. energy: 0.022
local terms energy: -257.467189
where:
bonds (distance) C4'-P energy: -55.003
bonds (distance) P-C4' energy: -52.983
flat angles C4'-P-C4' energy: -47.361
flat angles P-C4'-P energy: -28.119
tors. eta vs tors. theta energy: -74.001
Dist. restrs. and SS energy: 8.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 69
Temperature: 1.221429
Total energy: -875.257846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.257846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.290256 (E_RNA)
where:
Base-Base interactions energy: -619.918
where: short stacking energy: -239.005
Base-Backbone interact. energy: -0.443
local terms energy: -261.928761
where:
bonds (distance) C4'-P energy: -57.029
bonds (distance) P-C4' energy: -59.120
flat angles C4'-P-C4' energy: -56.788
flat angles P-C4'-P energy: -26.630
tors. eta vs tors. theta energy: -62.362
Dist. restrs. and SS energy: 7.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 69
Temperature: 1.285714
Total energy: -794.710919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.710919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.156098 (E_RNA)
where:
Base-Base interactions energy: -570.967
where: short stacking energy: -224.631
Base-Backbone interact. energy: 1.930
local terms energy: -239.118992
where:
bonds (distance) C4'-P energy: -50.088
bonds (distance) P-C4' energy: -58.400
flat angles C4'-P-C4' energy: -46.186
flat angles P-C4'-P energy: -36.883
tors. eta vs tors. theta energy: -47.562
Dist. restrs. and SS energy: 13.445 (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: 1
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -728.655613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.655613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -745.537901 (E_RNA)
where:
Base-Base interactions energy: -503.440
where: short stacking energy: -199.494
Base-Backbone interact. energy: 0.592
local terms energy: -242.690464
where:
bonds (distance) C4'-P energy: -48.355
bonds (distance) P-C4' energy: -51.797
flat angles C4'-P-C4' energy: -44.313
flat angles P-C4'-P energy: -46.891
tors. eta vs tors. theta energy: -51.335
Dist. restrs. and SS energy: 16.882 (S_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: 70
Temperature: 0.900000
Total energy: -1110.214890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.214890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.603298 (E_RNA)
where:
Base-Base interactions energy: -765.478
where: short stacking energy: -344.487
Base-Backbone interact. energy: -2.143
local terms energy: -351.981823
where:
bonds (distance) C4'-P energy: -61.238
bonds (distance) P-C4' energy: -72.062
flat angles C4'-P-C4' energy: -77.317
flat angles P-C4'-P energy: -45.619
tors. eta vs tors. theta energy: -95.746
Dist. restrs. and SS energy: 9.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 70
Temperature: 0.964286
Total energy: -1072.126000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.126000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.419755 (E_RNA)
where:
Base-Base interactions energy: -737.697
where: short stacking energy: -297.496
Base-Backbone interact. energy: -1.609
local terms energy: -337.114021
where:
bonds (distance) C4'-P energy: -66.061
bonds (distance) P-C4' energy: -64.184
flat angles C4'-P-C4' energy: -67.267
flat angles P-C4'-P energy: -51.580
tors. eta vs tors. theta energy: -88.022
Dist. restrs. and SS energy: 4.294 (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: 4
=====================================
Write number: 70
Temperature: 1.028571
Total energy: -1003.588177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.588177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.634432 (E_RNA)
where:
Base-Base interactions energy: -713.313
where: short stacking energy: -292.895
Base-Backbone interact. energy: -1.907
local terms energy: -295.414145
where:
bonds (distance) C4'-P energy: -64.638
bonds (distance) P-C4' energy: -51.995
flat angles C4'-P-C4' energy: -65.698
flat angles P-C4'-P energy: -46.612
tors. eta vs tors. theta energy: -66.471
Dist. restrs. and SS energy: 7.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 70
Temperature: 1.092857
Total energy: -963.210616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.210616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.827537 (E_RNA)
where:
Base-Base interactions energy: -668.836
where: short stacking energy: -273.597
Base-Backbone interact. energy: -1.830
local terms energy: -301.160863
where:
bonds (distance) C4'-P energy: -60.301
bonds (distance) P-C4' energy: -65.888
flat angles C4'-P-C4' energy: -60.544
flat angles P-C4'-P energy: -36.517
tors. eta vs tors. theta energy: -77.911
Dist. restrs. and SS energy: 8.617 (S_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: 70
Temperature: 1.157143
Total energy: -919.606097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.606097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.372834 (E_RNA)
where:
Base-Base interactions energy: -659.370
where: short stacking energy: -265.170
Base-Backbone interact. energy: -0.878
local terms energy: -263.124286
where:
bonds (distance) C4'-P energy: -50.482
bonds (distance) P-C4' energy: -58.762
flat angles C4'-P-C4' energy: -54.409
flat angles P-C4'-P energy: -37.006
tors. eta vs tors. theta energy: -62.465
Dist. restrs. and SS energy: 3.767 (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: 8
=====================================
Write number: 70
Temperature: 1.221429
Total energy: -873.265003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.265003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.744717 (E_RNA)
where:
Base-Base interactions energy: -625.036
where: short stacking energy: -245.157
Base-Backbone interact. energy: -0.727
local terms energy: -253.982405
where:
bonds (distance) C4'-P energy: -66.163
bonds (distance) P-C4' energy: -56.799
flat angles C4'-P-C4' energy: -45.824
flat angles P-C4'-P energy: -26.111
tors. eta vs tors. theta energy: -59.085
Dist. restrs. and SS energy: 6.480 (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: 6
=====================================
Write number: 70
Temperature: 1.285714
Total energy: -752.733075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.733075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.246399 (E_RNA)
where:
Base-Base interactions energy: -523.770
where: short stacking energy: -201.430
Base-Backbone interact. energy: -0.274
local terms energy: -246.202604
where:
bonds (distance) C4'-P energy: -61.584
bonds (distance) P-C4' energy: -58.711
flat angles C4'-P-C4' energy: -45.662
flat angles P-C4'-P energy: -31.614
tors. eta vs tors. theta energy: -48.632
Dist. restrs. and SS energy: 17.513 (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: 1
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -727.742896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -727.742896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -744.091814 (E_RNA)
where:
Base-Base interactions energy: -495.104
where: short stacking energy: -202.793
Base-Backbone interact. energy: -1.698
local terms energy: -247.289797
where:
bonds (distance) C4'-P energy: -57.100
bonds (distance) P-C4' energy: -61.449
flat angles C4'-P-C4' energy: -59.377
flat angles P-C4'-P energy: -21.965
tors. eta vs tors. theta energy: -47.398
Dist. restrs. and SS energy: 16.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -1123.366397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.366397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.578065 (E_RNA)
where:
Base-Base interactions energy: -775.949
where: short stacking energy: -348.855
Base-Backbone interact. energy: -0.856
local terms energy: -356.772378
where:
bonds (distance) C4'-P energy: -65.624
bonds (distance) P-C4' energy: -73.497
flat angles C4'-P-C4' energy: -72.550
flat angles P-C4'-P energy: -45.501
tors. eta vs tors. theta energy: -99.600
Dist. restrs. and SS energy: 10.212 (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: 2
=====================================
Write number: 71
Temperature: 0.964286
Total energy: -1093.895782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.895782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.560465 (E_RNA)
where:
Base-Base interactions energy: -767.903
where: short stacking energy: -320.434
Base-Backbone interact. energy: -0.434
local terms energy: -329.223147
where:
bonds (distance) C4'-P energy: -67.040
bonds (distance) P-C4' energy: -60.018
flat angles C4'-P-C4' energy: -70.716
flat angles P-C4'-P energy: -39.761
tors. eta vs tors. theta energy: -91.689
Dist. restrs. and SS energy: 3.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 71
Temperature: 1.028571
Total energy: -1014.336051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.336051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.161753 (E_RNA)
where:
Base-Base interactions energy: -701.947
where: short stacking energy: -284.601
Base-Backbone interact. energy: 0.707
local terms energy: -317.922213
where:
bonds (distance) C4'-P energy: -70.608
bonds (distance) P-C4' energy: -60.819
flat angles C4'-P-C4' energy: -70.475
flat angles P-C4'-P energy: -47.290
tors. eta vs tors. theta energy: -68.731
Dist. restrs. and SS energy: 4.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 71
Temperature: 1.092857
Total energy: -950.456728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.456728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.949158 (E_RNA)
where:
Base-Base interactions energy: -678.188
where: short stacking energy: -276.271
Base-Backbone interact. energy: -0.142
local terms energy: -277.618306
where:
bonds (distance) C4'-P energy: -57.965
bonds (distance) P-C4' energy: -50.477
flat angles C4'-P-C4' energy: -59.185
flat angles P-C4'-P energy: -46.851
tors. eta vs tors. theta energy: -63.140
Dist. restrs. and SS energy: 5.492 (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: 7
=====================================
Write number: 71
Temperature: 1.157143
Total energy: -892.031044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.031044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.212617 (E_RNA)
where:
Base-Base interactions energy: -616.828
where: short stacking energy: -246.977
Base-Backbone interact. energy: -0.888
local terms energy: -283.496818
where:
bonds (distance) C4'-P energy: -55.222
bonds (distance) P-C4' energy: -64.115
flat angles C4'-P-C4' energy: -59.032
flat angles P-C4'-P energy: -40.765
tors. eta vs tors. theta energy: -64.362
Dist. restrs. and SS energy: 9.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 71
Temperature: 1.221429
Total energy: -869.725685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.725685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.458425 (E_RNA)
where:
Base-Base interactions energy: -593.977
where: short stacking energy: -238.211
Base-Backbone interact. energy: 2.308
local terms energy: -282.788893
where:
bonds (distance) C4'-P energy: -50.626
bonds (distance) P-C4' energy: -59.230
flat angles C4'-P-C4' energy: -60.537
flat angles P-C4'-P energy: -44.026
tors. eta vs tors. theta energy: -68.371
Dist. restrs. and SS energy: 4.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 71
Temperature: 1.285714
Total energy: -776.146588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.146588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.808343 (E_RNA)
where:
Base-Base interactions energy: -539.983
where: short stacking energy: -212.693
Base-Backbone interact. energy: -1.343
local terms energy: -250.482082
where:
bonds (distance) C4'-P energy: -53.160
bonds (distance) P-C4' energy: -63.671
flat angles C4'-P-C4' energy: -51.431
flat angles P-C4'-P energy: -38.012
tors. eta vs tors. theta energy: -44.208
Dist. restrs. and SS energy: 15.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -725.659966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -725.659966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.708933 (E_RNA)
where:
Base-Base interactions energy: -499.557
where: short stacking energy: -206.255
Base-Backbone interact. energy: 0.639
local terms energy: -240.790891
where:
bonds (distance) C4'-P energy: -56.204
bonds (distance) P-C4' energy: -51.280
flat angles C4'-P-C4' energy: -41.920
flat angles P-C4'-P energy: -36.860
tors. eta vs tors. theta energy: -54.527
Dist. restrs. and SS energy: 14.049 (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: 2
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -1138.341868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.341868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.772785 (E_RNA)
where:
Base-Base interactions energy: -790.563
where: short stacking energy: -310.601
Base-Backbone interact. energy: -1.114
local terms energy: -350.095839
where:
bonds (distance) C4'-P energy: -68.458
bonds (distance) P-C4' energy: -70.604
flat angles C4'-P-C4' energy: -70.330
flat angles P-C4'-P energy: -49.470
tors. eta vs tors. theta energy: -91.235
Dist. restrs. and SS energy: 3.431 (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: 5
=====================================
Write number: 72
Temperature: 0.964286
Total energy: -1083.582084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.582084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.100117 (E_RNA)
where:
Base-Base interactions energy: -759.748
where: short stacking energy: -324.281
Base-Backbone interact. energy: 0.088
local terms energy: -333.440427
where:
bonds (distance) C4'-P energy: -53.114
bonds (distance) P-C4' energy: -65.066
flat angles C4'-P-C4' energy: -73.112
flat angles P-C4'-P energy: -47.889
tors. eta vs tors. theta energy: -94.260
Dist. restrs. and SS energy: 9.518 (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: 4
=====================================
Write number: 72
Temperature: 1.028571
Total energy: -1010.030815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.030815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.143166 (E_RNA)
where:
Base-Base interactions energy: -710.547
where: short stacking energy: -293.518
Base-Backbone interact. energy: -1.595
local terms energy: -307.001674
where:
bonds (distance) C4'-P energy: -63.252
bonds (distance) P-C4' energy: -65.130
flat angles C4'-P-C4' energy: -68.873
flat angles P-C4'-P energy: -42.229
tors. eta vs tors. theta energy: -67.518
Dist. restrs. and SS energy: 9.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 72
Temperature: 1.092857
Total energy: -958.815872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.815872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.371477 (E_RNA)
where:
Base-Base interactions energy: -681.492
where: short stacking energy: -272.186
Base-Backbone interact. energy: 0.072
local terms energy: -284.951614
where:
bonds (distance) C4'-P energy: -56.598
bonds (distance) P-C4' energy: -55.258
flat angles C4'-P-C4' energy: -63.833
flat angles P-C4'-P energy: -46.982
tors. eta vs tors. theta energy: -62.282
Dist. restrs. and SS energy: 7.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 72
Temperature: 1.157143
Total energy: -928.690289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.690289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.773251 (E_RNA)
where:
Base-Base interactions energy: -635.774
where: short stacking energy: -269.827
Base-Backbone interact. energy: -1.550
local terms energy: -301.448844
where:
bonds (distance) C4'-P energy: -65.785
bonds (distance) P-C4' energy: -61.786
flat angles C4'-P-C4' energy: -69.230
flat angles P-C4'-P energy: -38.738
tors. eta vs tors. theta energy: -65.910
Dist. restrs. and SS energy: 10.083 (S_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: 72
Temperature: 1.221429
Total energy: -897.981720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.981720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.027718 (E_RNA)
where:
Base-Base interactions energy: -620.482
where: short stacking energy: -236.041
Base-Backbone interact. energy: -2.281
local terms energy: -282.265348
where:
bonds (distance) C4'-P energy: -51.324
bonds (distance) P-C4' energy: -48.542
flat angles C4'-P-C4' energy: -67.217
flat angles P-C4'-P energy: -47.540
tors. eta vs tors. theta energy: -67.642
Dist. restrs. and SS energy: 7.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 72
Temperature: 1.285714
Total energy: -813.787984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.787984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.094803 (E_RNA)
where:
Base-Base interactions energy: -570.793
where: short stacking energy: -219.115
Base-Backbone interact. energy: -0.925
local terms energy: -254.376259
where:
bonds (distance) C4'-P energy: -40.020
bonds (distance) P-C4' energy: -47.321
flat angles C4'-P-C4' energy: -64.182
flat angles P-C4'-P energy: -43.933
tors. eta vs tors. theta energy: -58.921
Dist. restrs. and SS energy: 12.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -716.164476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.164476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.236175 (E_RNA)
where:
Base-Base interactions energy: -490.763
where: short stacking energy: -189.609
Base-Backbone interact. energy: 5.813
local terms energy: -253.286944
where:
bonds (distance) C4'-P energy: -48.869
bonds (distance) P-C4' energy: -60.262
flat angles C4'-P-C4' energy: -66.925
flat angles P-C4'-P energy: -36.167
tors. eta vs tors. theta energy: -41.064
Dist. restrs. and SS energy: 22.072 (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: 2
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -1163.646143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.646143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.648482 (E_RNA)
where:
Base-Base interactions energy: -814.499
where: short stacking energy: -332.452
Base-Backbone interact. energy: -0.429
local terms energy: -353.162998
where:
bonds (distance) C4'-P energy: -61.008
bonds (distance) P-C4' energy: -75.617
flat angles C4'-P-C4' energy: -80.632
flat angles P-C4'-P energy: -41.602
tors. eta vs tors. theta energy: -94.303
Dist. restrs. and SS energy: 4.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 73
Temperature: 0.964286
Total energy: -1081.180836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.180836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.901162 (E_RNA)
where:
Base-Base interactions energy: -737.455
where: short stacking energy: -317.544
Base-Backbone interact. energy: -0.877
local terms energy: -350.569542
where:
bonds (distance) C4'-P energy: -65.069
bonds (distance) P-C4' energy: -70.887
flat angles C4'-P-C4' energy: -78.605
flat angles P-C4'-P energy: -44.300
tors. eta vs tors. theta energy: -91.709
Dist. restrs. and SS energy: 7.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 73
Temperature: 1.028571
Total energy: -1013.088065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.088065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.183859 (E_RNA)
where:
Base-Base interactions energy: -722.743
where: short stacking energy: -290.215
Base-Backbone interact. energy: -0.966
local terms energy: -296.474721
where:
bonds (distance) C4'-P energy: -65.028
bonds (distance) P-C4' energy: -57.964
flat angles C4'-P-C4' energy: -58.672
flat angles P-C4'-P energy: -45.384
tors. eta vs tors. theta energy: -69.427
Dist. restrs. and SS energy: 7.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 73
Temperature: 1.092857
Total energy: -912.433590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.433590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.072738 (E_RNA)
where:
Base-Base interactions energy: -642.505
where: short stacking energy: -270.661
Base-Backbone interact. energy: -0.515
local terms energy: -278.052799
where:
bonds (distance) C4'-P energy: -49.806
bonds (distance) P-C4' energy: -56.999
flat angles C4'-P-C4' energy: -54.799
flat angles P-C4'-P energy: -51.409
tors. eta vs tors. theta energy: -65.040
Dist. restrs. and SS energy: 8.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 73
Temperature: 1.157143
Total energy: -934.890304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.890304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.976085 (E_RNA)
where:
Base-Base interactions energy: -672.813
where: short stacking energy: -258.523
Base-Backbone interact. energy: -0.137
local terms energy: -266.026599
where:
bonds (distance) C4'-P energy: -63.664
bonds (distance) P-C4' energy: -50.960
flat angles C4'-P-C4' energy: -54.068
flat angles P-C4'-P energy: -32.864
tors. eta vs tors. theta energy: -64.471
Dist. restrs. and SS energy: 4.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 73
Temperature: 1.221429
Total energy: -892.375205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.375205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.576903 (E_RNA)
where:
Base-Base interactions energy: -640.480
where: short stacking energy: -262.242
Base-Backbone interact. energy: -0.438
local terms energy: -262.659034
where:
bonds (distance) C4'-P energy: -51.281
bonds (distance) P-C4' energy: -58.242
flat angles C4'-P-C4' energy: -46.948
flat angles P-C4'-P energy: -43.590
tors. eta vs tors. theta energy: -62.598
Dist. restrs. and SS energy: 11.202 (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: 6
=====================================
Write number: 73
Temperature: 1.285714
Total energy: -834.903879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.903879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.550956 (E_RNA)
where:
Base-Base interactions energy: -615.100
where: short stacking energy: -252.486
Base-Backbone interact. energy: 2.492
local terms energy: -243.942943
where:
bonds (distance) C4'-P energy: -48.788
bonds (distance) P-C4' energy: -41.709
flat angles C4'-P-C4' energy: -61.156
flat angles P-C4'-P energy: -35.102
tors. eta vs tors. theta energy: -57.188
Dist. restrs. and SS energy: 21.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -724.864579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -724.864579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.728342 (E_RNA)
where:
Base-Base interactions energy: -520.658
where: short stacking energy: -208.422
Base-Backbone interact. energy: -1.171
local terms energy: -228.898685
where:
bonds (distance) C4'-P energy: -51.411
bonds (distance) P-C4' energy: -50.898
flat angles C4'-P-C4' energy: -52.329
flat angles P-C4'-P energy: -32.249
tors. eta vs tors. theta energy: -42.012
Dist. restrs. and SS energy: 25.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -1146.780408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.780408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.176420 (E_RNA)
where:
Base-Base interactions energy: -789.291
where: short stacking energy: -328.821
Base-Backbone interact. energy: -1.258
local terms energy: -358.627749
where:
bonds (distance) C4'-P energy: -70.330
bonds (distance) P-C4' energy: -71.909
flat angles C4'-P-C4' energy: -65.216
flat angles P-C4'-P energy: -54.184
tors. eta vs tors. theta energy: -96.988
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: 2, replica: 5
=====================================
Write number: 74
Temperature: 0.964286
Total energy: -1079.287366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.287366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.417374 (E_RNA)
where:
Base-Base interactions energy: -757.187
where: short stacking energy: -332.067
Base-Backbone interact. energy: 0.675
local terms energy: -332.906300
where:
bonds (distance) C4'-P energy: -66.034
bonds (distance) P-C4' energy: -63.917
flat angles C4'-P-C4' energy: -75.035
flat angles P-C4'-P energy: -41.885
tors. eta vs tors. theta energy: -86.035
Dist. restrs. and SS energy: 10.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 74
Temperature: 1.028571
Total energy: -988.467135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.467135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.759600 (E_RNA)
where:
Base-Base interactions energy: -692.683
where: short stacking energy: -288.725
Base-Backbone interact. energy: -0.363
local terms energy: -303.713412
where:
bonds (distance) C4'-P energy: -62.676
bonds (distance) P-C4' energy: -62.589
flat angles C4'-P-C4' energy: -66.205
flat angles P-C4'-P energy: -33.238
tors. eta vs tors. theta energy: -79.006
Dist. restrs. and SS energy: 8.292 (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: 74
Temperature: 1.092857
Total energy: -925.826161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.826161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.309214 (E_RNA)
where:
Base-Base interactions energy: -659.498
where: short stacking energy: -259.752
Base-Backbone interact. energy: -0.405
local terms energy: -270.406441
where:
bonds (distance) C4'-P energy: -61.632
bonds (distance) P-C4' energy: -61.002
flat angles C4'-P-C4' energy: -54.069
flat angles P-C4'-P energy: -40.318
tors. eta vs tors. theta energy: -53.386
Dist. restrs. and SS energy: 4.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 74
Temperature: 1.157143
Total energy: -910.837147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.837147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.259628 (E_RNA)
where:
Base-Base interactions energy: -650.940
where: short stacking energy: -275.970
Base-Backbone interact. energy: -1.805
local terms energy: -265.514523
where:
bonds (distance) C4'-P energy: -39.315
bonds (distance) P-C4' energy: -63.050
flat angles C4'-P-C4' energy: -61.078
flat angles P-C4'-P energy: -30.431
tors. eta vs tors. theta energy: -71.641
Dist. restrs. and SS energy: 7.422 (S_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: 74
Temperature: 1.221429
Total energy: -878.502664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.502664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.941022 (E_RNA)
where:
Base-Base interactions energy: -632.402
where: short stacking energy: -231.954
Base-Backbone interact. energy: 9.014
local terms energy: -262.553018
where:
bonds (distance) C4'-P energy: -50.455
bonds (distance) P-C4' energy: -52.286
flat angles C4'-P-C4' energy: -57.673
flat angles P-C4'-P energy: -47.864
tors. eta vs tors. theta energy: -54.274
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: 7, replica: 6
=====================================
Write number: 74
Temperature: 1.285714
Total energy: -788.165962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.165962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.094690 (E_RNA)
where:
Base-Base interactions energy: -550.101
where: short stacking energy: -224.422
Base-Backbone interact. energy: -0.542
local terms energy: -258.451852
where:
bonds (distance) C4'-P energy: -53.286
bonds (distance) P-C4' energy: -53.238
flat angles C4'-P-C4' energy: -53.372
flat angles P-C4'-P energy: -41.679
tors. eta vs tors. theta energy: -56.876
Dist. restrs. and SS energy: 20.929 (S_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: 74
Temperature: 1.350000
Total energy: -742.214542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.214542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -761.931376 (E_RNA)
where:
Base-Base interactions energy: -520.818
where: short stacking energy: -203.915
Base-Backbone interact. energy: -1.357
local terms energy: -239.755769
where:
bonds (distance) C4'-P energy: -60.464
bonds (distance) P-C4' energy: -46.803
flat angles C4'-P-C4' energy: -51.691
flat angles P-C4'-P energy: -32.857
tors. eta vs tors. theta energy: -47.941
Dist. restrs. and SS energy: 19.717 (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: 2
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -1115.929168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.929168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.667308 (E_RNA)
where:
Base-Base interactions energy: -762.874
where: short stacking energy: -303.693
Base-Backbone interact. energy: -1.153
local terms energy: -355.639873
where:
bonds (distance) C4'-P energy: -68.775
bonds (distance) P-C4' energy: -75.088
flat angles C4'-P-C4' energy: -79.082
flat angles P-C4'-P energy: -47.668
tors. eta vs tors. theta energy: -85.028
Dist. restrs. and SS energy: 3.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 75
Temperature: 0.964286
Total energy: -1008.061951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.061951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.414082 (E_RNA)
where:
Base-Base interactions energy: -704.132
where: short stacking energy: -279.393
Base-Backbone interact. energy: 1.116
local terms energy: -312.398467
where:
bonds (distance) C4'-P energy: -66.061
bonds (distance) P-C4' energy: -55.981
flat angles C4'-P-C4' energy: -71.923
flat angles P-C4'-P energy: -44.006
tors. eta vs tors. theta energy: -74.427
Dist. restrs. and SS energy: 7.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 75
Temperature: 1.028571
Total energy: -1031.203458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.203458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.401635 (E_RNA)
where:
Base-Base interactions energy: -737.682
where: short stacking energy: -310.691
Base-Backbone interact. energy: 2.431
local terms energy: -307.150580
where:
bonds (distance) C4'-P energy: -57.358
bonds (distance) P-C4' energy: -66.939
flat angles C4'-P-C4' energy: -62.468
flat angles P-C4'-P energy: -38.169
tors. eta vs tors. theta energy: -82.217
Dist. restrs. and SS energy: 11.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 75
Temperature: 1.092857
Total energy: -949.584695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.584695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.986654 (E_RNA)
where:
Base-Base interactions energy: -667.601
where: short stacking energy: -274.876
Base-Backbone interact. energy: -1.471
local terms energy: -289.915417
where:
bonds (distance) C4'-P energy: -60.654
bonds (distance) P-C4' energy: -54.834
flat angles C4'-P-C4' energy: -63.432
flat angles P-C4'-P energy: -40.489
tors. eta vs tors. theta energy: -70.506
Dist. restrs. and SS energy: 9.402 (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: 75
Temperature: 1.157143
Total energy: -904.147612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.147612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.545214 (E_RNA)
where:
Base-Base interactions energy: -634.626
where: short stacking energy: -248.400
Base-Backbone interact. energy: -0.373
local terms energy: -276.546380
where:
bonds (distance) C4'-P energy: -65.256
bonds (distance) P-C4' energy: -50.617
flat angles C4'-P-C4' energy: -60.614
flat angles P-C4'-P energy: -39.647
tors. eta vs tors. theta energy: -60.412
Dist. restrs. and SS energy: 7.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 75
Temperature: 1.221429
Total energy: -895.049956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.049956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.485577 (E_RNA)
where:
Base-Base interactions energy: -628.267
where: short stacking energy: -248.327
Base-Backbone interact. energy: -0.339
local terms energy: -271.265385
where:
bonds (distance) C4'-P energy: -50.229
bonds (distance) P-C4' energy: -57.225
flat angles C4'-P-C4' energy: -60.842
flat angles P-C4'-P energy: -38.980
tors. eta vs tors. theta energy: -63.990
Dist. restrs. and SS energy: 4.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 75
Temperature: 1.285714
Total energy: -788.798688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.798688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.499338 (E_RNA)
where:
Base-Base interactions energy: -554.413
where: short stacking energy: -222.346
Base-Backbone interact. energy: 3.454
local terms energy: -260.540251
where:
bonds (distance) C4'-P energy: -50.969
bonds (distance) P-C4' energy: -46.900
flat angles C4'-P-C4' energy: -65.301
flat angles P-C4'-P energy: -44.083
tors. eta vs tors. theta energy: -53.286
Dist. restrs. and SS energy: 22.701 (S_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: 75
Temperature: 1.350000
Total energy: -772.471575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.471575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.558911 (E_RNA)
where:
Base-Base interactions energy: -551.284
where: short stacking energy: -213.930
Base-Backbone interact. energy: 1.487
local terms energy: -242.761797
where:
bonds (distance) C4'-P energy: -51.316
bonds (distance) P-C4' energy: -58.579
flat angles C4'-P-C4' energy: -53.335
flat angles P-C4'-P energy: -26.847
tors. eta vs tors. theta energy: -52.685
Dist. restrs. and SS energy: 20.087 (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: 2
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -1126.894491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.894491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.825258 (E_RNA)
where:
Base-Base interactions energy: -796.169
where: short stacking energy: -333.153
Base-Backbone interact. energy: -1.304
local terms energy: -332.352801
where:
bonds (distance) C4'-P energy: -61.932
bonds (distance) P-C4' energy: -64.972
flat angles C4'-P-C4' energy: -68.644
flat angles P-C4'-P energy: -46.175
tors. eta vs tors. theta energy: -90.629
Dist. restrs. and SS energy: 2.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 76
Temperature: 0.964286
Total energy: -1034.173334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.173334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.157122 (E_RNA)
where:
Base-Base interactions energy: -724.387
where: short stacking energy: -299.407
Base-Backbone interact. energy: -0.242
local terms energy: -316.527776
where:
bonds (distance) C4'-P energy: -58.584
bonds (distance) P-C4' energy: -63.461
flat angles C4'-P-C4' energy: -68.646
flat angles P-C4'-P energy: -48.868
tors. eta vs tors. theta energy: -76.969
Dist. restrs. and SS energy: 6.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 76
Temperature: 1.028571
Total energy: -1026.561515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.561515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.255025 (E_RNA)
where:
Base-Base interactions energy: -701.726
where: short stacking energy: -305.585
Base-Backbone interact. energy: -0.274
local terms energy: -342.254522
where:
bonds (distance) C4'-P energy: -67.997
bonds (distance) P-C4' energy: -65.218
flat angles C4'-P-C4' energy: -69.742
flat angles P-C4'-P energy: -53.656
tors. eta vs tors. theta energy: -85.641
Dist. restrs. and SS energy: 17.694 (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: 7
=====================================
Write number: 76
Temperature: 1.092857
Total energy: -979.057387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.057387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.741938 (E_RNA)
where:
Base-Base interactions energy: -680.670
where: short stacking energy: -296.635
Base-Backbone interact. energy: -1.741
local terms energy: -304.331027
where:
bonds (distance) C4'-P energy: -69.887
bonds (distance) P-C4' energy: -55.981
flat angles C4'-P-C4' energy: -60.670
flat angles P-C4'-P energy: -41.942
tors. eta vs tors. theta energy: -75.850
Dist. restrs. and SS energy: 7.685 (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: 3
=====================================
Write number: 76
Temperature: 1.157143
Total energy: -928.032119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.032119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.606286 (E_RNA)
where:
Base-Base interactions energy: -654.487
where: short stacking energy: -265.983
Base-Backbone interact. energy: 0.209
local terms energy: -278.328057
where:
bonds (distance) C4'-P energy: -47.255
bonds (distance) P-C4' energy: -52.487
flat angles C4'-P-C4' energy: -66.798
flat angles P-C4'-P energy: -38.181
tors. eta vs tors. theta energy: -73.608
Dist. restrs. and SS energy: 4.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 76
Temperature: 1.221429
Total energy: -878.540801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.540801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.163523 (E_RNA)
where:
Base-Base interactions energy: -619.090
where: short stacking energy: -231.878
Base-Backbone interact. energy: -0.722
local terms energy: -263.352417
where:
bonds (distance) C4'-P energy: -57.693
bonds (distance) P-C4' energy: -52.852
flat angles C4'-P-C4' energy: -54.239
flat angles P-C4'-P energy: -40.153
tors. eta vs tors. theta energy: -58.415
Dist. restrs. and SS energy: 4.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 76
Temperature: 1.285714
Total energy: -795.237361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.237361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.618266 (E_RNA)
where:
Base-Base interactions energy: -578.006
where: short stacking energy: -245.874
Base-Backbone interact. energy: 1.966
local terms energy: -239.578208
where:
bonds (distance) C4'-P energy: -46.299
bonds (distance) P-C4' energy: -60.970
flat angles C4'-P-C4' energy: -45.998
flat angles P-C4'-P energy: -31.944
tors. eta vs tors. theta energy: -54.368
Dist. restrs. and SS energy: 20.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -774.036838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.036838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.797125 (E_RNA)
where:
Base-Base interactions energy: -570.954
where: short stacking energy: -217.600
Base-Backbone interact. energy: 0.399
local terms energy: -221.241349
where:
bonds (distance) C4'-P energy: -46.490
bonds (distance) P-C4' energy: -53.067
flat angles C4'-P-C4' energy: -54.314
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -47.184
Dist. restrs. and SS energy: 17.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -1120.514124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.514124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.245528 (E_RNA)
where:
Base-Base interactions energy: -778.429
where: short stacking energy: -323.297
Base-Backbone interact. energy: -1.739
local terms energy: -343.077501
where:
bonds (distance) C4'-P energy: -64.857
bonds (distance) P-C4' energy: -73.143
flat angles C4'-P-C4' energy: -71.712
flat angles P-C4'-P energy: -43.485
tors. eta vs tors. theta energy: -89.880
Dist. restrs. and SS energy: 2.731 (S_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: 77
Temperature: 0.964286
Total energy: -1051.796385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.796385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.072306 (E_RNA)
where:
Base-Base interactions energy: -720.213
where: short stacking energy: -311.072
Base-Backbone interact. energy: -1.088
local terms energy: -343.771919
where:
bonds (distance) C4'-P energy: -62.256
bonds (distance) P-C4' energy: -76.203
flat angles C4'-P-C4' energy: -73.025
flat angles P-C4'-P energy: -48.310
tors. eta vs tors. theta energy: -83.978
Dist. restrs. and SS energy: 13.276 (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: 4
=====================================
Write number: 77
Temperature: 1.028571
Total energy: -1016.260751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.260751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.261102 (E_RNA)
where:
Base-Base interactions energy: -717.089
where: short stacking energy: -295.327
Base-Backbone interact. energy: -0.681
local terms energy: -307.491387
where:
bonds (distance) C4'-P energy: -65.714
bonds (distance) P-C4' energy: -54.058
flat angles C4'-P-C4' energy: -69.589
flat angles P-C4'-P energy: -43.741
tors. eta vs tors. theta energy: -74.389
Dist. restrs. and SS energy: 9.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 77
Temperature: 1.092857
Total energy: -930.469513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.469513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.952335 (E_RNA)
where:
Base-Base interactions energy: -642.531
where: short stacking energy: -257.664
Base-Backbone interact. energy: 0.528
local terms energy: -293.948823
where:
bonds (distance) C4'-P energy: -49.666
bonds (distance) P-C4' energy: -66.563
flat angles C4'-P-C4' energy: -70.654
flat angles P-C4'-P energy: -46.496
tors. eta vs tors. theta energy: -60.569
Dist. restrs. and SS energy: 5.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 77
Temperature: 1.157143
Total energy: -950.576134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.576134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.326661 (E_RNA)
where:
Base-Base interactions energy: -665.396
where: short stacking energy: -284.469
Base-Backbone interact. energy: -0.235
local terms energy: -296.695869
where:
bonds (distance) C4'-P energy: -64.880
bonds (distance) P-C4' energy: -60.140
flat angles C4'-P-C4' energy: -72.041
flat angles P-C4'-P energy: -28.256
tors. eta vs tors. theta energy: -71.379
Dist. restrs. and SS energy: 11.751 (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: 8
=====================================
Write number: 77
Temperature: 1.221429
Total energy: -868.286654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.286654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.966850 (E_RNA)
where:
Base-Base interactions energy: -604.510
where: short stacking energy: -237.681
Base-Backbone interact. energy: 0.011
local terms energy: -272.467765
where:
bonds (distance) C4'-P energy: -56.553
bonds (distance) P-C4' energy: -63.590
flat angles C4'-P-C4' energy: -58.950
flat angles P-C4'-P energy: -26.826
tors. eta vs tors. theta energy: -66.549
Dist. restrs. and SS energy: 8.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 77
Temperature: 1.285714
Total energy: -817.781126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.781126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.155635 (E_RNA)
where:
Base-Base interactions energy: -587.743
where: short stacking energy: -235.625
Base-Backbone interact. energy: -1.551
local terms energy: -245.861773
where:
bonds (distance) C4'-P energy: -39.140
bonds (distance) P-C4' energy: -49.599
flat angles C4'-P-C4' energy: -55.231
flat angles P-C4'-P energy: -46.456
tors. eta vs tors. theta energy: -55.435
Dist. restrs. and SS energy: 17.375 (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: 1
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -793.987493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.987493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.471216 (E_RNA)
where:
Base-Base interactions energy: -575.559
where: short stacking energy: -221.599
Base-Backbone interact. energy: -1.248
local terms energy: -237.664855
where:
bonds (distance) C4'-P energy: -49.956
bonds (distance) P-C4' energy: -45.861
flat angles C4'-P-C4' energy: -52.472
flat angles P-C4'-P energy: -36.375
tors. eta vs tors. theta energy: -53.000
Dist. restrs. and SS energy: 20.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -1101.419022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.419022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.739510 (E_RNA)
where:
Base-Base interactions energy: -778.846
where: short stacking energy: -329.264
Base-Backbone interact. energy: -0.248
local terms energy: -326.645673
where:
bonds (distance) C4'-P energy: -48.886
bonds (distance) P-C4' energy: -72.186
flat angles C4'-P-C4' energy: -74.312
flat angles P-C4'-P energy: -42.539
tors. eta vs tors. theta energy: -88.723
Dist. restrs. and SS energy: 4.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 78
Temperature: 0.964286
Total energy: -1068.175206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.175206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.974652 (E_RNA)
where:
Base-Base interactions energy: -743.685
where: short stacking energy: -332.626
Base-Backbone interact. energy: -1.293
local terms energy: -334.997331
where:
bonds (distance) C4'-P energy: -70.095
bonds (distance) P-C4' energy: -66.925
flat angles C4'-P-C4' energy: -69.686
flat angles P-C4'-P energy: -43.598
tors. eta vs tors. theta energy: -84.694
Dist. restrs. and SS energy: 11.799 (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: 4
=====================================
Write number: 78
Temperature: 1.028571
Total energy: -993.639660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.639660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.879100 (E_RNA)
where:
Base-Base interactions energy: -689.749
where: short stacking energy: -281.493
Base-Backbone interact. energy: 1.534
local terms energy: -316.664561
where:
bonds (distance) C4'-P energy: -72.509
bonds (distance) P-C4' energy: -70.130
flat angles C4'-P-C4' energy: -59.077
flat angles P-C4'-P energy: -43.503
tors. eta vs tors. theta energy: -71.446
Dist. restrs. and SS energy: 11.239 (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: 3
=====================================
Write number: 78
Temperature: 1.092857
Total energy: -923.030966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.030966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.773702 (E_RNA)
where:
Base-Base interactions energy: -645.276
where: short stacking energy: -248.270
Base-Backbone interact. energy: -1.895
local terms energy: -282.602771
where:
bonds (distance) C4'-P energy: -57.740
bonds (distance) P-C4' energy: -53.420
flat angles C4'-P-C4' energy: -63.135
flat angles P-C4'-P energy: -48.629
tors. eta vs tors. theta energy: -59.679
Dist. restrs. and SS energy: 6.743 (S_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: 78
Temperature: 1.157143
Total energy: -910.698031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.698031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.885828 (E_RNA)
where:
Base-Base interactions energy: -639.460
where: short stacking energy: -272.816
Base-Backbone interact. energy: -0.838
local terms energy: -276.587791
where:
bonds (distance) C4'-P energy: -53.270
bonds (distance) P-C4' energy: -65.437
flat angles C4'-P-C4' energy: -66.199
flat angles P-C4'-P energy: -26.880
tors. eta vs tors. theta energy: -64.801
Dist. restrs. and SS energy: 6.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 78
Temperature: 1.221429
Total energy: -897.697198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.697198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -904.684649 (E_RNA)
where:
Base-Base interactions energy: -625.241
where: short stacking energy: -248.894
Base-Backbone interact. energy: -0.751
local terms energy: -278.692703
where:
bonds (distance) C4'-P energy: -59.103
bonds (distance) P-C4' energy: -68.743
flat angles C4'-P-C4' energy: -59.185
flat angles P-C4'-P energy: -27.518
tors. eta vs tors. theta energy: -64.144
Dist. restrs. and SS energy: 6.987 (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: 6
=====================================
Write number: 78
Temperature: 1.285714
Total energy: -803.715095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.715095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.025382 (E_RNA)
where:
Base-Base interactions energy: -574.378
where: short stacking energy: -234.081
Base-Backbone interact. energy: 0.512
local terms energy: -252.159105
where:
bonds (distance) C4'-P energy: -51.046
bonds (distance) P-C4' energy: -48.627
flat angles C4'-P-C4' energy: -58.146
flat angles P-C4'-P energy: -37.965
tors. eta vs tors. theta energy: -56.375
Dist. restrs. and SS energy: 22.310 (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: 1
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -760.856009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.856009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.116517 (E_RNA)
where:
Base-Base interactions energy: -561.068
where: short stacking energy: -221.899
Base-Backbone interact. energy: -1.541
local terms energy: -212.507924
where:
bonds (distance) C4'-P energy: -43.118
bonds (distance) P-C4' energy: -42.435
flat angles C4'-P-C4' energy: -55.813
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -48.750
Dist. restrs. and SS energy: 14.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -1126.695006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.695006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.702424 (E_RNA)
where:
Base-Base interactions energy: -785.436
where: short stacking energy: -333.407
Base-Backbone interact. energy: -0.495
local terms energy: -343.772189
where:
bonds (distance) C4'-P energy: -69.626
bonds (distance) P-C4' energy: -66.913
flat angles C4'-P-C4' energy: -76.235
flat angles P-C4'-P energy: -43.972
tors. eta vs tors. theta energy: -87.026
Dist. restrs. and SS energy: 3.007 (S_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: 79
Temperature: 0.964286
Total energy: -1083.035532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.035532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.269611 (E_RNA)
where:
Base-Base interactions energy: -753.132
where: short stacking energy: -333.341
Base-Backbone interact. energy: -0.032
local terms energy: -339.105980
where:
bonds (distance) C4'-P energy: -56.714
bonds (distance) P-C4' energy: -73.627
flat angles C4'-P-C4' energy: -77.998
flat angles P-C4'-P energy: -41.175
tors. eta vs tors. theta energy: -89.591
Dist. restrs. and SS energy: 9.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 79
Temperature: 1.028571
Total energy: -983.274496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.274496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.523084 (E_RNA)
where:
Base-Base interactions energy: -683.646
where: short stacking energy: -286.295
Base-Backbone interact. energy: -0.392
local terms energy: -317.485317
where:
bonds (distance) C4'-P energy: -57.538
bonds (distance) P-C4' energy: -57.302
flat angles C4'-P-C4' energy: -68.581
flat angles P-C4'-P energy: -53.729
tors. eta vs tors. theta energy: -80.334
Dist. restrs. and SS energy: 18.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 79
Temperature: 1.092857
Total energy: -967.051825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.051825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.022777 (E_RNA)
where:
Base-Base interactions energy: -689.005
where: short stacking energy: -267.200
Base-Backbone interact. energy: -0.720
local terms energy: -281.297544
where:
bonds (distance) C4'-P energy: -50.932
bonds (distance) P-C4' energy: -60.769
flat angles C4'-P-C4' energy: -61.412
flat angles P-C4'-P energy: -37.557
tors. eta vs tors. theta energy: -70.627
Dist. restrs. and SS energy: 3.971 (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: 7
=====================================
Write number: 79
Temperature: 1.157143
Total energy: -905.048534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.048534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.341811 (E_RNA)
where:
Base-Base interactions energy: -624.042
where: short stacking energy: -259.287
Base-Backbone interact. energy: 0.177
local terms energy: -294.476459
where:
bonds (distance) C4'-P energy: -62.505
bonds (distance) P-C4' energy: -69.547
flat angles C4'-P-C4' energy: -56.481
flat angles P-C4'-P energy: -47.249
tors. eta vs tors. theta energy: -58.695
Dist. restrs. and SS energy: 13.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 79
Temperature: 1.221429
Total energy: -898.305292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.305292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.416439 (E_RNA)
where:
Base-Base interactions energy: -643.949
where: short stacking energy: -252.373
Base-Backbone interact. energy: -0.369
local terms energy: -259.098168
where:
bonds (distance) C4'-P energy: -47.986
bonds (distance) P-C4' energy: -56.389
flat angles C4'-P-C4' energy: -62.981
flat angles P-C4'-P energy: -27.704
tors. eta vs tors. theta energy: -64.038
Dist. restrs. and SS energy: 5.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 79
Temperature: 1.285714
Total energy: -831.567661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.567661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.807630 (E_RNA)
where:
Base-Base interactions energy: -603.096
where: short stacking energy: -246.522
Base-Backbone interact. energy: -1.507
local terms energy: -249.203739
where:
bonds (distance) C4'-P energy: -45.214
bonds (distance) P-C4' energy: -54.575
flat angles C4'-P-C4' energy: -53.795
flat angles P-C4'-P energy: -33.448
tors. eta vs tors. theta energy: -62.172
Dist. restrs. and SS energy: 22.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -691.738524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -691.738524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -723.581569 (E_RNA)
where:
Base-Base interactions energy: -500.475
where: short stacking energy: -224.751
Base-Backbone interact. energy: -0.582
local terms energy: -222.525156
where:
bonds (distance) C4'-P energy: -45.078
bonds (distance) P-C4' energy: -55.253
flat angles C4'-P-C4' energy: -59.651
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -38.185
Dist. restrs. and SS energy: 31.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -1092.797697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.797697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.129805 (E_RNA)
where:
Base-Base interactions energy: -754.964
where: short stacking energy: -308.790
Base-Backbone interact. energy: -1.333
local terms energy: -340.832875
where:
bonds (distance) C4'-P energy: -70.124
bonds (distance) P-C4' energy: -68.214
flat angles C4'-P-C4' energy: -69.610
flat angles P-C4'-P energy: -47.427
tors. eta vs tors. theta energy: -85.457
Dist. restrs. and SS energy: 4.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 80
Temperature: 0.964286
Total energy: -1090.833901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.833901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.881039 (E_RNA)
where:
Base-Base interactions energy: -763.028
where: short stacking energy: -345.789
Base-Backbone interact. energy: -0.335
local terms energy: -335.517983
where:
bonds (distance) C4'-P energy: -55.715
bonds (distance) P-C4' energy: -66.624
flat angles C4'-P-C4' energy: -73.247
flat angles P-C4'-P energy: -40.897
tors. eta vs tors. theta energy: -99.034
Dist. restrs. and SS energy: 8.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 80
Temperature: 1.028571
Total energy: -1008.024096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.024096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.965370 (E_RNA)
where:
Base-Base interactions energy: -723.775
where: short stacking energy: -283.665
Base-Backbone interact. energy: -0.293
local terms energy: -297.897924
where:
bonds (distance) C4'-P energy: -53.563
bonds (distance) P-C4' energy: -63.217
flat angles C4'-P-C4' energy: -64.053
flat angles P-C4'-P energy: -37.915
tors. eta vs tors. theta energy: -79.150
Dist. restrs. and SS energy: 13.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 80
Temperature: 1.092857
Total energy: -956.431727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.431727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.978630 (E_RNA)
where:
Base-Base interactions energy: -680.810
where: short stacking energy: -259.379
Base-Backbone interact. energy: -1.458
local terms energy: -277.710188
where:
bonds (distance) C4'-P energy: -52.754
bonds (distance) P-C4' energy: -67.376
flat angles C4'-P-C4' energy: -60.843
flat angles P-C4'-P energy: -34.102
tors. eta vs tors. theta energy: -62.635
Dist. restrs. and SS energy: 3.547 (S_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: 80
Temperature: 1.157143
Total energy: -900.492682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.492682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.365701 (E_RNA)
where:
Base-Base interactions energy: -619.681
where: short stacking energy: -265.527
Base-Backbone interact. energy: -0.018
local terms energy: -290.666561
where:
bonds (distance) C4'-P energy: -66.472
bonds (distance) P-C4' energy: -70.457
flat angles C4'-P-C4' energy: -57.042
flat angles P-C4'-P energy: -30.834
tors. eta vs tors. theta energy: -65.862
Dist. restrs. and SS energy: 9.873 (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: 80
Temperature: 1.221429
Total energy: -898.418606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.418606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.845888 (E_RNA)
where:
Base-Base interactions energy: -640.045
where: short stacking energy: -249.335
Base-Backbone interact. energy: 2.217
local terms energy: -271.018269
where:
bonds (distance) C4'-P energy: -51.284
bonds (distance) P-C4' energy: -57.548
flat angles C4'-P-C4' energy: -66.376
flat angles P-C4'-P energy: -32.670
tors. eta vs tors. theta energy: -63.140
Dist. restrs. and SS energy: 10.427 (S_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: 80
Temperature: 1.285714
Total energy: -821.294297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.294297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.807863 (E_RNA)
where:
Base-Base interactions energy: -579.408
where: short stacking energy: -229.274
Base-Backbone interact. energy: -0.289
local terms energy: -253.110294
where:
bonds (distance) C4'-P energy: -52.455
bonds (distance) P-C4' energy: -53.564
flat angles C4'-P-C4' energy: -56.540
flat angles P-C4'-P energy: -36.482
tors. eta vs tors. theta energy: -54.070
Dist. restrs. and SS energy: 11.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -659.139247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -659.139247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -686.903871 (E_RNA)
where:
Base-Base interactions energy: -483.036
where: short stacking energy: -180.008
Base-Backbone interact. energy: 2.719
local terms energy: -206.586722
where:
bonds (distance) C4'-P energy: -47.552
bonds (distance) P-C4' energy: -50.150
flat angles C4'-P-C4' energy: -45.442
flat angles P-C4'-P energy: -31.195
tors. eta vs tors. theta energy: -32.248
Dist. restrs. and SS energy: 27.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -1108.511648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.511648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.960794 (E_RNA)
where:
Base-Base interactions energy: -765.488
where: short stacking energy: -305.793
Base-Backbone interact. energy: -0.526
local terms energy: -346.946247
where:
bonds (distance) C4'-P energy: -67.111
bonds (distance) P-C4' energy: -73.289
flat angles C4'-P-C4' energy: -70.791
flat angles P-C4'-P energy: -50.480
tors. eta vs tors. theta energy: -85.275
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: 2, replica: 5
=====================================
Write number: 81
Temperature: 0.964286
Total energy: -1073.982546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.982546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.504096 (E_RNA)
where:
Base-Base interactions energy: -745.814
where: short stacking energy: -321.008
Base-Backbone interact. energy: -1.312
local terms energy: -334.377662
where:
bonds (distance) C4'-P energy: -68.189
bonds (distance) P-C4' energy: -58.062
flat angles C4'-P-C4' energy: -68.435
flat angles P-C4'-P energy: -45.734
tors. eta vs tors. theta energy: -93.958
Dist. restrs. and SS energy: 7.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 81
Temperature: 1.028571
Total energy: -983.291910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.291910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.758166 (E_RNA)
where:
Base-Base interactions energy: -687.711
where: short stacking energy: -300.943
Base-Backbone interact. energy: 0.495
local terms energy: -309.542588
where:
bonds (distance) C4'-P energy: -54.482
bonds (distance) P-C4' energy: -64.439
flat angles C4'-P-C4' energy: -67.712
flat angles P-C4'-P energy: -44.485
tors. eta vs tors. theta energy: -78.425
Dist. restrs. and SS energy: 13.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 81
Temperature: 1.092857
Total energy: -943.814350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.814350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.205437 (E_RNA)
where:
Base-Base interactions energy: -664.953
where: short stacking energy: -267.982
Base-Backbone interact. energy: 1.106
local terms energy: -285.358222
where:
bonds (distance) C4'-P energy: -60.624
bonds (distance) P-C4' energy: -51.228
flat angles C4'-P-C4' energy: -59.007
flat angles P-C4'-P energy: -47.346
tors. eta vs tors. theta energy: -67.154
Dist. restrs. and SS energy: 5.391 (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: 7
=====================================
Write number: 81
Temperature: 1.157143
Total energy: -866.037907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.037907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.892244 (E_RNA)
where:
Base-Base interactions energy: -608.044
where: short stacking energy: -253.949
Base-Backbone interact. energy: -0.596
local terms energy: -270.252462
where:
bonds (distance) C4'-P energy: -42.344
bonds (distance) P-C4' energy: -58.952
flat angles C4'-P-C4' energy: -58.853
flat angles P-C4'-P energy: -48.644
tors. eta vs tors. theta energy: -61.459
Dist. restrs. and SS energy: 12.854 (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: 8
=====================================
Write number: 81
Temperature: 1.221429
Total energy: -899.027999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.027999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.328776 (E_RNA)
where:
Base-Base interactions energy: -615.879
where: short stacking energy: -230.443
Base-Backbone interact. energy: -1.002
local terms energy: -285.447672
where:
bonds (distance) C4'-P energy: -52.090
bonds (distance) P-C4' energy: -69.688
flat angles C4'-P-C4' energy: -67.306
flat angles P-C4'-P energy: -35.410
tors. eta vs tors. theta energy: -60.953
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: 7, replica: 6
=====================================
Write number: 81
Temperature: 1.285714
Total energy: -802.213965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.213965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.011700 (E_RNA)
where:
Base-Base interactions energy: -555.049
where: short stacking energy: -237.670
Base-Backbone interact. energy: -2.646
local terms energy: -259.316906
where:
bonds (distance) C4'-P energy: -47.585
bonds (distance) P-C4' energy: -46.613
flat angles C4'-P-C4' energy: -61.489
flat angles P-C4'-P energy: -40.035
tors. eta vs tors. theta energy: -63.595
Dist. restrs. and SS energy: 14.798 (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: 1
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -676.077466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -676.077466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -697.254663 (E_RNA)
where:
Base-Base interactions energy: -467.276
where: short stacking energy: -185.036
Base-Backbone interact. energy: -1.263
local terms energy: -228.715983
where:
bonds (distance) C4'-P energy: -56.999
bonds (distance) P-C4' energy: -60.830
flat angles C4'-P-C4' energy: -56.063
flat angles P-C4'-P energy: -21.560
tors. eta vs tors. theta energy: -33.265
Dist. restrs. and SS energy: 21.177 (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: 5
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -1097.495625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.495625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.025287 (E_RNA)
where:
Base-Base interactions energy: -759.088
where: short stacking energy: -330.196
Base-Backbone interact. energy: -0.888
local terms energy: -351.049669
where:
bonds (distance) C4'-P energy: -63.151
bonds (distance) P-C4' energy: -78.796
flat angles C4'-P-C4' energy: -66.228
flat angles P-C4'-P energy: -45.924
tors. eta vs tors. theta energy: -96.950
Dist. restrs. and SS energy: 13.530 (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: 2
=====================================
Write number: 82
Temperature: 0.964286
Total energy: -1064.003597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.003597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.355925 (E_RNA)
where:
Base-Base interactions energy: -741.865
where: short stacking energy: -300.617
Base-Backbone interact. energy: -1.644
local terms energy: -325.873142
where:
bonds (distance) C4'-P energy: -65.199
bonds (distance) P-C4' energy: -57.716
flat angles C4'-P-C4' energy: -72.542
flat angles P-C4'-P energy: -54.133
tors. eta vs tors. theta energy: -76.283
Dist. restrs. and SS energy: 5.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 82
Temperature: 1.028571
Total energy: -1000.229653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.229653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.117127 (E_RNA)
where:
Base-Base interactions energy: -720.942
where: short stacking energy: -302.867
Base-Backbone interact. energy: -1.816
local terms energy: -293.359428
where:
bonds (distance) C4'-P energy: -51.038
bonds (distance) P-C4' energy: -60.660
flat angles C4'-P-C4' energy: -74.094
flat angles P-C4'-P energy: -42.356
tors. eta vs tors. theta energy: -65.211
Dist. restrs. and SS energy: 15.887 (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: 3
=====================================
Write number: 82
Temperature: 1.092857
Total energy: -982.573299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.573299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.945766 (E_RNA)
where:
Base-Base interactions energy: -709.239
where: short stacking energy: -285.550
Base-Backbone interact. energy: -0.939
local terms energy: -276.975485
where:
bonds (distance) C4'-P energy: -46.702
bonds (distance) P-C4' energy: -56.453
flat angles C4'-P-C4' energy: -54.831
flat angles P-C4'-P energy: -51.064
tors. eta vs tors. theta energy: -67.926
Dist. restrs. and SS energy: 4.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 82
Temperature: 1.157143
Total energy: -893.796516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.796516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.948454 (E_RNA)
where:
Base-Base interactions energy: -639.292
where: short stacking energy: -229.945
Base-Backbone interact. energy: -0.967
local terms energy: -257.690073
where:
bonds (distance) C4'-P energy: -50.696
bonds (distance) P-C4' energy: -56.103
flat angles C4'-P-C4' energy: -57.257
flat angles P-C4'-P energy: -30.444
tors. eta vs tors. theta energy: -63.189
Dist. restrs. and SS energy: 4.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 82
Temperature: 1.221429
Total energy: -844.115127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.115127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.627621 (E_RNA)
where:
Base-Base interactions energy: -608.967
where: short stacking energy: -238.947
Base-Backbone interact. energy: 0.210
local terms energy: -256.232699
where:
bonds (distance) C4'-P energy: -51.812
bonds (distance) P-C4' energy: -56.562
flat angles C4'-P-C4' energy: -57.489
flat angles P-C4'-P energy: -33.293
tors. eta vs tors. theta energy: -57.077
Dist. restrs. and SS energy: 19.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 82
Temperature: 1.285714
Total energy: -820.940778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.940778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.806825 (E_RNA)
where:
Base-Base interactions energy: -590.070
where: short stacking energy: -240.430
Base-Backbone interact. energy: -0.503
local terms energy: -245.233706
where:
bonds (distance) C4'-P energy: -55.134
bonds (distance) P-C4' energy: -44.512
flat angles C4'-P-C4' energy: -55.693
flat angles P-C4'-P energy: -34.137
tors. eta vs tors. theta energy: -55.757
Dist. restrs. and SS energy: 14.866 (S_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: 82
Temperature: 1.350000
Total energy: -773.740153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.740153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.953474 (E_RNA)
where:
Base-Base interactions energy: -542.397
where: short stacking energy: -213.235
Base-Backbone interact. energy: -0.269
local terms energy: -243.287538
where:
bonds (distance) C4'-P energy: -55.251
bonds (distance) P-C4' energy: -48.903
flat angles C4'-P-C4' energy: -48.198
flat angles P-C4'-P energy: -38.910
tors. eta vs tors. theta energy: -52.027
Dist. restrs. and SS energy: 12.213 (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: 83
Temperature: 0.900000
Total energy: -1092.652547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.652547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.156207 (E_RNA)
where:
Base-Base interactions energy: -757.573
where: short stacking energy: -338.720
Base-Backbone interact. energy: -0.004
local terms energy: -348.579407
where:
bonds (distance) C4'-P energy: -73.148
bonds (distance) P-C4' energy: -55.926
flat angles C4'-P-C4' energy: -66.217
flat angles P-C4'-P energy: -55.486
tors. eta vs tors. theta energy: -97.802
Dist. restrs. and SS energy: 13.504 (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: 2
=====================================
Write number: 83
Temperature: 0.964286
Total energy: -1090.424688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.424688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.127222 (E_RNA)
where:
Base-Base interactions energy: -752.935
where: short stacking energy: -320.055
Base-Backbone interact. energy: -1.098
local terms energy: -342.094345
where:
bonds (distance) C4'-P energy: -56.948
bonds (distance) P-C4' energy: -67.505
flat angles C4'-P-C4' energy: -78.564
flat angles P-C4'-P energy: -51.017
tors. eta vs tors. theta energy: -88.061
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: 3, replica: 4
=====================================
Write number: 83
Temperature: 1.028571
Total energy: -984.367877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.367877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.284762 (E_RNA)
where:
Base-Base interactions energy: -700.978
where: short stacking energy: -300.999
Base-Backbone interact. energy: -0.749
local terms energy: -295.557536
where:
bonds (distance) C4'-P energy: -65.288
bonds (distance) P-C4' energy: -52.642
flat angles C4'-P-C4' energy: -54.789
flat angles P-C4'-P energy: -50.148
tors. eta vs tors. theta energy: -72.690
Dist. restrs. and SS energy: 12.917 (S_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: 83
Temperature: 1.092857
Total energy: -954.048772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.048772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.553015 (E_RNA)
where:
Base-Base interactions energy: -656.546
where: short stacking energy: -250.111
Base-Backbone interact. energy: 0.361
local terms energy: -302.368528
where:
bonds (distance) C4'-P energy: -63.642
bonds (distance) P-C4' energy: -62.318
flat angles C4'-P-C4' energy: -61.050
flat angles P-C4'-P energy: -44.114
tors. eta vs tors. theta energy: -71.245
Dist. restrs. and SS energy: 4.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 83
Temperature: 1.157143
Total energy: -935.295198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.295198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.410126 (E_RNA)
where:
Base-Base interactions energy: -653.403
where: short stacking energy: -257.071
Base-Backbone interact. energy: -0.545
local terms energy: -286.461512
where:
bonds (distance) C4'-P energy: -47.144
bonds (distance) P-C4' energy: -66.374
flat angles C4'-P-C4' energy: -67.836
flat angles P-C4'-P energy: -36.429
tors. eta vs tors. theta energy: -68.679
Dist. restrs. and SS energy: 5.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 83
Temperature: 1.221429
Total energy: -818.682384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.682384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.465422 (E_RNA)
where:
Base-Base interactions energy: -585.836
where: short stacking energy: -225.178
Base-Backbone interact. energy: -0.186
local terms energy: -244.442747
where:
bonds (distance) C4'-P energy: -56.124
bonds (distance) P-C4' energy: -56.697
flat angles C4'-P-C4' energy: -54.829
flat angles P-C4'-P energy: -31.666
tors. eta vs tors. theta energy: -45.127
Dist. restrs. and SS energy: 11.783 (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: 7
=====================================
Write number: 83
Temperature: 1.285714
Total energy: -781.500942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.500942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.625973 (E_RNA)
where:
Base-Base interactions energy: -564.328
where: short stacking energy: -223.628
Base-Backbone interact. energy: 1.344
local terms energy: -241.899107
where:
bonds (distance) C4'-P energy: -50.655
bonds (distance) P-C4' energy: -62.684
flat angles C4'-P-C4' energy: -56.748
flat angles P-C4'-P energy: -24.186
tors. eta vs tors. theta energy: -47.625
Dist. restrs. and SS energy: 21.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -772.004389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.004389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.834171 (E_RNA)
where:
Base-Base interactions energy: -507.691
where: short stacking energy: -207.475
Base-Backbone interact. energy: -0.530
local terms energy: -284.613228
where:
bonds (distance) C4'-P energy: -62.903
bonds (distance) P-C4' energy: -66.408
flat angles C4'-P-C4' energy: -53.901
flat angles P-C4'-P energy: -45.155
tors. eta vs tors. theta energy: -56.247
Dist. restrs. and SS energy: 20.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -1119.604809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.604809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.965940 (E_RNA)
where:
Base-Base interactions energy: -789.022
where: short stacking energy: -328.347
Base-Backbone interact. energy: -0.383
local terms energy: -334.587946
where:
bonds (distance) C4'-P energy: -60.937
bonds (distance) P-C4' energy: -66.409
flat angles C4'-P-C4' energy: -74.549
flat angles P-C4'-P energy: -40.208
tors. eta vs tors. theta energy: -92.486
Dist. restrs. and SS energy: 4.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 84
Temperature: 0.964286
Total energy: -1097.995175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.995175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.208773 (E_RNA)
where:
Base-Base interactions energy: -766.843
where: short stacking energy: -336.163
Base-Backbone interact. energy: -1.442
local terms energy: -341.923102
where:
bonds (distance) C4'-P energy: -60.855
bonds (distance) P-C4' energy: -71.552
flat angles C4'-P-C4' energy: -69.467
flat angles P-C4'-P energy: -42.627
tors. eta vs tors. theta energy: -97.422
Dist. restrs. and SS energy: 12.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 84
Temperature: 1.028571
Total energy: -992.941957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.941957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.268158 (E_RNA)
where:
Base-Base interactions energy: -713.773
where: short stacking energy: -310.551
Base-Backbone interact. energy: -2.390
local terms energy: -297.105857
where:
bonds (distance) C4'-P energy: -55.723
bonds (distance) P-C4' energy: -65.633
flat angles C4'-P-C4' energy: -68.295
flat angles P-C4'-P energy: -38.118
tors. eta vs tors. theta energy: -69.335
Dist. restrs. and SS energy: 20.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 84
Temperature: 1.092857
Total energy: -955.151898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.151898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.072565 (E_RNA)
where:
Base-Base interactions energy: -655.005
where: short stacking energy: -265.045
Base-Backbone interact. energy: -0.521
local terms energy: -303.546447
where:
bonds (distance) C4'-P energy: -52.069
bonds (distance) P-C4' energy: -62.486
flat angles C4'-P-C4' energy: -66.129
flat angles P-C4'-P energy: -50.094
tors. eta vs tors. theta energy: -72.767
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: 5, replica: 6
=====================================
Write number: 84
Temperature: 1.157143
Total energy: -876.953034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.953034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.452285 (E_RNA)
where:
Base-Base interactions energy: -628.610
where: short stacking energy: -254.798
Base-Backbone interact. energy: -0.794
local terms energy: -266.048841
where:
bonds (distance) C4'-P energy: -47.755
bonds (distance) P-C4' energy: -61.622
flat angles C4'-P-C4' energy: -58.059
flat angles P-C4'-P energy: -25.816
tors. eta vs tors. theta energy: -72.797
Dist. restrs. and SS energy: 18.499 (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: 8
=====================================
Write number: 84
Temperature: 1.221429
Total energy: -888.621213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.621213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.171651 (E_RNA)
where:
Base-Base interactions energy: -626.425
where: short stacking energy: -244.473
Base-Backbone interact. energy: -1.681
local terms energy: -265.065630
where:
bonds (distance) C4'-P energy: -49.777
bonds (distance) P-C4' energy: -68.216
flat angles C4'-P-C4' energy: -48.989
flat angles P-C4'-P energy: -30.832
tors. eta vs tors. theta energy: -67.252
Dist. restrs. and SS energy: 4.550 (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: 7
=====================================
Write number: 84
Temperature: 1.285714
Total energy: -818.417232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.417232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.946353 (E_RNA)
where:
Base-Base interactions energy: -568.812
where: short stacking energy: -227.362
Base-Backbone interact. energy: 0.019
local terms energy: -269.170955
where:
bonds (distance) C4'-P energy: -47.668
bonds (distance) P-C4' energy: -71.406
flat angles C4'-P-C4' energy: -58.818
flat angles P-C4'-P energy: -34.947
tors. eta vs tors. theta energy: -56.333
Dist. restrs. and SS energy: 19.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -762.985384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.985384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.157929 (E_RNA)
where:
Base-Base interactions energy: -542.697
where: short stacking energy: -206.164
Base-Backbone interact. energy: -1.813
local terms energy: -232.647567
where:
bonds (distance) C4'-P energy: -50.878
bonds (distance) P-C4' energy: -57.741
flat angles C4'-P-C4' energy: -55.789
flat angles P-C4'-P energy: -30.202
tors. eta vs tors. theta energy: -38.038
Dist. restrs. and SS energy: 14.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -1121.454522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.454522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.432276 (E_RNA)
where:
Base-Base interactions energy: -777.646
where: short stacking energy: -328.389
Base-Backbone interact. energy: -0.846
local terms energy: -349.395200
where:
bonds (distance) C4'-P energy: -64.125
bonds (distance) P-C4' energy: -67.697
flat angles C4'-P-C4' energy: -73.603
flat angles P-C4'-P energy: -52.383
tors. eta vs tors. theta energy: -91.587
Dist. restrs. and SS energy: 5.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 85
Temperature: 0.964286
Total energy: -1067.464757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.464757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.134017 (E_RNA)
where:
Base-Base interactions energy: -740.641
where: short stacking energy: -321.518
Base-Backbone interact. energy: -0.770
local terms energy: -336.722842
where:
bonds (distance) C4'-P energy: -70.169
bonds (distance) P-C4' energy: -56.927
flat angles C4'-P-C4' energy: -72.383
flat angles P-C4'-P energy: -44.522
tors. eta vs tors. theta energy: -92.722
Dist. restrs. and SS energy: 10.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 85
Temperature: 1.028571
Total energy: -989.463775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.463775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.909696 (E_RNA)
where:
Base-Base interactions energy: -701.614
where: short stacking energy: -312.093
Base-Backbone interact. energy: -0.621
local terms energy: -302.675096
where:
bonds (distance) C4'-P energy: -62.615
bonds (distance) P-C4' energy: -53.139
flat angles C4'-P-C4' energy: -66.680
flat angles P-C4'-P energy: -52.018
tors. eta vs tors. theta energy: -68.224
Dist. restrs. and SS energy: 15.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 85
Temperature: 1.092857
Total energy: -966.513045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.513045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.504954 (E_RNA)
where:
Base-Base interactions energy: -694.882
where: short stacking energy: -278.663
Base-Backbone interact. energy: -2.131
local terms energy: -272.492073
where:
bonds (distance) C4'-P energy: -59.785
bonds (distance) P-C4' energy: -52.453
flat angles C4'-P-C4' energy: -54.379
flat angles P-C4'-P energy: -32.664
tors. eta vs tors. theta energy: -73.211
Dist. restrs. and SS energy: 2.992 (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: 6
=====================================
Write number: 85
Temperature: 1.157143
Total energy: -854.425540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.425540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.327707 (E_RNA)
where:
Base-Base interactions energy: -596.553
where: short stacking energy: -250.851
Base-Backbone interact. energy: 2.107
local terms energy: -281.881424
where:
bonds (distance) C4'-P energy: -60.979
bonds (distance) P-C4' energy: -62.714
flat angles C4'-P-C4' energy: -61.360
flat angles P-C4'-P energy: -32.635
tors. eta vs tors. theta energy: -64.193
Dist. restrs. and SS energy: 21.902 (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: 85
Temperature: 1.221429
Total energy: -867.055093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.055093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.095212 (E_RNA)
where:
Base-Base interactions energy: -607.874
where: short stacking energy: -255.065
Base-Backbone interact. energy: -0.780
local terms energy: -273.440775
where:
bonds (distance) C4'-P energy: -51.589
bonds (distance) P-C4' energy: -63.931
flat angles C4'-P-C4' energy: -55.962
flat angles P-C4'-P energy: -39.882
tors. eta vs tors. theta energy: -62.076
Dist. restrs. and SS energy: 15.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 85
Temperature: 1.285714
Total energy: -838.015182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.015182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -848.499891 (E_RNA)
where:
Base-Base interactions energy: -613.620
where: short stacking energy: -246.674
Base-Backbone interact. energy: -1.040
local terms energy: -233.839896
where:
bonds (distance) C4'-P energy: -45.145
bonds (distance) P-C4' energy: -62.724
flat angles C4'-P-C4' energy: -42.616
flat angles P-C4'-P energy: -28.772
tors. eta vs tors. theta energy: -54.582
Dist. restrs. and SS energy: 10.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -742.087289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.087289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.905861 (E_RNA)
where:
Base-Base interactions energy: -531.193
where: short stacking energy: -227.013
Base-Backbone interact. energy: 0.197
local terms energy: -229.910174
where:
bonds (distance) C4'-P energy: -62.354
bonds (distance) P-C4' energy: -44.658
flat angles C4'-P-C4' energy: -56.728
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -42.978
Dist. restrs. and SS energy: 18.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -1123.513708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.513708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.651125 (E_RNA)
where:
Base-Base interactions energy: -792.930
where: short stacking energy: -344.281
Base-Backbone interact. energy: -1.161
local terms energy: -334.559610
where:
bonds (distance) C4'-P energy: -69.673
bonds (distance) P-C4' energy: -70.866
flat angles C4'-P-C4' energy: -68.222
flat angles P-C4'-P energy: -35.072
tors. eta vs tors. theta energy: -90.726
Dist. restrs. and SS energy: 5.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 86
Temperature: 0.964286
Total energy: -1074.220048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.220048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.163321 (E_RNA)
where:
Base-Base interactions energy: -760.155
where: short stacking energy: -329.461
Base-Backbone interact. energy: -1.777
local terms energy: -322.232301
where:
bonds (distance) C4'-P energy: -56.257
bonds (distance) P-C4' energy: -60.946
flat angles C4'-P-C4' energy: -68.856
flat angles P-C4'-P energy: -42.283
tors. eta vs tors. theta energy: -93.891
Dist. restrs. and SS energy: 9.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 86
Temperature: 1.028571
Total energy: -975.921241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.921241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.593748 (E_RNA)
where:
Base-Base interactions energy: -690.780
where: short stacking energy: -296.869
Base-Backbone interact. energy: -0.644
local terms energy: -297.169893
where:
bonds (distance) C4'-P energy: -53.401
bonds (distance) P-C4' energy: -64.242
flat angles C4'-P-C4' energy: -70.616
flat angles P-C4'-P energy: -46.240
tors. eta vs tors. theta energy: -62.671
Dist. restrs. and SS energy: 12.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 86
Temperature: 1.092857
Total energy: -961.286621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.286621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.410526 (E_RNA)
where:
Base-Base interactions energy: -671.090
where: short stacking energy: -274.433
Base-Backbone interact. energy: 0.094
local terms energy: -296.414480
where:
bonds (distance) C4'-P energy: -45.218
bonds (distance) P-C4' energy: -67.245
flat angles C4'-P-C4' energy: -65.503
flat angles P-C4'-P energy: -44.148
tors. eta vs tors. theta energy: -74.301
Dist. restrs. and SS energy: 6.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 86
Temperature: 1.157143
Total energy: -870.871177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.871177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.281680 (E_RNA)
where:
Base-Base interactions energy: -597.351
where: short stacking energy: -249.112
Base-Backbone interact. energy: -3.368
local terms energy: -278.562523
where:
bonds (distance) C4'-P energy: -51.943
bonds (distance) P-C4' energy: -63.431
flat angles C4'-P-C4' energy: -66.205
flat angles P-C4'-P energy: -34.514
tors. eta vs tors. theta energy: -62.470
Dist. restrs. and SS energy: 8.411 (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: 86
Temperature: 1.221429
Total energy: -830.096760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.096760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.593265 (E_RNA)
where:
Base-Base interactions energy: -571.738
where: short stacking energy: -219.343
Base-Backbone interact. energy: -1.087
local terms energy: -270.767651
where:
bonds (distance) C4'-P energy: -51.568
bonds (distance) P-C4' energy: -61.400
flat angles C4'-P-C4' energy: -59.708
flat angles P-C4'-P energy: -50.754
tors. eta vs tors. theta energy: -47.337
Dist. restrs. and SS energy: 13.497 (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: 7
=====================================
Write number: 86
Temperature: 1.285714
Total energy: -851.203398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.203398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.690634 (E_RNA)
where:
Base-Base interactions energy: -623.936
where: short stacking energy: -249.554
Base-Backbone interact. energy: -0.808
local terms energy: -235.947475
where:
bonds (distance) C4'-P energy: -54.050
bonds (distance) P-C4' energy: -39.735
flat angles C4'-P-C4' energy: -53.995
flat angles P-C4'-P energy: -30.302
tors. eta vs tors. theta energy: -57.866
Dist. restrs. and SS energy: 9.487 (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: 1
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -749.994908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.994908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.796295 (E_RNA)
where:
Base-Base interactions energy: -515.629
where: short stacking energy: -198.756
Base-Backbone interact. energy: -2.719
local terms energy: -250.448344
where:
bonds (distance) C4'-P energy: -46.538
bonds (distance) P-C4' energy: -61.895
flat angles C4'-P-C4' energy: -48.876
flat angles P-C4'-P energy: -41.273
tors. eta vs tors. theta energy: -51.867
Dist. restrs. and SS energy: 18.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -1123.898340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.898340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.480781 (E_RNA)
where:
Base-Base interactions energy: -792.939
where: short stacking energy: -327.888
Base-Backbone interact. energy: -0.292
local terms energy: -334.250368
where:
bonds (distance) C4'-P energy: -65.083
bonds (distance) P-C4' energy: -65.143
flat angles C4'-P-C4' energy: -68.792
flat angles P-C4'-P energy: -46.332
tors. eta vs tors. theta energy: -88.900
Dist. restrs. and SS energy: 3.582 (S_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: 0.964286
Total energy: -1091.088135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.088135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.998411 (E_RNA)
where:
Base-Base interactions energy: -763.942
where: short stacking energy: -317.750
Base-Backbone interact. energy: -0.919
local terms energy: -334.137303
where:
bonds (distance) C4'-P energy: -68.608
bonds (distance) P-C4' energy: -58.079
flat angles C4'-P-C4' energy: -66.166
flat angles P-C4'-P energy: -45.449
tors. eta vs tors. theta energy: -95.836
Dist. restrs. and SS energy: 7.910 (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: 4
=====================================
Write number: 87
Temperature: 1.028571
Total energy: -974.699530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.699530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.516172 (E_RNA)
where:
Base-Base interactions energy: -698.275
where: short stacking energy: -301.147
Base-Backbone interact. energy: 0.060
local terms energy: -291.301197
where:
bonds (distance) C4'-P energy: -52.870
bonds (distance) P-C4' energy: -60.764
flat angles C4'-P-C4' energy: -70.987
flat angles P-C4'-P energy: -38.077
tors. eta vs tors. theta energy: -68.603
Dist. restrs. and SS energy: 14.817 (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: 3
=====================================
Write number: 87
Temperature: 1.092857
Total energy: -968.264051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.264051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.470813 (E_RNA)
where:
Base-Base interactions energy: -671.107
where: short stacking energy: -269.180
Base-Backbone interact. energy: -0.407
local terms energy: -306.956391
where:
bonds (distance) C4'-P energy: -78.303
bonds (distance) P-C4' energy: -65.090
flat angles C4'-P-C4' energy: -64.786
flat angles P-C4'-P energy: -33.329
tors. eta vs tors. theta energy: -65.448
Dist. restrs. and SS energy: 10.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 87
Temperature: 1.157143
Total energy: -909.909128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.909128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.690968 (E_RNA)
where:
Base-Base interactions energy: -639.596
where: short stacking energy: -272.811
Base-Backbone interact. energy: 1.209
local terms energy: -277.304128
where:
bonds (distance) C4'-P energy: -55.651
bonds (distance) P-C4' energy: -58.847
flat angles C4'-P-C4' energy: -55.937
flat angles P-C4'-P energy: -35.351
tors. eta vs tors. theta energy: -71.518
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: 6, replica: 7
=====================================
Write number: 87
Temperature: 1.221429
Total energy: -872.244878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.244878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.648843 (E_RNA)
where:
Base-Base interactions energy: -620.888
where: short stacking energy: -239.939
Base-Backbone interact. energy: -2.422
local terms energy: -261.338302
where:
bonds (distance) C4'-P energy: -45.958
bonds (distance) P-C4' energy: -61.579
flat angles C4'-P-C4' energy: -57.233
flat angles P-C4'-P energy: -34.275
tors. eta vs tors. theta energy: -62.295
Dist. restrs. and SS energy: 12.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 87
Temperature: 1.285714
Total energy: -782.147746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.147746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.606196 (E_RNA)
where:
Base-Base interactions energy: -560.113
where: short stacking energy: -228.863
Base-Backbone interact. energy: -0.343
local terms energy: -241.150582
where:
bonds (distance) C4'-P energy: -48.281
bonds (distance) P-C4' energy: -63.211
flat angles C4'-P-C4' energy: -44.324
flat angles P-C4'-P energy: -31.021
tors. eta vs tors. theta energy: -54.314
Dist. restrs. and SS energy: 19.458 (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: 1
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -748.848560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.848560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.217127 (E_RNA)
where:
Base-Base interactions energy: -520.087
where: short stacking energy: -200.475
Base-Backbone interact. energy: -1.293
local terms energy: -241.836990
where:
bonds (distance) C4'-P energy: -48.341
bonds (distance) P-C4' energy: -62.089
flat angles C4'-P-C4' energy: -48.948
flat angles P-C4'-P energy: -28.101
tors. eta vs tors. theta energy: -54.358
Dist. restrs. and SS energy: 14.369 (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: 2
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -1148.318866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.318866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.188932 (E_RNA)
where:
Base-Base interactions energy: -797.124
where: short stacking energy: -338.228
Base-Backbone interact. energy: -0.472
local terms energy: -354.592007
where:
bonds (distance) C4'-P energy: -67.497
bonds (distance) P-C4' energy: -71.222
flat angles C4'-P-C4' energy: -72.358
flat angles P-C4'-P energy: -48.280
tors. eta vs tors. theta energy: -95.234
Dist. restrs. and SS energy: 3.870 (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: 88
Temperature: 0.964286
Total energy: -1087.062725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.062725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.332203 (E_RNA)
where:
Base-Base interactions energy: -758.972
where: short stacking energy: -341.396
Base-Backbone interact. energy: -0.485
local terms energy: -335.875442
where:
bonds (distance) C4'-P energy: -59.766
bonds (distance) P-C4' energy: -69.984
flat angles C4'-P-C4' energy: -68.529
flat angles P-C4'-P energy: -45.279
tors. eta vs tors. theta energy: -92.318
Dist. restrs. and SS energy: 8.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 88
Temperature: 1.028571
Total energy: -1022.747957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.747957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.140089 (E_RNA)
where:
Base-Base interactions energy: -721.833
where: short stacking energy: -295.979
Base-Backbone interact. energy: -1.346
local terms energy: -303.960485
where:
bonds (distance) C4'-P energy: -56.131
bonds (distance) P-C4' energy: -61.310
flat angles C4'-P-C4' energy: -59.336
flat angles P-C4'-P energy: -49.693
tors. eta vs tors. theta energy: -77.491
Dist. restrs. and SS energy: 4.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 88
Temperature: 1.092857
Total energy: -945.522627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.522627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.544991 (E_RNA)
where:
Base-Base interactions energy: -676.094
where: short stacking energy: -269.491
Base-Backbone interact. energy: 1.027
local terms energy: -285.478344
where:
bonds (distance) C4'-P energy: -64.477
bonds (distance) P-C4' energy: -65.622
flat angles C4'-P-C4' energy: -48.281
flat angles P-C4'-P energy: -46.242
tors. eta vs tors. theta energy: -60.856
Dist. restrs. and SS energy: 15.022 (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: 8
=====================================
Write number: 88
Temperature: 1.157143
Total energy: -904.455955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.455955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.474795 (E_RNA)
where:
Base-Base interactions energy: -652.241
where: short stacking energy: -280.677
Base-Backbone interact. energy: -1.945
local terms energy: -260.289329
where:
bonds (distance) C4'-P energy: -46.352
bonds (distance) P-C4' energy: -51.783
flat angles C4'-P-C4' energy: -60.064
flat angles P-C4'-P energy: -36.540
tors. eta vs tors. theta energy: -65.550
Dist. restrs. and SS energy: 10.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 88
Temperature: 1.221429
Total energy: -861.559128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.559128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.448587 (E_RNA)
where:
Base-Base interactions energy: -601.366
where: short stacking energy: -222.874
Base-Backbone interact. energy: 0.495
local terms energy: -268.106316
where:
bonds (distance) C4'-P energy: -55.650
bonds (distance) P-C4' energy: -62.610
flat angles C4'-P-C4' energy: -64.832
flat angles P-C4'-P energy: -32.116
tors. eta vs tors. theta energy: -52.898
Dist. restrs. and SS energy: 6.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 88
Temperature: 1.285714
Total energy: -741.702751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.702751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.389596 (E_RNA)
where:
Base-Base interactions energy: -523.227
where: short stacking energy: -210.523
Base-Backbone interact. energy: 0.513
local terms energy: -245.675508
where:
bonds (distance) C4'-P energy: -45.630
bonds (distance) P-C4' energy: -62.868
flat angles C4'-P-C4' energy: -53.382
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -61.530
Dist. restrs. and SS energy: 26.687 (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: 6
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -790.727392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.727392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.947649 (E_RNA)
where:
Base-Base interactions energy: -569.419
where: short stacking energy: -233.365
Base-Backbone interact. energy: -0.091
local terms energy: -241.438106
where:
bonds (distance) C4'-P energy: -47.599
bonds (distance) P-C4' energy: -52.476
flat angles C4'-P-C4' energy: -45.323
flat angles P-C4'-P energy: -36.175
tors. eta vs tors. theta energy: -59.864
Dist. restrs. and SS energy: 20.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -1147.269400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.269400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.254032 (E_RNA)
where:
Base-Base interactions energy: -804.932
where: short stacking energy: -341.718
Base-Backbone interact. energy: -1.473
local terms energy: -344.848452
where:
bonds (distance) C4'-P energy: -63.280
bonds (distance) P-C4' energy: -58.362
flat angles C4'-P-C4' energy: -71.701
flat angles P-C4'-P energy: -57.206
tors. eta vs tors. theta energy: -94.299
Dist. restrs. and SS energy: 3.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 89
Temperature: 0.964286
Total energy: -1094.150447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.150447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.283446 (E_RNA)
where:
Base-Base interactions energy: -745.961
where: short stacking energy: -330.342
Base-Backbone interact. energy: -0.648
local terms energy: -353.673889
where:
bonds (distance) C4'-P energy: -69.195
bonds (distance) P-C4' energy: -70.358
flat angles C4'-P-C4' energy: -74.920
flat angles P-C4'-P energy: -44.784
tors. eta vs tors. theta energy: -94.417
Dist. restrs. and SS energy: 6.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 89
Temperature: 1.028571
Total energy: -1024.599417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.599417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.460749 (E_RNA)
where:
Base-Base interactions energy: -710.927
where: short stacking energy: -282.537
Base-Backbone interact. energy: 1.161
local terms energy: -317.695271
where:
bonds (distance) C4'-P energy: -61.951
bonds (distance) P-C4' energy: -67.695
flat angles C4'-P-C4' energy: -65.456
flat angles P-C4'-P energy: -45.576
tors. eta vs tors. theta energy: -77.017
Dist. restrs. and SS energy: 2.861 (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: 4
=====================================
Write number: 89
Temperature: 1.092857
Total energy: -929.627559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.627559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.902069 (E_RNA)
where:
Base-Base interactions energy: -654.365
where: short stacking energy: -270.102
Base-Backbone interact. energy: -0.604
local terms energy: -289.933697
where:
bonds (distance) C4'-P energy: -60.193
bonds (distance) P-C4' energy: -59.185
flat angles C4'-P-C4' energy: -60.505
flat angles P-C4'-P energy: -40.877
tors. eta vs tors. theta energy: -69.174
Dist. restrs. and SS energy: 15.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 89
Temperature: 1.157143
Total energy: -910.349708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.349708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.510930 (E_RNA)
where:
Base-Base interactions energy: -642.784
where: short stacking energy: -268.036
Base-Backbone interact. energy: -0.133
local terms energy: -283.594499
where:
bonds (distance) C4'-P energy: -61.605
bonds (distance) P-C4' energy: -63.625
flat angles C4'-P-C4' energy: -49.395
flat angles P-C4'-P energy: -41.567
tors. eta vs tors. theta energy: -67.402
Dist. restrs. and SS energy: 16.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 89
Temperature: 1.221429
Total energy: -886.163074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.163074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.769117 (E_RNA)
where:
Base-Base interactions energy: -636.428
where: short stacking energy: -243.391
Base-Backbone interact. energy: 1.452
local terms energy: -261.793625
where:
bonds (distance) C4'-P energy: -43.135
bonds (distance) P-C4' energy: -53.876
flat angles C4'-P-C4' energy: -65.230
flat angles P-C4'-P energy: -32.698
tors. eta vs tors. theta energy: -66.856
Dist. restrs. and SS energy: 10.606 (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: 89
Temperature: 1.285714
Total energy: -774.014201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.014201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.285363 (E_RNA)
where:
Base-Base interactions energy: -563.594
where: short stacking energy: -220.730
Base-Backbone interact. energy: -0.812
local terms energy: -222.879644
where:
bonds (distance) C4'-P energy: -40.183
bonds (distance) P-C4' energy: -49.505
flat angles C4'-P-C4' energy: -48.151
flat angles P-C4'-P energy: -34.283
tors. eta vs tors. theta energy: -50.757
Dist. restrs. and SS energy: 13.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -784.692635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.692635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.476942 (E_RNA)
where:
Base-Base interactions energy: -567.630
where: short stacking energy: -230.432
Base-Backbone interact. energy: 2.305
local terms energy: -233.152303
where:
bonds (distance) C4'-P energy: -55.042
bonds (distance) P-C4' energy: -41.801
flat angles C4'-P-C4' energy: -54.914
flat angles P-C4'-P energy: -30.051
tors. eta vs tors. theta energy: -51.344
Dist. restrs. and SS energy: 13.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -1145.869361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.869361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.678440 (E_RNA)
where:
Base-Base interactions energy: -808.575
where: short stacking energy: -328.915
Base-Backbone interact. energy: -4.500
local terms energy: -336.603412
where:
bonds (distance) C4'-P energy: -60.758
bonds (distance) P-C4' energy: -72.188
flat angles C4'-P-C4' energy: -73.278
flat angles P-C4'-P energy: -39.494
tors. eta vs tors. theta energy: -90.885
Dist. restrs. and SS energy: 3.809 (S_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: 90
Temperature: 0.964286
Total energy: -1084.447536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.447536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.364461 (E_RNA)
where:
Base-Base interactions energy: -749.843
where: short stacking energy: -329.940
Base-Backbone interact. energy: -1.074
local terms energy: -340.447193
where:
bonds (distance) C4'-P energy: -63.517
bonds (distance) P-C4' energy: -70.613
flat angles C4'-P-C4' energy: -68.550
flat angles P-C4'-P energy: -42.652
tors. eta vs tors. theta energy: -95.115
Dist. restrs. and SS energy: 6.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 90
Temperature: 1.028571
Total energy: -1033.067046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.067046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.644322 (E_RNA)
where:
Base-Base interactions energy: -717.845
where: short stacking energy: -293.524
Base-Backbone interact. energy: -0.548
local terms energy: -318.250773
where:
bonds (distance) C4'-P energy: -52.395
bonds (distance) P-C4' energy: -55.933
flat angles C4'-P-C4' energy: -76.304
flat angles P-C4'-P energy: -57.680
tors. eta vs tors. theta energy: -75.938
Dist. restrs. and SS energy: 3.577 (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: 4
=====================================
Write number: 90
Temperature: 1.092857
Total energy: -930.912573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.912573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.773617 (E_RNA)
where:
Base-Base interactions energy: -664.053
where: short stacking energy: -274.025
Base-Backbone interact. energy: -1.217
local terms energy: -277.503930
where:
bonds (distance) C4'-P energy: -59.760
bonds (distance) P-C4' energy: -54.849
flat angles C4'-P-C4' energy: -60.299
flat angles P-C4'-P energy: -40.153
tors. eta vs tors. theta energy: -62.443
Dist. restrs. and SS energy: 11.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 90
Temperature: 1.157143
Total energy: -912.672116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.672116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.425829 (E_RNA)
where:
Base-Base interactions energy: -640.967
where: short stacking energy: -259.770
Base-Backbone interact. energy: -0.059
local terms energy: -283.399544
where:
bonds (distance) C4'-P energy: -48.525
bonds (distance) P-C4' energy: -55.691
flat angles C4'-P-C4' energy: -68.007
flat angles P-C4'-P energy: -37.545
tors. eta vs tors. theta energy: -73.633
Dist. restrs. and SS energy: 11.754 (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: 90
Temperature: 1.221429
Total energy: -909.600879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.600879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.916779 (E_RNA)
where:
Base-Base interactions energy: -633.498
where: short stacking energy: -258.926
Base-Backbone interact. energy: -0.153
local terms energy: -288.265089
where:
bonds (distance) C4'-P energy: -58.673
bonds (distance) P-C4' energy: -58.702
flat angles C4'-P-C4' energy: -67.976
flat angles P-C4'-P energy: -34.280
tors. eta vs tors. theta energy: -68.635
Dist. restrs. and SS energy: 12.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 90
Temperature: 1.285714
Total energy: -802.333067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.333067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.971879 (E_RNA)
where:
Base-Base interactions energy: -569.776
where: short stacking energy: -237.357
Base-Backbone interact. energy: -2.603
local terms energy: -246.592299
where:
bonds (distance) C4'-P energy: -49.708
bonds (distance) P-C4' energy: -56.509
flat angles C4'-P-C4' energy: -47.437
flat angles P-C4'-P energy: -36.430
tors. eta vs tors. theta energy: -56.509
Dist. restrs. and SS energy: 16.639 (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: 1
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -747.488033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.488033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.879594 (E_RNA)
where:
Base-Base interactions energy: -534.527
where: short stacking energy: -223.017
Base-Backbone interact. energy: -1.925
local terms energy: -227.428191
where:
bonds (distance) C4'-P energy: -46.939
bonds (distance) P-C4' energy: -49.781
flat angles C4'-P-C4' energy: -45.629
flat angles P-C4'-P energy: -36.128
tors. eta vs tors. theta energy: -48.952
Dist. restrs. and SS energy: 16.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -1129.644236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.644236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.152419 (E_RNA)
where:
Base-Base interactions energy: -778.560
where: short stacking energy: -330.318
Base-Backbone interact. energy: -0.965
local terms energy: -355.627777
where:
bonds (distance) C4'-P energy: -67.101
bonds (distance) P-C4' energy: -75.788
flat angles C4'-P-C4' energy: -73.481
flat angles P-C4'-P energy: -50.422
tors. eta vs tors. theta energy: -88.836
Dist. restrs. and SS energy: 5.508 (S_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: 0.964286
Total energy: -1090.885091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.885091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.390770 (E_RNA)
where:
Base-Base interactions energy: -753.953
where: short stacking energy: -326.149
Base-Backbone interact. energy: -0.407
local terms energy: -344.030993
where:
bonds (distance) C4'-P energy: -52.009
bonds (distance) P-C4' energy: -66.962
flat angles C4'-P-C4' energy: -70.766
flat angles P-C4'-P energy: -56.293
tors. eta vs tors. theta energy: -98.001
Dist. restrs. and SS energy: 7.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 91
Temperature: 1.028571
Total energy: -1035.111250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.111250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.967511 (E_RNA)
where:
Base-Base interactions energy: -720.895
where: short stacking energy: -298.995
Base-Backbone interact. energy: -1.681
local terms energy: -316.391354
where:
bonds (distance) C4'-P energy: -56.662
bonds (distance) P-C4' energy: -60.523
flat angles C4'-P-C4' energy: -67.897
flat angles P-C4'-P energy: -44.168
tors. eta vs tors. theta energy: -87.143
Dist. restrs. and SS energy: 3.856 (S_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: 91
Temperature: 1.092857
Total energy: -945.216355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.216355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.276109 (E_RNA)
where:
Base-Base interactions energy: -673.235
where: short stacking energy: -283.977
Base-Backbone interact. energy: -0.899
local terms energy: -279.141889
where:
bonds (distance) C4'-P energy: -52.638
bonds (distance) P-C4' energy: -61.962
flat angles C4'-P-C4' energy: -60.013
flat angles P-C4'-P energy: -36.284
tors. eta vs tors. theta energy: -68.245
Dist. restrs. and SS energy: 8.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 91
Temperature: 1.157143
Total energy: -917.858611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.858611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.251642 (E_RNA)
where:
Base-Base interactions energy: -638.259
where: short stacking energy: -260.062
Base-Backbone interact. energy: -1.971
local terms energy: -297.020866
where:
bonds (distance) C4'-P energy: -57.604
bonds (distance) P-C4' energy: -70.712
flat angles C4'-P-C4' energy: -70.551
flat angles P-C4'-P energy: -38.528
tors. eta vs tors. theta energy: -59.626
Dist. restrs. and SS energy: 19.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 91
Temperature: 1.221429
Total energy: -881.197205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.197205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.997759 (E_RNA)
where:
Base-Base interactions energy: -616.828
where: short stacking energy: -248.326
Base-Backbone interact. energy: -2.274
local terms energy: -269.896040
where:
bonds (distance) C4'-P energy: -45.821
bonds (distance) P-C4' energy: -64.635
flat angles C4'-P-C4' energy: -54.812
flat angles P-C4'-P energy: -43.581
tors. eta vs tors. theta energy: -61.048
Dist. restrs. and SS energy: 7.801 (S_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: 1.285714
Total energy: -800.714890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.714890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.126263 (E_RNA)
where:
Base-Base interactions energy: -557.214
where: short stacking energy: -223.067
Base-Backbone interact. energy: 2.815
local terms energy: -266.727805
where:
bonds (distance) C4'-P energy: -67.244
bonds (distance) P-C4' energy: -55.990
flat angles C4'-P-C4' energy: -60.370
flat angles P-C4'-P energy: -30.134
tors. eta vs tors. theta energy: -52.991
Dist. restrs. and SS energy: 20.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -761.088974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.088974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.155870 (E_RNA)
where:
Base-Base interactions energy: -540.069
where: short stacking energy: -226.938
Base-Backbone interact. energy: -0.947
local terms energy: -233.140085
where:
bonds (distance) C4'-P energy: -48.989
bonds (distance) P-C4' energy: -56.301
flat angles C4'-P-C4' energy: -44.264
flat angles P-C4'-P energy: -27.880
tors. eta vs tors. theta energy: -55.706
Dist. restrs. and SS energy: 13.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -1115.870025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.870025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.445188 (E_RNA)
where:
Base-Base interactions energy: -778.749
where: short stacking energy: -331.911
Base-Backbone interact. energy: -1.818
local terms energy: -340.877665
where:
bonds (distance) C4'-P energy: -62.371
bonds (distance) P-C4' energy: -63.463
flat angles C4'-P-C4' energy: -73.301
flat angles P-C4'-P energy: -54.732
tors. eta vs tors. theta energy: -87.011
Dist. restrs. and SS energy: 5.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 92
Temperature: 0.964286
Total energy: -1088.726474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.726474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.436650 (E_RNA)
where:
Base-Base interactions energy: -762.467
where: short stacking energy: -336.619
Base-Backbone interact. energy: -0.180
local terms energy: -334.790227
where:
bonds (distance) C4'-P energy: -62.912
bonds (distance) P-C4' energy: -69.897
flat angles C4'-P-C4' energy: -71.120
flat angles P-C4'-P energy: -41.645
tors. eta vs tors. theta energy: -89.216
Dist. restrs. and SS energy: 8.710 (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: 3
=====================================
Write number: 92
Temperature: 1.028571
Total energy: -1023.343905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.343905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.597377 (E_RNA)
where:
Base-Base interactions energy: -709.232
where: short stacking energy: -280.377
Base-Backbone interact. energy: -0.359
local terms energy: -317.005562
where:
bonds (distance) C4'-P energy: -64.025
bonds (distance) P-C4' energy: -57.770
flat angles C4'-P-C4' energy: -70.617
flat angles P-C4'-P energy: -50.906
tors. eta vs tors. theta energy: -73.688
Dist. restrs. and SS energy: 3.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 92
Temperature: 1.092857
Total energy: -983.696272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.696272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.470751 (E_RNA)
where:
Base-Base interactions energy: -693.135
where: short stacking energy: -285.425
Base-Backbone interact. energy: -0.105
local terms energy: -298.230754
where:
bonds (distance) C4'-P energy: -65.892
bonds (distance) P-C4' energy: -56.970
flat angles C4'-P-C4' energy: -60.108
flat angles P-C4'-P energy: -39.395
tors. eta vs tors. theta energy: -75.866
Dist. restrs. and SS energy: 7.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 92
Temperature: 1.157143
Total energy: -921.602921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.602921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.451718 (E_RNA)
where:
Base-Base interactions energy: -638.208
where: short stacking energy: -260.945
Base-Backbone interact. energy: -1.386
local terms energy: -293.857723
where:
bonds (distance) C4'-P energy: -62.673
bonds (distance) P-C4' energy: -63.562
flat angles C4'-P-C4' energy: -62.584
flat angles P-C4'-P energy: -39.994
tors. eta vs tors. theta energy: -65.045
Dist. restrs. and SS energy: 11.849 (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: 92
Temperature: 1.221429
Total energy: -894.250440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.250440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.832338 (E_RNA)
where:
Base-Base interactions energy: -623.738
where: short stacking energy: -264.540
Base-Backbone interact. energy: -0.766
local terms energy: -278.328230
where:
bonds (distance) C4'-P energy: -48.533
bonds (distance) P-C4' energy: -68.507
flat angles C4'-P-C4' energy: -63.898
flat angles P-C4'-P energy: -41.715
tors. eta vs tors. theta energy: -55.675
Dist. restrs. and SS energy: 8.582 (S_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: 1.285714
Total energy: -766.114204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -766.114204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -785.197229 (E_RNA)
where:
Base-Base interactions energy: -533.900
where: short stacking energy: -215.856
Base-Backbone interact. energy: -1.611
local terms energy: -249.686852
where:
bonds (distance) C4'-P energy: -41.844
bonds (distance) P-C4' energy: -57.552
flat angles C4'-P-C4' energy: -57.775
flat angles P-C4'-P energy: -34.402
tors. eta vs tors. theta energy: -58.114
Dist. restrs. and SS energy: 19.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -772.274424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.274424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.271815 (E_RNA)
where:
Base-Base interactions energy: -544.879
where: short stacking energy: -243.838
Base-Backbone interact. energy: 0.673
local terms energy: -242.065588
where:
bonds (distance) C4'-P energy: -56.434
bonds (distance) P-C4' energy: -57.897
flat angles C4'-P-C4' energy: -53.898
flat angles P-C4'-P energy: -26.570
tors. eta vs tors. theta energy: -47.266
Dist. restrs. and SS energy: 13.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -1128.382121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.382121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.614426 (E_RNA)
where:
Base-Base interactions energy: -790.347
where: short stacking energy: -345.741
Base-Backbone interact. energy: -1.007
local terms energy: -341.260406
where:
bonds (distance) C4'-P energy: -65.398
bonds (distance) P-C4' energy: -65.348
flat angles C4'-P-C4' energy: -71.724
flat angles P-C4'-P energy: -40.418
tors. eta vs tors. theta energy: -98.372
Dist. restrs. and SS energy: 4.232 (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: 3
=====================================
Write number: 93
Temperature: 0.964286
Total energy: -1054.247631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.247631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.462358 (E_RNA)
where:
Base-Base interactions energy: -728.578
where: short stacking energy: -310.390
Base-Backbone interact. energy: -0.224
local terms energy: -329.660263
where:
bonds (distance) C4'-P energy: -49.899
bonds (distance) P-C4' energy: -77.861
flat angles C4'-P-C4' energy: -65.247
flat angles P-C4'-P energy: -51.213
tors. eta vs tors. theta energy: -85.440
Dist. restrs. and SS energy: 4.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 93
Temperature: 1.028571
Total energy: -1040.148203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.148203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.514930 (E_RNA)
where:
Base-Base interactions energy: -719.496
where: short stacking energy: -307.229
Base-Backbone interact. energy: 0.505
local terms energy: -330.523991
where:
bonds (distance) C4'-P energy: -60.642
bonds (distance) P-C4' energy: -71.750
flat angles C4'-P-C4' energy: -65.450
flat angles P-C4'-P energy: -51.629
tors. eta vs tors. theta energy: -81.053
Dist. restrs. and SS energy: 9.367 (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: 7
=====================================
Write number: 93
Temperature: 1.092857
Total energy: -981.215722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.215722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.791920 (E_RNA)
where:
Base-Base interactions energy: -686.673
where: short stacking energy: -267.215
Base-Backbone interact. energy: -1.235
local terms energy: -302.884075
where:
bonds (distance) C4'-P energy: -58.560
bonds (distance) P-C4' energy: -55.814
flat angles C4'-P-C4' energy: -69.102
flat angles P-C4'-P energy: -38.115
tors. eta vs tors. theta energy: -81.292
Dist. restrs. and SS energy: 9.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 93
Temperature: 1.157143
Total energy: -884.729859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.729859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.484473 (E_RNA)
where:
Base-Base interactions energy: -626.904
where: short stacking energy: -252.152
Base-Backbone interact. energy: -0.738
local terms energy: -267.842929
where:
bonds (distance) C4'-P energy: -56.111
bonds (distance) P-C4' energy: -58.701
flat angles C4'-P-C4' energy: -62.797
flat angles P-C4'-P energy: -30.843
tors. eta vs tors. theta energy: -59.391
Dist. restrs. and SS energy: 10.755 (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: 8
=====================================
Write number: 93
Temperature: 1.221429
Total energy: -884.420814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.420814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.648346 (E_RNA)
where:
Base-Base interactions energy: -637.377
where: short stacking energy: -245.084
Base-Backbone interact. energy: 2.693
local terms energy: -254.964036
where:
bonds (distance) C4'-P energy: -43.864
bonds (distance) P-C4' energy: -58.554
flat angles C4'-P-C4' energy: -56.289
flat angles P-C4'-P energy: -29.507
tors. eta vs tors. theta energy: -66.751
Dist. restrs. and SS energy: 5.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 93
Temperature: 1.285714
Total energy: -790.338523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.338523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.087705 (E_RNA)
where:
Base-Base interactions energy: -545.553
where: short stacking energy: -224.352
Base-Backbone interact. energy: -0.783
local terms energy: -266.751940
where:
bonds (distance) C4'-P energy: -61.008
bonds (distance) P-C4' energy: -60.614
flat angles C4'-P-C4' energy: -56.515
flat angles P-C4'-P energy: -36.693
tors. eta vs tors. theta energy: -51.921
Dist. restrs. and SS energy: 22.749 (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: 1
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -729.322683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.322683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -746.255395 (E_RNA)
where:
Base-Base interactions energy: -516.210
where: short stacking energy: -208.445
Base-Backbone interact. energy: 1.622
local terms energy: -231.666478
where:
bonds (distance) C4'-P energy: -59.468
bonds (distance) P-C4' energy: -49.920
flat angles C4'-P-C4' energy: -52.255
flat angles P-C4'-P energy: -28.780
tors. eta vs tors. theta energy: -41.243
Dist. restrs. and SS energy: 16.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -1159.406588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.406588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.485151 (E_RNA)
where:
Base-Base interactions energy: -812.593
where: short stacking energy: -351.124
Base-Backbone interact. energy: -3.739
local terms energy: -346.153327
where:
bonds (distance) C4'-P energy: -66.437
bonds (distance) P-C4' energy: -64.894
flat angles C4'-P-C4' energy: -66.058
flat angles P-C4'-P energy: -51.460
tors. eta vs tors. theta energy: -97.304
Dist. restrs. and SS energy: 3.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 94
Temperature: 0.964286
Total energy: -1052.563482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.563482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.082113 (E_RNA)
where:
Base-Base interactions energy: -740.653
where: short stacking energy: -308.419
Base-Backbone interact. energy: -0.199
local terms energy: -315.230309
where:
bonds (distance) C4'-P energy: -56.674
bonds (distance) P-C4' energy: -58.872
flat angles C4'-P-C4' energy: -68.827
flat angles P-C4'-P energy: -53.153
tors. eta vs tors. theta energy: -77.703
Dist. restrs. and SS energy: 3.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 94
Temperature: 1.028571
Total energy: -1070.028164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.028164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.582421 (E_RNA)
where:
Base-Base interactions energy: -740.672
where: short stacking energy: -309.482
Base-Backbone interact. energy: -1.270
local terms energy: -336.639624
where:
bonds (distance) C4'-P energy: -64.186
bonds (distance) P-C4' energy: -63.328
flat angles C4'-P-C4' energy: -73.634
flat angles P-C4'-P energy: -47.765
tors. eta vs tors. theta energy: -87.726
Dist. restrs. and SS energy: 8.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 94
Temperature: 1.092857
Total energy: -997.010283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.010283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.318517 (E_RNA)
where:
Base-Base interactions energy: -691.685
where: short stacking energy: -277.497
Base-Backbone interact. energy: -1.245
local terms energy: -311.442281
where:
bonds (distance) C4'-P energy: -67.297
bonds (distance) P-C4' energy: -62.881
flat angles C4'-P-C4' energy: -56.797
flat angles P-C4'-P energy: -48.436
tors. eta vs tors. theta energy: -76.030
Dist. restrs. and SS energy: 7.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 94
Temperature: 1.157143
Total energy: -881.082442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.082442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.267747 (E_RNA)
where:
Base-Base interactions energy: -629.263
where: short stacking energy: -249.482
Base-Backbone interact. energy: -0.551
local terms energy: -270.454310
where:
bonds (distance) C4'-P energy: -64.131
bonds (distance) P-C4' energy: -46.162
flat angles C4'-P-C4' energy: -61.455
flat angles P-C4'-P energy: -42.989
tors. eta vs tors. theta energy: -55.718
Dist. restrs. and SS energy: 19.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 94
Temperature: 1.221429
Total energy: -889.659646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.659646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.481342 (E_RNA)
where:
Base-Base interactions energy: -623.763
where: short stacking energy: -249.316
Base-Backbone interact. energy: 0.502
local terms energy: -273.220915
where:
bonds (distance) C4'-P energy: -62.548
bonds (distance) P-C4' energy: -69.920
flat angles C4'-P-C4' energy: -48.415
flat angles P-C4'-P energy: -37.280
tors. eta vs tors. theta energy: -55.059
Dist. restrs. and SS energy: 6.822 (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: 6
=====================================
Write number: 94
Temperature: 1.285714
Total energy: -784.102189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.102189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.617078 (E_RNA)
where:
Base-Base interactions energy: -543.259
where: short stacking energy: -224.317
Base-Backbone interact. energy: -0.797
local terms energy: -262.561249
where:
bonds (distance) C4'-P energy: -51.584
bonds (distance) P-C4' energy: -55.863
flat angles C4'-P-C4' energy: -55.893
flat angles P-C4'-P energy: -34.258
tors. eta vs tors. theta energy: -64.964
Dist. restrs. and SS energy: 22.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -750.099724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.099724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.083778 (E_RNA)
where:
Base-Base interactions energy: -533.835
where: short stacking energy: -214.950
Base-Backbone interact. energy: -0.681
local terms energy: -228.567993
where:
bonds (distance) C4'-P energy: -44.798
bonds (distance) P-C4' energy: -52.613
flat angles C4'-P-C4' energy: -55.559
flat angles P-C4'-P energy: -25.907
tors. eta vs tors. theta energy: -49.690
Dist. restrs. and SS energy: 12.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -1155.882086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.882086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.881480 (E_RNA)
where:
Base-Base interactions energy: -811.611
where: short stacking energy: -350.634
Base-Backbone interact. energy: -0.720
local terms energy: -346.550438
where:
bonds (distance) C4'-P energy: -61.717
bonds (distance) P-C4' energy: -70.070
flat angles C4'-P-C4' energy: -66.606
flat angles P-C4'-P energy: -47.437
tors. eta vs tors. theta energy: -100.721
Dist. restrs. and SS energy: 2.999 (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: 5
=====================================
Write number: 95
Temperature: 0.964286
Total energy: -1082.958756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.958756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.317643 (E_RNA)
where:
Base-Base interactions energy: -760.903
where: short stacking energy: -325.790
Base-Backbone interact. energy: -0.229
local terms energy: -333.185103
where:
bonds (distance) C4'-P energy: -73.661
bonds (distance) P-C4' energy: -55.533
flat angles C4'-P-C4' energy: -67.701
flat angles P-C4'-P energy: -44.010
tors. eta vs tors. theta energy: -92.280
Dist. restrs. and SS energy: 11.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 95
Temperature: 1.028571
Total energy: -1034.715892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.715892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.106906 (E_RNA)
where:
Base-Base interactions energy: -717.274
where: short stacking energy: -292.806
Base-Backbone interact. energy: -5.048
local terms energy: -316.784923
where:
bonds (distance) C4'-P energy: -61.568
bonds (distance) P-C4' energy: -63.743
flat angles C4'-P-C4' energy: -71.324
flat angles P-C4'-P energy: -45.937
tors. eta vs tors. theta energy: -74.213
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: 4, replica: 7
=====================================
Write number: 95
Temperature: 1.092857
Total energy: -1009.357718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.357718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.909277 (E_RNA)
where:
Base-Base interactions energy: -691.318
where: short stacking energy: -292.981
Base-Backbone interact. energy: -0.821
local terms energy: -328.771099
where:
bonds (distance) C4'-P energy: -71.388
bonds (distance) P-C4' energy: -67.862
flat angles C4'-P-C4' energy: -66.810
flat angles P-C4'-P energy: -48.840
tors. eta vs tors. theta energy: -73.871
Dist. restrs. and SS energy: 11.552 (S_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: 95
Temperature: 1.157143
Total energy: -897.158965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.158965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.015705 (E_RNA)
where:
Base-Base interactions energy: -652.780
where: short stacking energy: -271.312
Base-Backbone interact. energy: 2.548
local terms energy: -256.783440
where:
bonds (distance) C4'-P energy: -46.500
bonds (distance) P-C4' energy: -59.440
flat angles C4'-P-C4' energy: -62.950
flat angles P-C4'-P energy: -16.665
tors. eta vs tors. theta energy: -71.228
Dist. restrs. and SS energy: 9.857 (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: 8
=====================================
Write number: 95
Temperature: 1.221429
Total energy: -917.162400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.162400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.154766 (E_RNA)
where:
Base-Base interactions energy: -630.254
where: short stacking energy: -273.784
Base-Backbone interact. energy: 0.617
local terms energy: -296.517863
where:
bonds (distance) C4'-P energy: -44.695
bonds (distance) P-C4' energy: -68.825
flat angles C4'-P-C4' energy: -70.515
flat angles P-C4'-P energy: -41.948
tors. eta vs tors. theta energy: -70.535
Dist. restrs. and SS energy: 8.992 (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: 95
Temperature: 1.285714
Total energy: -773.547531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.547531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.554532 (E_RNA)
where:
Base-Base interactions energy: -566.930
where: short stacking energy: -225.482
Base-Backbone interact. energy: 5.262
local terms energy: -231.886550
where:
bonds (distance) C4'-P energy: -46.682
bonds (distance) P-C4' energy: -56.901
flat angles C4'-P-C4' energy: -46.941
flat angles P-C4'-P energy: -32.530
tors. eta vs tors. theta energy: -48.833
Dist. restrs. and SS energy: 20.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -755.826570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.826570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -769.789132 (E_RNA)
where:
Base-Base interactions energy: -533.218
where: short stacking energy: -215.653
Base-Backbone interact. energy: -0.280
local terms energy: -236.291163
where:
bonds (distance) C4'-P energy: -46.359
bonds (distance) P-C4' energy: -54.325
flat angles C4'-P-C4' energy: -51.199
flat angles P-C4'-P energy: -29.487
tors. eta vs tors. theta energy: -54.922
Dist. restrs. and SS energy: 13.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -1172.231735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.231735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.852958 (E_RNA)
where:
Base-Base interactions energy: -815.074
where: short stacking energy: -352.721
Base-Backbone interact. energy: 0.100
local terms energy: -359.878649
where:
bonds (distance) C4'-P energy: -67.068
bonds (distance) P-C4' energy: -78.471
flat angles C4'-P-C4' energy: -66.811
flat angles P-C4'-P energy: -48.565
tors. eta vs tors. theta energy: -98.963
Dist. restrs. and SS energy: 2.621 (S_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: 96
Temperature: 0.964286
Total energy: -1079.490543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.490543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.347956 (E_RNA)
where:
Base-Base interactions energy: -753.703
where: short stacking energy: -330.327
Base-Backbone interact. energy: -2.157
local terms energy: -337.488044
where:
bonds (distance) C4'-P energy: -67.642
bonds (distance) P-C4' energy: -58.441
flat angles C4'-P-C4' energy: -77.662
flat angles P-C4'-P energy: -45.793
tors. eta vs tors. theta energy: -87.950
Dist. restrs. and SS energy: 13.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 96
Temperature: 1.028571
Total energy: -1033.534159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.534159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.256615 (E_RNA)
where:
Base-Base interactions energy: -735.623
where: short stacking energy: -305.651
Base-Backbone interact. energy: 0.538
local terms energy: -305.172084
where:
bonds (distance) C4'-P energy: -57.181
bonds (distance) P-C4' energy: -58.472
flat angles C4'-P-C4' energy: -63.515
flat angles P-C4'-P energy: -45.256
tors. eta vs tors. theta energy: -80.748
Dist. restrs. and SS energy: 6.722 (S_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: 96
Temperature: 1.092857
Total energy: -1033.496247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.496247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.995063 (E_RNA)
where:
Base-Base interactions energy: -717.324
where: short stacking energy: -288.355
Base-Backbone interact. energy: -1.199
local terms energy: -318.471884
where:
bonds (distance) C4'-P energy: -62.049
bonds (distance) P-C4' energy: -69.881
flat angles C4'-P-C4' energy: -66.934
flat angles P-C4'-P energy: -43.057
tors. eta vs tors. theta energy: -76.552
Dist. restrs. and SS energy: 3.499 (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: 4
=====================================
Write number: 96
Temperature: 1.157143
Total energy: -910.094498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.094498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.014585 (E_RNA)
where:
Base-Base interactions energy: -647.232
where: short stacking energy: -267.170
Base-Backbone interact. energy: 0.091
local terms energy: -275.873465
where:
bonds (distance) C4'-P energy: -56.882
bonds (distance) P-C4' energy: -56.637
flat angles C4'-P-C4' energy: -51.886
flat angles P-C4'-P energy: -40.278
tors. eta vs tors. theta energy: -70.191
Dist. restrs. and SS energy: 12.920 (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: 8
=====================================
Write number: 96
Temperature: 1.221429
Total energy: -846.907611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.907611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.601004 (E_RNA)
where:
Base-Base interactions energy: -604.390
where: short stacking energy: -257.040
Base-Backbone interact. energy: 0.342
local terms energy: -256.552254
where:
bonds (distance) C4'-P energy: -47.523
bonds (distance) P-C4' energy: -51.807
flat angles C4'-P-C4' energy: -56.506
flat angles P-C4'-P energy: -33.655
tors. eta vs tors. theta energy: -67.061
Dist. restrs. and SS energy: 13.693 (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: 96
Temperature: 1.285714
Total energy: -774.490656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.490656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.892855 (E_RNA)
where:
Base-Base interactions energy: -535.510
where: short stacking energy: -213.315
Base-Backbone interact. energy: -0.343
local terms energy: -247.040112
where:
bonds (distance) C4'-P energy: -49.024
bonds (distance) P-C4' energy: -57.880
flat angles C4'-P-C4' energy: -62.618
flat angles P-C4'-P energy: -30.367
tors. eta vs tors. theta energy: -47.151
Dist. restrs. and SS energy: 8.402 (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: 6
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -749.286219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.286219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.663122 (E_RNA)
where:
Base-Base interactions energy: -545.896
where: short stacking energy: -210.658
Base-Backbone interact. energy: 1.583
local terms energy: -233.349979
where:
bonds (distance) C4'-P energy: -39.461
bonds (distance) P-C4' energy: -62.532
flat angles C4'-P-C4' energy: -51.336
flat angles P-C4'-P energy: -28.642
tors. eta vs tors. theta energy: -51.379
Dist. restrs. and SS energy: 28.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -1165.470067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.470067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.249465 (E_RNA)
where:
Base-Base interactions energy: -818.618
where: short stacking energy: -359.112
Base-Backbone interact. energy: -1.654
local terms energy: -346.977637
where:
bonds (distance) C4'-P energy: -57.070
bonds (distance) P-C4' energy: -65.018
flat angles C4'-P-C4' energy: -71.255
flat angles P-C4'-P energy: -54.174
tors. eta vs tors. theta energy: -99.460
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 97
Temperature: 0.964286
Total energy: -1062.129326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.129326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.290018 (E_RNA)
where:
Base-Base interactions energy: -740.253
where: short stacking energy: -318.205
Base-Backbone interact. energy: -0.874
local terms energy: -331.162966
where:
bonds (distance) C4'-P energy: -62.068
bonds (distance) P-C4' energy: -65.563
flat angles C4'-P-C4' energy: -67.552
flat angles P-C4'-P energy: -51.206
tors. eta vs tors. theta energy: -84.775
Dist. restrs. and SS energy: 10.161 (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: 7
=====================================
Write number: 97
Temperature: 1.028571
Total energy: -1042.315151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.315151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.412718 (E_RNA)
where:
Base-Base interactions energy: -747.174
where: short stacking energy: -310.838
Base-Backbone interact. energy: -0.390
local terms energy: -310.848556
where:
bonds (distance) C4'-P energy: -59.301
bonds (distance) P-C4' energy: -63.572
flat angles C4'-P-C4' energy: -68.057
flat angles P-C4'-P energy: -38.192
tors. eta vs tors. theta energy: -81.728
Dist. restrs. and SS energy: 16.098 (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: 4
=====================================
Write number: 97
Temperature: 1.092857
Total energy: -943.911727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.911727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.766437 (E_RNA)
where:
Base-Base interactions energy: -666.334
where: short stacking energy: -276.062
Base-Backbone interact. energy: -0.321
local terms energy: -287.110811
where:
bonds (distance) C4'-P energy: -57.069
bonds (distance) P-C4' energy: -55.661
flat angles C4'-P-C4' energy: -58.247
flat angles P-C4'-P energy: -43.657
tors. eta vs tors. theta energy: -72.477
Dist. restrs. and SS energy: 9.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 97
Temperature: 1.157143
Total energy: -1008.976788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.976788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.875313 (E_RNA)
where:
Base-Base interactions energy: -716.566
where: short stacking energy: -297.945
Base-Backbone interact. energy: -0.764
local terms energy: -295.545301
where:
bonds (distance) C4'-P energy: -55.729
bonds (distance) P-C4' energy: -41.288
flat angles C4'-P-C4' energy: -69.836
flat angles P-C4'-P energy: -45.123
tors. eta vs tors. theta energy: -83.569
Dist. restrs. and SS energy: 3.899 (S_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: 1.221429
Total energy: -863.200121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.200121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.102812 (E_RNA)
where:
Base-Base interactions energy: -610.328
where: short stacking energy: -253.281
Base-Backbone interact. energy: -1.334
local terms energy: -259.440664
where:
bonds (distance) C4'-P energy: -56.679
bonds (distance) P-C4' energy: -55.197
flat angles C4'-P-C4' energy: -56.605
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -67.099
Dist. restrs. and SS energy: 7.903 (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: 1
=====================================
Write number: 97
Temperature: 1.285714
Total energy: -814.186916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.186916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.669261 (E_RNA)
where:
Base-Base interactions energy: -561.772
where: short stacking energy: -220.358
Base-Backbone interact. energy: -2.353
local terms energy: -258.543648
where:
bonds (distance) C4'-P energy: -57.572
bonds (distance) P-C4' energy: -47.241
flat angles C4'-P-C4' energy: -55.990
flat angles P-C4'-P energy: -39.694
tors. eta vs tors. theta energy: -58.047
Dist. restrs. and SS energy: 8.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -722.910832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -722.910832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -739.127785 (E_RNA)
where:
Base-Base interactions energy: -503.788
where: short stacking energy: -200.519
Base-Backbone interact. energy: -1.495
local terms energy: -233.845317
where:
bonds (distance) C4'-P energy: -45.194
bonds (distance) P-C4' energy: -54.859
flat angles C4'-P-C4' energy: -62.234
flat angles P-C4'-P energy: -21.948
tors. eta vs tors. theta energy: -49.609
Dist. restrs. and SS energy: 16.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -1167.073474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.073474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.475679 (E_RNA)
where:
Base-Base interactions energy: -825.201
where: short stacking energy: -351.234
Base-Backbone interact. energy: -0.876
local terms energy: -343.398650
where:
bonds (distance) C4'-P energy: -65.639
bonds (distance) P-C4' energy: -71.425
flat angles C4'-P-C4' energy: -67.126
flat angles P-C4'-P energy: -41.855
tors. eta vs tors. theta energy: -97.354
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: 2, replica: 5
=====================================
Write number: 98
Temperature: 0.964286
Total energy: -1080.038972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.038972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.717920 (E_RNA)
where:
Base-Base interactions energy: -741.079
where: short stacking energy: -332.070
Base-Backbone interact. energy: -1.622
local terms energy: -350.016442
where:
bonds (distance) C4'-P energy: -61.406
bonds (distance) P-C4' energy: -75.379
flat angles C4'-P-C4' energy: -77.130
flat angles P-C4'-P energy: -47.347
tors. eta vs tors. theta energy: -88.754
Dist. restrs. and SS energy: 12.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 98
Temperature: 1.028571
Total energy: -1011.199072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.199072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.937702 (E_RNA)
where:
Base-Base interactions energy: -709.822
where: short stacking energy: -302.377
Base-Backbone interact. energy: 0.358
local terms energy: -311.473800
where:
bonds (distance) C4'-P energy: -68.131
bonds (distance) P-C4' energy: -63.855
flat angles C4'-P-C4' energy: -63.474
flat angles P-C4'-P energy: -37.539
tors. eta vs tors. theta energy: -78.475
Dist. restrs. and SS energy: 9.739 (S_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: 98
Temperature: 1.092857
Total energy: -971.150787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.150787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.006472 (E_RNA)
where:
Base-Base interactions energy: -675.249
where: short stacking energy: -280.557
Base-Backbone interact. energy: -0.874
local terms energy: -303.883810
where:
bonds (distance) C4'-P energy: -48.841
bonds (distance) P-C4' energy: -62.903
flat angles C4'-P-C4' energy: -73.967
flat angles P-C4'-P energy: -46.531
tors. eta vs tors. theta energy: -71.642
Dist. restrs. and SS energy: 8.856 (S_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: 98
Temperature: 1.157143
Total energy: -1011.758758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.758758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.665294 (E_RNA)
where:
Base-Base interactions energy: -694.752
where: short stacking energy: -286.658
Base-Backbone interact. energy: -0.488
local terms energy: -321.425190
where:
bonds (distance) C4'-P energy: -57.456
bonds (distance) P-C4' energy: -71.414
flat angles C4'-P-C4' energy: -65.555
flat angles P-C4'-P energy: -49.259
tors. eta vs tors. theta energy: -77.742
Dist. restrs. and SS energy: 4.907 (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: 98
Temperature: 1.221429
Total energy: -900.315467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.315467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.953962 (E_RNA)
where:
Base-Base interactions energy: -631.037
where: short stacking energy: -257.645
Base-Backbone interact. energy: -1.033
local terms energy: -274.883509
where:
bonds (distance) C4'-P energy: -60.653
bonds (distance) P-C4' energy: -60.318
flat angles C4'-P-C4' energy: -60.035
flat angles P-C4'-P energy: -30.165
tors. eta vs tors. theta energy: -63.713
Dist. restrs. and SS energy: 6.638 (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: 98
Temperature: 1.285714
Total energy: -820.408707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.408707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.483526 (E_RNA)
where:
Base-Base interactions energy: -581.799
where: short stacking energy: -231.638
Base-Backbone interact. energy: 1.803
local terms energy: -249.487657
where:
bonds (distance) C4'-P energy: -61.441
bonds (distance) P-C4' energy: -48.253
flat angles C4'-P-C4' energy: -52.816
flat angles P-C4'-P energy: -23.106
tors. eta vs tors. theta energy: -63.873
Dist. restrs. and SS energy: 9.075 (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: 98
Temperature: 1.350000
Total energy: -769.101234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.101234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.816065 (E_RNA)
where:
Base-Base interactions energy: -537.178
where: short stacking energy: -199.722
Base-Backbone interact. energy: 2.397
local terms energy: -245.034739
where:
bonds (distance) C4'-P energy: -55.989
bonds (distance) P-C4' energy: -51.654
flat angles C4'-P-C4' energy: -49.327
flat angles P-C4'-P energy: -33.205
tors. eta vs tors. theta energy: -54.860
Dist. restrs. and SS energy: 10.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -1153.772027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.772027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.283468 (E_RNA)
where:
Base-Base interactions energy: -799.845
where: short stacking energy: -342.811
Base-Backbone interact. energy: -1.292
local terms energy: -355.146093
where:
bonds (distance) C4'-P energy: -74.509
bonds (distance) P-C4' energy: -69.170
flat angles C4'-P-C4' energy: -66.440
flat angles P-C4'-P energy: -49.786
tors. eta vs tors. theta energy: -95.242
Dist. restrs. and SS energy: 2.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 99
Temperature: 0.964286
Total energy: -1099.873135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.873135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.963119 (E_RNA)
where:
Base-Base interactions energy: -753.670
where: short stacking energy: -335.593
Base-Backbone interact. energy: -1.141
local terms energy: -354.151374
where:
bonds (distance) C4'-P energy: -63.862
bonds (distance) P-C4' energy: -70.666
flat angles C4'-P-C4' energy: -74.716
flat angles P-C4'-P energy: -49.261
tors. eta vs tors. theta energy: -95.646
Dist. restrs. and SS energy: 9.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 99
Temperature: 1.028571
Total energy: -1014.273518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.273518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.184686 (E_RNA)
where:
Base-Base interactions energy: -708.522
where: short stacking energy: -285.222
Base-Backbone interact. energy: -1.152
local terms energy: -307.511029
where:
bonds (distance) C4'-P energy: -61.109
bonds (distance) P-C4' energy: -64.517
flat angles C4'-P-C4' energy: -64.679
flat angles P-C4'-P energy: -46.540
tors. eta vs tors. theta energy: -70.667
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: 4, replica: 3
=====================================
Write number: 99
Temperature: 1.092857
Total energy: -1052.049108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.049108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.414753 (E_RNA)
where:
Base-Base interactions energy: -750.684
where: short stacking energy: -305.417
Base-Backbone interact. energy: -1.282
local terms energy: -304.448466
where:
bonds (distance) C4'-P energy: -60.241
bonds (distance) P-C4' energy: -55.470
flat angles C4'-P-C4' energy: -61.499
flat angles P-C4'-P energy: -46.694
tors. eta vs tors. theta energy: -80.545
Dist. restrs. and SS energy: 4.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 99
Temperature: 1.157143
Total energy: -909.770359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.770359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.882918 (E_RNA)
where:
Base-Base interactions energy: -650.559
where: short stacking energy: -257.686
Base-Backbone interact. energy: -1.190
local terms energy: -267.133576
where:
bonds (distance) C4'-P energy: -53.909
bonds (distance) P-C4' energy: -55.412
flat angles C4'-P-C4' energy: -58.743
flat angles P-C4'-P energy: -37.510
tors. eta vs tors. theta energy: -61.560
Dist. restrs. and SS energy: 9.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 99
Temperature: 1.221429
Total energy: -893.169241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.169241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.528023 (E_RNA)
where:
Base-Base interactions energy: -618.144
where: short stacking energy: -240.541
Base-Backbone interact. energy: 3.599
local terms energy: -282.983486
where:
bonds (distance) C4'-P energy: -65.521
bonds (distance) P-C4' energy: -54.325
flat angles C4'-P-C4' energy: -62.942
flat angles P-C4'-P energy: -38.182
tors. eta vs tors. theta energy: -62.013
Dist. restrs. and SS energy: 4.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 99
Temperature: 1.285714
Total energy: -810.270298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.270298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.449195 (E_RNA)
where:
Base-Base interactions energy: -552.546
where: short stacking energy: -213.968
Base-Backbone interact. energy: 2.557
local terms energy: -270.460042
where:
bonds (distance) C4'-P energy: -55.237
bonds (distance) P-C4' energy: -58.259
flat angles C4'-P-C4' energy: -66.727
flat angles P-C4'-P energy: -38.051
tors. eta vs tors. theta energy: -52.187
Dist. restrs. and SS energy: 10.179 (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: 99
Temperature: 1.350000
Total energy: -743.103421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.103421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.632087 (E_RNA)
where:
Base-Base interactions energy: -545.371
where: short stacking energy: -234.854
Base-Backbone interact. energy: 0.105
local terms energy: -220.365696
where:
bonds (distance) C4'-P energy: -45.896
bonds (distance) P-C4' energy: -50.971
flat angles C4'-P-C4' energy: -45.624
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -52.096
Dist. restrs. and SS energy: 22.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -1147.139174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.139174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.379447 (E_RNA)
where:
Base-Base interactions energy: -790.335
where: short stacking energy: -344.946
Base-Backbone interact. energy: -2.302
local terms energy: -356.741929
where:
bonds (distance) C4'-P energy: -72.050
bonds (distance) P-C4' energy: -62.532
flat angles C4'-P-C4' energy: -76.717
flat angles P-C4'-P energy: -49.322
tors. eta vs tors. theta energy: -96.120
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 100
Temperature: 0.964286
Total energy: -1080.592575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.592575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.649292 (E_RNA)
where:
Base-Base interactions energy: -754.463
where: short stacking energy: -325.530
Base-Backbone interact. energy: -1.444
local terms energy: -335.742308
where:
bonds (distance) C4'-P energy: -63.369
bonds (distance) P-C4' energy: -64.292
flat angles C4'-P-C4' energy: -71.374
flat angles P-C4'-P energy: -45.414
tors. eta vs tors. theta energy: -91.293
Dist. restrs. and SS energy: 11.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 100
Temperature: 1.028571
Total energy: -1051.540644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.540644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.379783 (E_RNA)
where:
Base-Base interactions energy: -745.028
where: short stacking energy: -316.400
Base-Backbone interact. energy: 0.341
local terms energy: -311.692964
where:
bonds (distance) C4'-P energy: -55.687
bonds (distance) P-C4' energy: -54.471
flat angles C4'-P-C4' energy: -70.245
flat angles P-C4'-P energy: -50.110
tors. eta vs tors. theta energy: -81.180
Dist. restrs. and SS energy: 4.839 (S_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: 100
Temperature: 1.092857
Total energy: -995.136165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.136165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.768424 (E_RNA)
where:
Base-Base interactions energy: -677.348
where: short stacking energy: -254.385
Base-Backbone interact. energy: -1.612
local terms energy: -319.807683
where:
bonds (distance) C4'-P energy: -59.961
bonds (distance) P-C4' energy: -76.681
flat angles C4'-P-C4' energy: -67.165
flat angles P-C4'-P energy: -44.032
tors. eta vs tors. theta energy: -71.969
Dist. restrs. and SS energy: 3.632 (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: 4
=====================================
Write number: 100
Temperature: 1.157143
Total energy: -910.322715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.322715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -918.104735 (E_RNA)
where:
Base-Base interactions energy: -636.450
where: short stacking energy: -246.047
Base-Backbone interact. energy: -1.122
local terms energy: -280.532989
where:
bonds (distance) C4'-P energy: -56.411
bonds (distance) P-C4' energy: -60.773
flat angles C4'-P-C4' energy: -60.975
flat angles P-C4'-P energy: -37.820
tors. eta vs tors. theta energy: -64.553
Dist. restrs. and SS energy: 7.782 (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: 8
=====================================
Write number: 100
Temperature: 1.221429
Total energy: -890.000354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.000354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.774247 (E_RNA)
where:
Base-Base interactions energy: -625.657
where: short stacking energy: -250.917
Base-Backbone interact. energy: -1.954
local terms energy: -273.162968
where:
bonds (distance) C4'-P energy: -62.562
bonds (distance) P-C4' energy: -49.779
flat angles C4'-P-C4' energy: -55.419
flat angles P-C4'-P energy: -37.865
tors. eta vs tors. theta energy: -67.539
Dist. restrs. and SS energy: 10.774 (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: 1
=====================================
Write number: 100
Temperature: 1.285714
Total energy: -814.108102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.108102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.306286 (E_RNA)
where:
Base-Base interactions energy: -574.163
where: short stacking energy: -203.824
Base-Backbone interact. energy: -1.325
local terms energy: -244.818670
where:
bonds (distance) C4'-P energy: -53.545
bonds (distance) P-C4' energy: -57.846
flat angles C4'-P-C4' energy: -54.522
flat angles P-C4'-P energy: -30.389
tors. eta vs tors. theta energy: -48.517
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: 8, replica: 6
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -745.331076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -745.331076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.917755 (E_RNA)
where:
Base-Base interactions energy: -529.394
where: short stacking energy: -202.824
Base-Backbone interact. energy: 0.281
local terms energy: -237.804701
where:
bonds (distance) C4'-P energy: -43.232
bonds (distance) P-C4' energy: -47.366
flat angles C4'-P-C4' energy: -60.133
flat angles P-C4'-P energy: -38.872
tors. eta vs tors. theta energy: -48.202
Dist. restrs. and SS energy: 21.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -1148.439184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.439184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.785033 (E_RNA)
where:
Base-Base interactions energy: -795.791
where: short stacking energy: -323.784
Base-Backbone interact. energy: 0.038
local terms energy: -355.031734
where:
bonds (distance) C4'-P energy: -70.686
bonds (distance) P-C4' energy: -70.658
flat angles C4'-P-C4' energy: -73.605
flat angles P-C4'-P energy: -47.793
tors. eta vs tors. theta energy: -92.289
Dist. restrs. and SS energy: 2.346 (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: 5
=====================================
Write number: 101
Temperature: 0.964286
Total energy: -1077.470011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.470011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.444664 (E_RNA)
where:
Base-Base interactions energy: -754.242
where: short stacking energy: -335.019
Base-Backbone interact. energy: 0.742
local terms energy: -332.945304
where:
bonds (distance) C4'-P energy: -49.736
bonds (distance) P-C4' energy: -73.834
flat angles C4'-P-C4' energy: -68.383
flat angles P-C4'-P energy: -44.798
tors. eta vs tors. theta energy: -96.195
Dist. restrs. and SS energy: 8.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 101
Temperature: 1.028571
Total energy: -1033.899726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.899726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.856841 (E_RNA)
where:
Base-Base interactions energy: -739.398
where: short stacking energy: -305.405
Base-Backbone interact. energy: -0.758
local terms energy: -295.701755
where:
bonds (distance) C4'-P energy: -50.289
bonds (distance) P-C4' energy: -59.962
flat angles C4'-P-C4' energy: -56.678
flat angles P-C4'-P energy: -51.828
tors. eta vs tors. theta energy: -76.946
Dist. restrs. and SS energy: 1.957 (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: 7
=====================================
Write number: 101
Temperature: 1.092857
Total energy: -1010.040965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.040965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.942364 (E_RNA)
where:
Base-Base interactions energy: -699.883
where: short stacking energy: -286.134
Base-Backbone interact. energy: 1.283
local terms energy: -318.343000
where:
bonds (distance) C4'-P energy: -61.221
bonds (distance) P-C4' energy: -67.435
flat angles C4'-P-C4' energy: -72.630
flat angles P-C4'-P energy: -41.215
tors. eta vs tors. theta energy: -75.842
Dist. restrs. and SS energy: 6.901 (S_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: 101
Temperature: 1.157143
Total energy: -940.641512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.641512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.441103 (E_RNA)
where:
Base-Base interactions energy: -661.533
where: short stacking energy: -276.965
Base-Backbone interact. energy: -1.163
local terms energy: -288.745271
where:
bonds (distance) C4'-P energy: -59.745
bonds (distance) P-C4' energy: -53.301
flat angles C4'-P-C4' energy: -65.413
flat angles P-C4'-P energy: -37.501
tors. eta vs tors. theta energy: -72.786
Dist. restrs. and SS energy: 10.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 101
Temperature: 1.221429
Total energy: -884.106018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.106018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.165066 (E_RNA)
where:
Base-Base interactions energy: -617.827
where: short stacking energy: -236.540
Base-Backbone interact. energy: -1.284
local terms energy: -271.053712
where:
bonds (distance) C4'-P energy: -56.930
bonds (distance) P-C4' energy: -55.024
flat angles C4'-P-C4' energy: -57.828
flat angles P-C4'-P energy: -38.849
tors. eta vs tors. theta energy: -62.423
Dist. restrs. and SS energy: 6.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 101
Temperature: 1.285714
Total energy: -800.342803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.342803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.365834 (E_RNA)
where:
Base-Base interactions energy: -568.824
where: short stacking energy: -207.841
Base-Backbone interact. energy: -1.132
local terms energy: -239.409777
where:
bonds (distance) C4'-P energy: -43.981
bonds (distance) P-C4' energy: -52.313
flat angles C4'-P-C4' energy: -51.710
flat angles P-C4'-P energy: -35.680
tors. eta vs tors. theta energy: -55.727
Dist. restrs. and SS energy: 9.023 (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: 6
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -769.956053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.956053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.435413 (E_RNA)
where:
Base-Base interactions energy: -542.431
where: short stacking energy: -196.457
Base-Backbone interact. energy: 1.934
local terms energy: -239.938082
where:
bonds (distance) C4'-P energy: -62.967
bonds (distance) P-C4' energy: -54.342
flat angles C4'-P-C4' energy: -54.989
flat angles P-C4'-P energy: -23.930
tors. eta vs tors. theta energy: -43.710
Dist. restrs. and SS energy: 10.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -1159.520147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.520147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.546955 (E_RNA)
where:
Base-Base interactions energy: -801.260
where: short stacking energy: -334.385
Base-Backbone interact. energy: -2.471
local terms energy: -358.815856
where:
bonds (distance) C4'-P energy: -73.947
bonds (distance) P-C4' energy: -68.548
flat angles C4'-P-C4' energy: -67.342
flat angles P-C4'-P energy: -56.878
tors. eta vs tors. theta energy: -92.101
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: 2, replica: 5
=====================================
Write number: 102
Temperature: 0.964286
Total energy: -1092.200451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.200451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.841414 (E_RNA)
where:
Base-Base interactions energy: -755.374
where: short stacking energy: -333.668
Base-Backbone interact. energy: -1.934
local terms energy: -347.533727
where:
bonds (distance) C4'-P energy: -75.231
bonds (distance) P-C4' energy: -61.507
flat angles C4'-P-C4' energy: -72.398
flat angles P-C4'-P energy: -46.582
tors. eta vs tors. theta energy: -91.815
Dist. restrs. and SS energy: 12.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 102
Temperature: 1.028571
Total energy: -1062.735060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.735060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.491832 (E_RNA)
where:
Base-Base interactions energy: -739.929
where: short stacking energy: -304.790
Base-Backbone interact. energy: -1.351
local terms energy: -324.211624
where:
bonds (distance) C4'-P energy: -54.494
bonds (distance) P-C4' energy: -66.156
flat angles C4'-P-C4' energy: -63.933
flat angles P-C4'-P energy: -52.632
tors. eta vs tors. theta energy: -86.995
Dist. restrs. and SS energy: 2.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 102
Temperature: 1.092857
Total energy: -962.283723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.283723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.506288 (E_RNA)
where:
Base-Base interactions energy: -666.718
where: short stacking energy: -271.903
Base-Backbone interact. energy: -0.812
local terms energy: -304.976047
where:
bonds (distance) C4'-P energy: -64.215
bonds (distance) P-C4' energy: -57.665
flat angles C4'-P-C4' energy: -70.483
flat angles P-C4'-P energy: -42.801
tors. eta vs tors. theta energy: -69.811
Dist. restrs. and SS energy: 10.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 102
Temperature: 1.157143
Total energy: -942.746570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.746570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.452597 (E_RNA)
where:
Base-Base interactions energy: -662.065
where: short stacking energy: -276.378
Base-Backbone interact. energy: -0.235
local terms energy: -289.152848
where:
bonds (distance) C4'-P energy: -53.030
bonds (distance) P-C4' energy: -58.865
flat angles C4'-P-C4' energy: -67.194
flat angles P-C4'-P energy: -41.034
tors. eta vs tors. theta energy: -69.031
Dist. restrs. and SS energy: 8.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 102
Temperature: 1.221429
Total energy: -879.562804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.562804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.550921 (E_RNA)
where:
Base-Base interactions energy: -630.661
where: short stacking energy: -249.597
Base-Backbone interact. energy: -2.992
local terms energy: -251.897329
where:
bonds (distance) C4'-P energy: -46.788
bonds (distance) P-C4' energy: -55.607
flat angles C4'-P-C4' energy: -67.875
flat angles P-C4'-P energy: -15.568
tors. eta vs tors. theta energy: -66.060
Dist. restrs. and SS energy: 5.988 (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: 6
=====================================
Write number: 102
Temperature: 1.285714
Total energy: -812.326458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.326458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.488536 (E_RNA)
where:
Base-Base interactions energy: -570.989
where: short stacking energy: -219.628
Base-Backbone interact. energy: -2.253
local terms energy: -252.246809
where:
bonds (distance) C4'-P energy: -54.193
bonds (distance) P-C4' energy: -65.260
flat angles C4'-P-C4' energy: -43.599
flat angles P-C4'-P energy: -38.021
tors. eta vs tors. theta energy: -51.174
Dist. restrs. and SS energy: 13.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -755.777138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.777138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.756516 (E_RNA)
where:
Base-Base interactions energy: -530.911
where: short stacking energy: -203.243
Base-Backbone interact. energy: -1.170
local terms energy: -240.675626
where:
bonds (distance) C4'-P energy: -41.397
bonds (distance) P-C4' energy: -44.214
flat angles C4'-P-C4' energy: -65.685
flat angles P-C4'-P energy: -35.805
tors. eta vs tors. theta energy: -53.575
Dist. restrs. and SS energy: 16.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -1142.030144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.030144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.339960 (E_RNA)
where:
Base-Base interactions energy: -794.592
where: short stacking energy: -329.380
Base-Backbone interact. energy: -0.353
local terms energy: -349.394973
where:
bonds (distance) C4'-P energy: -69.811
bonds (distance) P-C4' energy: -75.027
flat angles C4'-P-C4' energy: -63.767
flat angles P-C4'-P energy: -45.188
tors. eta vs tors. theta energy: -95.602
Dist. restrs. and SS energy: 2.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 103
Temperature: 0.964286
Total energy: -1081.618453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.618453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.357103 (E_RNA)
where:
Base-Base interactions energy: -759.831
where: short stacking energy: -336.537
Base-Backbone interact. energy: -1.552
local terms energy: -331.974167
where:
bonds (distance) C4'-P energy: -64.993
bonds (distance) P-C4' energy: -55.376
flat angles C4'-P-C4' energy: -68.260
flat angles P-C4'-P energy: -53.526
tors. eta vs tors. theta energy: -89.819
Dist. restrs. and SS energy: 11.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 103
Temperature: 1.028571
Total energy: -1079.019949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.019949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.491610 (E_RNA)
where:
Base-Base interactions energy: -751.372
where: short stacking energy: -311.573
Base-Backbone interact. energy: -1.566
local terms energy: -328.553679
where:
bonds (distance) C4'-P energy: -67.074
bonds (distance) P-C4' energy: -61.303
flat angles C4'-P-C4' energy: -63.778
flat angles P-C4'-P energy: -51.520
tors. eta vs tors. theta energy: -84.879
Dist. restrs. and SS energy: 2.472 (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: 103
Temperature: 1.092857
Total energy: -1003.032301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.032301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.108763 (E_RNA)
where:
Base-Base interactions energy: -694.020
where: short stacking energy: -274.789
Base-Backbone interact. energy: 3.880
local terms energy: -324.968339
where:
bonds (distance) C4'-P energy: -56.971
bonds (distance) P-C4' energy: -69.225
flat angles C4'-P-C4' energy: -67.418
flat angles P-C4'-P energy: -49.616
tors. eta vs tors. theta energy: -81.739
Dist. restrs. and SS energy: 12.076 (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: 4
=====================================
Write number: 103
Temperature: 1.157143
Total energy: -921.054684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.054684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.950971 (E_RNA)
where:
Base-Base interactions energy: -648.131
where: short stacking energy: -268.189
Base-Backbone interact. energy: 0.157
local terms energy: -284.977678
where:
bonds (distance) C4'-P energy: -55.383
bonds (distance) P-C4' energy: -57.014
flat angles C4'-P-C4' energy: -60.915
flat angles P-C4'-P energy: -36.974
tors. eta vs tors. theta energy: -74.692
Dist. restrs. and SS energy: 11.896 (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: 8
=====================================
Write number: 103
Temperature: 1.221429
Total energy: -869.730984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.730984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.588334 (E_RNA)
where:
Base-Base interactions energy: -623.878
where: short stacking energy: -250.183
Base-Backbone interact. energy: -0.542
local terms energy: -252.168433
where:
bonds (distance) C4'-P energy: -50.439
bonds (distance) P-C4' energy: -53.166
flat angles C4'-P-C4' energy: -64.308
flat angles P-C4'-P energy: -27.279
tors. eta vs tors. theta energy: -56.977
Dist. restrs. and SS energy: 6.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 103
Temperature: 1.285714
Total energy: -814.117589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.117589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.199073 (E_RNA)
where:
Base-Base interactions energy: -561.819
where: short stacking energy: -232.375
Base-Backbone interact. energy: -0.350
local terms energy: -267.029769
where:
bonds (distance) C4'-P energy: -60.725
bonds (distance) P-C4' energy: -46.034
flat angles C4'-P-C4' energy: -71.874
flat angles P-C4'-P energy: -30.804
tors. eta vs tors. theta energy: -57.593
Dist. restrs. and SS energy: 15.081 (S_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: 103
Temperature: 1.350000
Total energy: -827.240999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.240999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.048319 (E_RNA)
where:
Base-Base interactions energy: -569.671
where: short stacking energy: -216.319
Base-Backbone interact. energy: -0.712
local terms energy: -263.665248
where:
bonds (distance) C4'-P energy: -52.112
bonds (distance) P-C4' energy: -49.381
flat angles C4'-P-C4' energy: -57.773
flat angles P-C4'-P energy: -43.562
tors. eta vs tors. theta energy: -60.837
Dist. restrs. and SS energy: 6.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -1121.267276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.267276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.823140 (E_RNA)
where:
Base-Base interactions energy: -783.204
where: short stacking energy: -341.932
Base-Backbone interact. energy: -1.374
local terms energy: -345.244581
where:
bonds (distance) C4'-P energy: -54.494
bonds (distance) P-C4' energy: -77.462
flat angles C4'-P-C4' energy: -74.065
flat angles P-C4'-P energy: -48.650
tors. eta vs tors. theta energy: -90.573
Dist. restrs. and SS energy: 8.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 104
Temperature: 0.964286
Total energy: -1121.920101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.920101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.776088 (E_RNA)
where:
Base-Base interactions energy: -786.429
where: short stacking energy: -331.559
Base-Backbone interact. energy: -1.985
local terms energy: -336.361442
where:
bonds (distance) C4'-P energy: -53.891
bonds (distance) P-C4' energy: -69.600
flat angles C4'-P-C4' energy: -70.104
flat angles P-C4'-P energy: -48.470
tors. eta vs tors. theta energy: -94.297
Dist. restrs. and SS energy: 2.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 104
Temperature: 1.028571
Total energy: -1036.570449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.570449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.472444 (E_RNA)
where:
Base-Base interactions energy: -710.337
where: short stacking energy: -291.253
Base-Backbone interact. energy: -0.872
local terms energy: -331.263132
where:
bonds (distance) C4'-P energy: -61.706
bonds (distance) P-C4' energy: -65.409
flat angles C4'-P-C4' energy: -72.343
flat angles P-C4'-P energy: -48.545
tors. eta vs tors. theta energy: -83.262
Dist. restrs. and SS energy: 5.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 104
Temperature: 1.092857
Total energy: -1004.789077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.789077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.299979 (E_RNA)
where:
Base-Base interactions energy: -715.710
where: short stacking energy: -283.388
Base-Backbone interact. energy: 1.889
local terms energy: -294.479025
where:
bonds (distance) C4'-P energy: -61.445
bonds (distance) P-C4' energy: -54.380
flat angles C4'-P-C4' energy: -69.235
flat angles P-C4'-P energy: -39.061
tors. eta vs tors. theta energy: -70.358
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: 5, replica: 4
=====================================
Write number: 104
Temperature: 1.157143
Total energy: -904.644101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.644101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.554220 (E_RNA)
where:
Base-Base interactions energy: -628.703
where: short stacking energy: -256.063
Base-Backbone interact. energy: -0.308
local terms energy: -285.543166
where:
bonds (distance) C4'-P energy: -57.648
bonds (distance) P-C4' energy: -64.978
flat angles C4'-P-C4' energy: -65.494
flat angles P-C4'-P energy: -33.254
tors. eta vs tors. theta energy: -64.169
Dist. restrs. and SS energy: 9.910 (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: 104
Temperature: 1.221429
Total energy: -829.417689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.417689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.871072 (E_RNA)
where:
Base-Base interactions energy: -579.070
where: short stacking energy: -227.391
Base-Backbone interact. energy: -0.250
local terms energy: -257.551751
where:
bonds (distance) C4'-P energy: -59.752
bonds (distance) P-C4' energy: -61.759
flat angles C4'-P-C4' energy: -55.233
flat angles P-C4'-P energy: -30.825
tors. eta vs tors. theta energy: -49.983
Dist. restrs. and SS energy: 7.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 104
Temperature: 1.285714
Total energy: -816.327802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.327802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.208682 (E_RNA)
where:
Base-Base interactions energy: -582.411
where: short stacking energy: -209.594
Base-Backbone interact. energy: -1.224
local terms energy: -241.574010
where:
bonds (distance) C4'-P energy: -45.406
bonds (distance) P-C4' energy: -51.863
flat angles C4'-P-C4' energy: -53.324
flat angles P-C4'-P energy: -41.470
tors. eta vs tors. theta energy: -49.511
Dist. restrs. and SS energy: 8.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -798.400461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.400461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.460961 (E_RNA)
where:
Base-Base interactions energy: -583.116
where: short stacking energy: -208.567
Base-Backbone interact. energy: 0.251
local terms energy: -228.596135
where:
bonds (distance) C4'-P energy: -43.627
bonds (distance) P-C4' energy: -49.969
flat angles C4'-P-C4' energy: -54.379
flat angles P-C4'-P energy: -28.794
tors. eta vs tors. theta energy: -51.827
Dist. restrs. and SS energy: 13.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -1126.409103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.409103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.642148 (E_RNA)
where:
Base-Base interactions energy: -779.427
where: short stacking energy: -341.955
Base-Backbone interact. energy: -1.808
local terms energy: -357.406874
where:
bonds (distance) C4'-P energy: -74.489
bonds (distance) P-C4' energy: -64.768
flat angles C4'-P-C4' energy: -72.293
flat angles P-C4'-P energy: -47.074
tors. eta vs tors. theta energy: -98.783
Dist. restrs. and SS energy: 12.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 105
Temperature: 0.964286
Total energy: -1093.735756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.735756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.323462 (E_RNA)
where:
Base-Base interactions energy: -757.174
where: short stacking energy: -315.939
Base-Backbone interact. energy: -0.372
local terms energy: -339.777145
where:
bonds (distance) C4'-P energy: -68.815
bonds (distance) P-C4' energy: -71.149
flat angles C4'-P-C4' energy: -64.766
flat angles P-C4'-P energy: -52.920
tors. eta vs tors. theta energy: -82.127
Dist. restrs. and SS energy: 3.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 105
Temperature: 1.028571
Total energy: -1023.927777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.927777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.768243 (E_RNA)
where:
Base-Base interactions energy: -718.357
where: short stacking energy: -292.936
Base-Backbone interact. energy: -1.175
local terms energy: -310.235500
where:
bonds (distance) C4'-P energy: -51.430
bonds (distance) P-C4' energy: -67.697
flat angles C4'-P-C4' energy: -62.932
flat angles P-C4'-P energy: -43.106
tors. eta vs tors. theta energy: -85.070
Dist. restrs. and SS energy: 5.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 105
Temperature: 1.092857
Total energy: -968.845617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.845617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.504941 (E_RNA)
where:
Base-Base interactions energy: -694.159
where: short stacking energy: -272.705
Base-Backbone interact. energy: 1.356
local terms energy: -278.702799
where:
bonds (distance) C4'-P energy: -43.329
bonds (distance) P-C4' energy: -62.764
flat angles C4'-P-C4' energy: -58.044
flat angles P-C4'-P energy: -50.596
tors. eta vs tors. theta energy: -63.969
Dist. restrs. and SS energy: 2.659 (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: 4
=====================================
Write number: 105
Temperature: 1.157143
Total energy: -903.376934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.376934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.315010 (E_RNA)
where:
Base-Base interactions energy: -637.761
where: short stacking energy: -263.445
Base-Backbone interact. energy: -0.586
local terms energy: -271.968236
where:
bonds (distance) C4'-P energy: -59.669
bonds (distance) P-C4' energy: -49.138
flat angles C4'-P-C4' energy: -55.385
flat angles P-C4'-P energy: -41.277
tors. eta vs tors. theta energy: -66.499
Dist. restrs. and SS energy: 6.938 (S_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: 105
Temperature: 1.221429
Total energy: -870.650594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.650594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.925146 (E_RNA)
where:
Base-Base interactions energy: -612.399
where: short stacking energy: -235.893
Base-Backbone interact. energy: -0.952
local terms energy: -264.574279
where:
bonds (distance) C4'-P energy: -58.656
bonds (distance) P-C4' energy: -57.011
flat angles C4'-P-C4' energy: -68.536
flat angles P-C4'-P energy: -23.625
tors. eta vs tors. theta energy: -56.746
Dist. restrs. and SS energy: 7.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 105
Temperature: 1.285714
Total energy: -796.401701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.401701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.680788 (E_RNA)
where:
Base-Base interactions energy: -548.125
where: short stacking energy: -218.924
Base-Backbone interact. energy: 1.207
local terms energy: -256.762826
where:
bonds (distance) C4'-P energy: -54.986
bonds (distance) P-C4' energy: -53.477
flat angles C4'-P-C4' energy: -66.360
flat angles P-C4'-P energy: -29.946
tors. eta vs tors. theta energy: -51.994
Dist. restrs. and SS energy: 7.279 (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: 6
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -778.652442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.652442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.487382 (E_RNA)
where:
Base-Base interactions energy: -562.916
where: short stacking energy: -207.092
Base-Backbone interact. energy: -0.855
local terms energy: -224.716366
where:
bonds (distance) C4'-P energy: -44.888
bonds (distance) P-C4' energy: -50.509
flat angles C4'-P-C4' energy: -41.346
flat angles P-C4'-P energy: -25.000
tors. eta vs tors. theta energy: -62.973
Dist. restrs. and SS energy: 9.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -1123.302674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.302674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.801041 (E_RNA)
where:
Base-Base interactions energy: -771.308
where: short stacking energy: -341.346
Base-Backbone interact. energy: -1.608
local terms energy: -365.885059
where:
bonds (distance) C4'-P energy: -69.797
bonds (distance) P-C4' energy: -78.591
flat angles C4'-P-C4' energy: -77.059
flat angles P-C4'-P energy: -48.272
tors. eta vs tors. theta energy: -92.167
Dist. restrs. and SS energy: 15.498 (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: 2
=====================================
Write number: 106
Temperature: 0.964286
Total energy: -1100.421993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.421993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.514910 (E_RNA)
where:
Base-Base interactions energy: -762.616
where: short stacking energy: -313.733
Base-Backbone interact. energy: -0.433
local terms energy: -339.466268
where:
bonds (distance) C4'-P energy: -61.975
bonds (distance) P-C4' energy: -71.164
flat angles C4'-P-C4' energy: -71.888
flat angles P-C4'-P energy: -49.516
tors. eta vs tors. theta energy: -84.923
Dist. restrs. and SS energy: 2.093 (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: 106
Temperature: 1.028571
Total energy: -1014.535076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.535076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.476404 (E_RNA)
where:
Base-Base interactions energy: -717.255
where: short stacking energy: -293.058
Base-Backbone interact. energy: 1.155
local terms energy: -304.376133
where:
bonds (distance) C4'-P energy: -60.674
bonds (distance) P-C4' energy: -49.416
flat angles C4'-P-C4' energy: -75.386
flat angles P-C4'-P energy: -39.550
tors. eta vs tors. theta energy: -79.351
Dist. restrs. and SS energy: 5.941 (S_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: 106
Temperature: 1.092857
Total energy: -991.516694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.516694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.175512 (E_RNA)
where:
Base-Base interactions energy: -683.775
where: short stacking energy: -266.338
Base-Backbone interact. energy: -1.431
local terms energy: -308.968882
where:
bonds (distance) C4'-P energy: -64.620
bonds (distance) P-C4' energy: -64.967
flat angles C4'-P-C4' energy: -67.169
flat angles P-C4'-P energy: -46.311
tors. eta vs tors. theta energy: -65.901
Dist. restrs. and SS energy: 2.659 (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: 4
=====================================
Write number: 106
Temperature: 1.157143
Total energy: -926.542796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.542796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.384779 (E_RNA)
where:
Base-Base interactions energy: -653.065
where: short stacking energy: -249.716
Base-Backbone interact. energy: -1.419
local terms energy: -279.901371
where:
bonds (distance) C4'-P energy: -52.881
bonds (distance) P-C4' energy: -61.380
flat angles C4'-P-C4' energy: -62.379
flat angles P-C4'-P energy: -39.818
tors. eta vs tors. theta energy: -63.444
Dist. restrs. and SS energy: 7.842 (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: 1
=====================================
Write number: 106
Temperature: 1.221429
Total energy: -875.748264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.748264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.776658 (E_RNA)
where:
Base-Base interactions energy: -623.139
where: short stacking energy: -259.419
Base-Backbone interact. energy: 2.114
local terms energy: -263.752122
where:
bonds (distance) C4'-P energy: -51.546
bonds (distance) P-C4' energy: -56.551
flat angles C4'-P-C4' energy: -58.560
flat angles P-C4'-P energy: -32.285
tors. eta vs tors. theta energy: -64.809
Dist. restrs. and SS energy: 9.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 106
Temperature: 1.285714
Total energy: -810.153690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.153690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.421445 (E_RNA)
where:
Base-Base interactions energy: -568.615
where: short stacking energy: -217.202
Base-Backbone interact. energy: 2.322
local terms energy: -250.128684
where:
bonds (distance) C4'-P energy: -44.425
bonds (distance) P-C4' energy: -54.012
flat angles C4'-P-C4' energy: -72.855
flat angles P-C4'-P energy: -39.697
tors. eta vs tors. theta energy: -39.139
Dist. restrs. and SS energy: 6.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -802.553932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.553932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.161254 (E_RNA)
where:
Base-Base interactions energy: -579.554
where: short stacking energy: -229.681
Base-Backbone interact. energy: -1.000
local terms energy: -233.606919
where:
bonds (distance) C4'-P energy: -46.686
bonds (distance) P-C4' energy: -37.221
flat angles C4'-P-C4' energy: -52.614
flat angles P-C4'-P energy: -34.970
tors. eta vs tors. theta energy: -62.115
Dist. restrs. and SS energy: 11.607 (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: 5
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -1135.041257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.041257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.712608 (E_RNA)
where:
Base-Base interactions energy: -779.505
where: short stacking energy: -343.870
Base-Backbone interact. energy: -1.718
local terms energy: -364.489584
where:
bonds (distance) C4'-P energy: -69.845
bonds (distance) P-C4' energy: -64.540
flat angles C4'-P-C4' energy: -76.497
flat angles P-C4'-P energy: -50.904
tors. eta vs tors. theta energy: -102.704
Dist. restrs. and SS energy: 10.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 107
Temperature: 0.964286
Total energy: -1117.343966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.343966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.104651 (E_RNA)
where:
Base-Base interactions energy: -786.547
where: short stacking energy: -321.637
Base-Backbone interact. energy: -0.803
local terms energy: -332.754973
where:
bonds (distance) C4'-P energy: -62.853
bonds (distance) P-C4' energy: -73.927
flat angles C4'-P-C4' energy: -68.874
flat angles P-C4'-P energy: -42.985
tors. eta vs tors. theta energy: -84.116
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: 3, replica: 7
=====================================
Write number: 107
Temperature: 1.028571
Total energy: -1018.600763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.600763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.895181 (E_RNA)
where:
Base-Base interactions energy: -712.443
where: short stacking energy: -273.638
Base-Backbone interact. energy: 0.649
local terms energy: -308.101738
where:
bonds (distance) C4'-P energy: -57.533
bonds (distance) P-C4' energy: -70.799
flat angles C4'-P-C4' energy: -64.015
flat angles P-C4'-P energy: -36.725
tors. eta vs tors. theta energy: -79.029
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: 4, replica: 4
=====================================
Write number: 107
Temperature: 1.092857
Total energy: -945.530086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.530086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.247789 (E_RNA)
where:
Base-Base interactions energy: -670.743
where: short stacking energy: -264.252
Base-Backbone interact. energy: 0.981
local terms energy: -288.486678
where:
bonds (distance) C4'-P energy: -59.198
bonds (distance) P-C4' energy: -52.256
flat angles C4'-P-C4' energy: -66.169
flat angles P-C4'-P energy: -38.045
tors. eta vs tors. theta energy: -72.819
Dist. restrs. and SS energy: 12.718 (S_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: 107
Temperature: 1.157143
Total energy: -951.334908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.334908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.080348 (E_RNA)
where:
Base-Base interactions energy: -663.166
where: short stacking energy: -260.189
Base-Backbone interact. energy: -0.590
local terms energy: -292.324013
where:
bonds (distance) C4'-P energy: -51.282
bonds (distance) P-C4' energy: -69.923
flat angles C4'-P-C4' energy: -68.064
flat angles P-C4'-P energy: -35.326
tors. eta vs tors. theta energy: -67.728
Dist. restrs. and SS energy: 4.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 107
Temperature: 1.221429
Total energy: -872.641445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.641445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.641924 (E_RNA)
where:
Base-Base interactions energy: -619.789
where: short stacking energy: -257.069
Base-Backbone interact. energy: 2.550
local terms energy: -264.402422
where:
bonds (distance) C4'-P energy: -37.814
bonds (distance) P-C4' energy: -57.091
flat angles C4'-P-C4' energy: -64.286
flat angles P-C4'-P energy: -46.602
tors. eta vs tors. theta energy: -58.610
Dist. restrs. and SS energy: 9.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 107
Temperature: 1.285714
Total energy: -798.593983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.593983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.757230 (E_RNA)
where:
Base-Base interactions energy: -541.632
where: short stacking energy: -208.276
Base-Backbone interact. energy: -0.993
local terms energy: -266.132318
where:
bonds (distance) C4'-P energy: -58.190
bonds (distance) P-C4' energy: -55.465
flat angles C4'-P-C4' energy: -59.892
flat angles P-C4'-P energy: -41.873
tors. eta vs tors. theta energy: -50.713
Dist. restrs. and SS energy: 10.163 (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: 107
Temperature: 1.350000
Total energy: -806.503362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.503362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.038618 (E_RNA)
where:
Base-Base interactions energy: -573.760
where: short stacking energy: -227.516
Base-Backbone interact. energy: 1.781
local terms energy: -245.059715
where:
bonds (distance) C4'-P energy: -61.135
bonds (distance) P-C4' energy: -39.425
flat angles C4'-P-C4' energy: -47.564
flat angles P-C4'-P energy: -37.560
tors. eta vs tors. theta energy: -59.375
Dist. restrs. and SS energy: 10.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -1137.278027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.278027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.921550 (E_RNA)
where:
Base-Base interactions energy: -784.085
where: short stacking energy: -331.240
Base-Backbone interact. energy: -2.886
local terms energy: -352.950510
where:
bonds (distance) C4'-P energy: -67.593
bonds (distance) P-C4' energy: -72.128
flat angles C4'-P-C4' energy: -69.768
flat angles P-C4'-P energy: -49.565
tors. eta vs tors. theta energy: -93.897
Dist. restrs. and SS energy: 2.644 (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: 5
=====================================
Write number: 108
Temperature: 0.964286
Total energy: -1080.621311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.621311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.597202 (E_RNA)
where:
Base-Base interactions energy: -743.794
where: short stacking energy: -312.808
Base-Backbone interact. energy: -1.200
local terms energy: -346.603041
where:
bonds (distance) C4'-P energy: -58.621
bonds (distance) P-C4' energy: -72.377
flat angles C4'-P-C4' energy: -70.925
flat angles P-C4'-P energy: -55.261
tors. eta vs tors. theta energy: -89.419
Dist. restrs. and SS energy: 10.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 108
Temperature: 1.028571
Total energy: -1021.332935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.332935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.276817 (E_RNA)
where:
Base-Base interactions energy: -721.505
where: short stacking energy: -280.537
Base-Backbone interact. energy: -0.378
local terms energy: -302.393683
where:
bonds (distance) C4'-P energy: -58.431
bonds (distance) P-C4' energy: -49.918
flat angles C4'-P-C4' energy: -69.116
flat angles P-C4'-P energy: -46.014
tors. eta vs tors. theta energy: -78.914
Dist. restrs. and SS energy: 2.944 (S_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: 108
Temperature: 1.092857
Total energy: -968.147456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.147456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.384045 (E_RNA)
where:
Base-Base interactions energy: -688.385
where: short stacking energy: -276.227
Base-Backbone interact. energy: -0.012
local terms energy: -284.987137
where:
bonds (distance) C4'-P energy: -59.462
bonds (distance) P-C4' energy: -52.134
flat angles C4'-P-C4' energy: -55.487
flat angles P-C4'-P energy: -47.968
tors. eta vs tors. theta energy: -69.936
Dist. restrs. and SS energy: 5.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 108
Temperature: 1.157143
Total energy: -964.052683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.052683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.134145 (E_RNA)
where:
Base-Base interactions energy: -692.098
where: short stacking energy: -273.353
Base-Backbone interact. energy: -1.194
local terms energy: -274.842339
where:
bonds (distance) C4'-P energy: -48.704
bonds (distance) P-C4' energy: -44.194
flat angles C4'-P-C4' energy: -68.207
flat angles P-C4'-P energy: -37.354
tors. eta vs tors. theta energy: -76.383
Dist. restrs. and SS energy: 4.081 (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: 1
=====================================
Write number: 108
Temperature: 1.221429
Total energy: -838.537799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.537799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.880737 (E_RNA)
where:
Base-Base interactions energy: -582.289
where: short stacking energy: -209.105
Base-Backbone interact. energy: -0.856
local terms energy: -263.735341
where:
bonds (distance) C4'-P energy: -57.931
bonds (distance) P-C4' energy: -48.991
flat angles C4'-P-C4' energy: -65.941
flat angles P-C4'-P energy: -36.096
tors. eta vs tors. theta energy: -54.776
Dist. restrs. and SS energy: 8.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 108
Temperature: 1.285714
Total energy: -796.502712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -796.502712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.868812 (E_RNA)
where:
Base-Base interactions energy: -549.881
where: short stacking energy: -215.735
Base-Backbone interact. energy: -1.191
local terms energy: -259.796290
where:
bonds (distance) C4'-P energy: -57.728
bonds (distance) P-C4' energy: -61.951
flat angles C4'-P-C4' energy: -56.635
flat angles P-C4'-P energy: -26.786
tors. eta vs tors. theta energy: -56.696
Dist. restrs. and SS energy: 14.366 (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: 8
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -758.112554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.112554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.951292 (E_RNA)
where:
Base-Base interactions energy: -532.380
where: short stacking energy: -197.547
Base-Backbone interact. energy: -1.847
local terms energy: -232.724160
where:
bonds (distance) C4'-P energy: -54.363
bonds (distance) P-C4' energy: -48.642
flat angles C4'-P-C4' energy: -58.653
flat angles P-C4'-P energy: -30.720
tors. eta vs tors. theta energy: -40.346
Dist. restrs. and SS energy: 8.839 (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: 2
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -1132.668298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.668298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.262332 (E_RNA)
where:
Base-Base interactions energy: -773.696
where: short stacking energy: -325.288
Base-Backbone interact. energy: -3.185
local terms energy: -358.381287
where:
bonds (distance) C4'-P energy: -64.638
bonds (distance) P-C4' energy: -75.863
flat angles C4'-P-C4' energy: -78.555
flat angles P-C4'-P energy: -48.660
tors. eta vs tors. theta energy: -90.666
Dist. restrs. and SS energy: 2.594 (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: 5
=====================================
Write number: 109
Temperature: 0.964286
Total energy: -1072.825160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.825160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.189932 (E_RNA)
where:
Base-Base interactions energy: -757.335
where: short stacking energy: -326.526
Base-Backbone interact. energy: -0.682
local terms energy: -325.173157
where:
bonds (distance) C4'-P energy: -45.756
bonds (distance) P-C4' energy: -72.389
flat angles C4'-P-C4' energy: -70.416
flat angles P-C4'-P energy: -49.264
tors. eta vs tors. theta energy: -87.348
Dist. restrs. and SS energy: 10.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 109
Temperature: 1.028571
Total energy: -1038.873105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.873105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.906881 (E_RNA)
where:
Base-Base interactions energy: -721.939
where: short stacking energy: -296.407
Base-Backbone interact. energy: -0.193
local terms energy: -319.775032
where:
bonds (distance) C4'-P energy: -62.064
bonds (distance) P-C4' energy: -61.974
flat angles C4'-P-C4' energy: -70.806
flat angles P-C4'-P energy: -42.892
tors. eta vs tors. theta energy: -82.039
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: 4, replica: 3
=====================================
Write number: 109
Temperature: 1.092857
Total energy: -1017.000515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.000515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.867763 (E_RNA)
where:
Base-Base interactions energy: -706.961
where: short stacking energy: -288.532
Base-Backbone interact. energy: -0.677
local terms energy: -313.230541
where:
bonds (distance) C4'-P energy: -59.245
bonds (distance) P-C4' energy: -64.328
flat angles C4'-P-C4' energy: -64.603
flat angles P-C4'-P energy: -46.368
tors. eta vs tors. theta energy: -78.687
Dist. restrs. and SS energy: 3.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 109
Temperature: 1.157143
Total energy: -948.771224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.771224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.800813 (E_RNA)
where:
Base-Base interactions energy: -688.167
where: short stacking energy: -275.221
Base-Backbone interact. energy: -0.148
local terms energy: -268.485826
where:
bonds (distance) C4'-P energy: -48.409
bonds (distance) P-C4' energy: -59.801
flat angles C4'-P-C4' energy: -46.933
flat angles P-C4'-P energy: -43.645
tors. eta vs tors. theta energy: -69.697
Dist. restrs. and SS energy: 8.030 (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: 1
=====================================
Write number: 109
Temperature: 1.221429
Total energy: -883.448747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.448747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -896.603055 (E_RNA)
where:
Base-Base interactions energy: -616.009
where: short stacking energy: -250.150
Base-Backbone interact. energy: -0.368
local terms energy: -280.226196
where:
bonds (distance) C4'-P energy: -64.127
bonds (distance) P-C4' energy: -45.283
flat angles C4'-P-C4' energy: -68.287
flat angles P-C4'-P energy: -35.634
tors. eta vs tors. theta energy: -66.895
Dist. restrs. and SS energy: 13.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 109
Temperature: 1.285714
Total energy: -798.283609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.283609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.621357 (E_RNA)
where:
Base-Base interactions energy: -572.759
where: short stacking energy: -220.321
Base-Backbone interact. energy: 1.912
local terms energy: -234.773738
where:
bonds (distance) C4'-P energy: -55.664
bonds (distance) P-C4' energy: -56.516
flat angles C4'-P-C4' energy: -46.109
flat angles P-C4'-P energy: -30.290
tors. eta vs tors. theta energy: -46.194
Dist. restrs. and SS energy: 7.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -749.282982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.282982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -759.883010 (E_RNA)
where:
Base-Base interactions energy: -536.890
where: short stacking energy: -196.978
Base-Backbone interact. energy: -1.055
local terms energy: -221.938875
where:
bonds (distance) C4'-P energy: -38.482
bonds (distance) P-C4' energy: -56.698
flat angles C4'-P-C4' energy: -45.152
flat angles P-C4'-P energy: -28.258
tors. eta vs tors. theta energy: -53.349
Dist. restrs. and SS energy: 10.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -1131.105279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.105279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.640435 (E_RNA)
where:
Base-Base interactions energy: -776.765
where: short stacking energy: -320.427
Base-Backbone interact. energy: -2.778
local terms energy: -354.097333
where:
bonds (distance) C4'-P energy: -72.055
bonds (distance) P-C4' energy: -64.009
flat angles C4'-P-C4' energy: -72.909
flat angles P-C4'-P energy: -51.955
tors. eta vs tors. theta energy: -93.170
Dist. restrs. and SS energy: 2.535 (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: 5
=====================================
Write number: 110
Temperature: 0.964286
Total energy: -1096.874690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.874690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.796088 (E_RNA)
where:
Base-Base interactions energy: -770.589
where: short stacking energy: -329.067
Base-Backbone interact. energy: -2.789
local terms energy: -335.418174
where:
bonds (distance) C4'-P energy: -61.578
bonds (distance) P-C4' energy: -59.415
flat angles C4'-P-C4' energy: -70.509
flat angles P-C4'-P energy: -49.036
tors. eta vs tors. theta energy: -94.880
Dist. restrs. and SS energy: 11.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 110
Temperature: 1.028571
Total energy: -1040.270861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.270861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.026175 (E_RNA)
where:
Base-Base interactions energy: -728.352
where: short stacking energy: -287.215
Base-Backbone interact. energy: 0.045
local terms energy: -314.719516
where:
bonds (distance) C4'-P energy: -61.771
bonds (distance) P-C4' energy: -68.133
flat angles C4'-P-C4' energy: -60.931
flat angles P-C4'-P energy: -49.301
tors. eta vs tors. theta energy: -74.582
Dist. restrs. and SS energy: 2.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 110
Temperature: 1.092857
Total energy: -988.959205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.959205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.070760 (E_RNA)
where:
Base-Base interactions energy: -701.008
where: short stacking energy: -283.675
Base-Backbone interact. energy: -0.169
local terms energy: -293.894424
where:
bonds (distance) C4'-P energy: -60.300
bonds (distance) P-C4' energy: -45.918
flat angles C4'-P-C4' energy: -64.048
flat angles P-C4'-P energy: -42.065
tors. eta vs tors. theta energy: -81.563
Dist. restrs. and SS energy: 6.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 110
Temperature: 1.157143
Total energy: -896.387760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.387760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.019919 (E_RNA)
where:
Base-Base interactions energy: -643.218
where: short stacking energy: -243.184
Base-Backbone interact. energy: -0.003
local terms energy: -259.799020
where:
bonds (distance) C4'-P energy: -52.233
bonds (distance) P-C4' energy: -59.695
flat angles C4'-P-C4' energy: -50.802
flat angles P-C4'-P energy: -37.989
tors. eta vs tors. theta energy: -59.081
Dist. restrs. and SS energy: 6.632 (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: 110
Temperature: 1.221429
Total energy: -879.304532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.304532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.036223 (E_RNA)
where:
Base-Base interactions energy: -626.050
where: short stacking energy: -245.446
Base-Backbone interact. energy: 0.617
local terms energy: -263.617972
where:
bonds (distance) C4'-P energy: -49.720
bonds (distance) P-C4' energy: -59.376
flat angles C4'-P-C4' energy: -56.147
flat angles P-C4'-P energy: -42.131
tors. eta vs tors. theta energy: -56.244
Dist. restrs. and SS energy: 9.732 (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: 6
=====================================
Write number: 110
Temperature: 1.285714
Total energy: -825.136765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.136765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.457424 (E_RNA)
where:
Base-Base interactions energy: -578.635
where: short stacking energy: -221.123
Base-Backbone interact. energy: 3.975
local terms energy: -259.797523
where:
bonds (distance) C4'-P energy: -53.107
bonds (distance) P-C4' energy: -51.295
flat angles C4'-P-C4' energy: -61.375
flat angles P-C4'-P energy: -35.319
tors. eta vs tors. theta energy: -58.702
Dist. restrs. and SS energy: 9.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -853.550092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.550092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.926380 (E_RNA)
where:
Base-Base interactions energy: -611.613
where: short stacking energy: -239.332
Base-Backbone interact. energy: -2.176
local terms energy: -254.137501
where:
bonds (distance) C4'-P energy: -51.424
bonds (distance) P-C4' energy: -41.764
flat angles C4'-P-C4' energy: -63.622
flat angles P-C4'-P energy: -38.426
tors. eta vs tors. theta energy: -58.901
Dist. restrs. and SS energy: 14.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -1120.323483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.323483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.693406 (E_RNA)
where:
Base-Base interactions energy: -764.457
where: short stacking energy: -326.028
Base-Backbone interact. energy: 1.440
local terms energy: -359.676700
where:
bonds (distance) C4'-P energy: -61.721
bonds (distance) P-C4' energy: -79.310
flat angles C4'-P-C4' energy: -76.096
flat angles P-C4'-P energy: -52.189
tors. eta vs tors. theta energy: -90.361
Dist. restrs. and SS energy: 2.370 (S_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: 111
Temperature: 0.964286
Total energy: -1081.865942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.865942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.954669 (E_RNA)
where:
Base-Base interactions energy: -757.776
where: short stacking energy: -318.022
Base-Backbone interact. energy: -1.708
local terms energy: -336.470657
where:
bonds (distance) C4'-P energy: -58.916
bonds (distance) P-C4' energy: -71.380
flat angles C4'-P-C4' energy: -68.065
flat angles P-C4'-P energy: -48.916
tors. eta vs tors. theta energy: -89.193
Dist. restrs. and SS energy: 14.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 111
Temperature: 1.028571
Total energy: -1028.322467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.322467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.885332 (E_RNA)
where:
Base-Base interactions energy: -716.148
where: short stacking energy: -294.856
Base-Backbone interact. energy: -0.911
local terms energy: -316.826293
where:
bonds (distance) C4'-P energy: -53.205
bonds (distance) P-C4' energy: -67.788
flat angles C4'-P-C4' energy: -72.898
flat angles P-C4'-P energy: -51.181
tors. eta vs tors. theta energy: -71.754
Dist. restrs. and SS energy: 5.563 (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: 7
=====================================
Write number: 111
Temperature: 1.092857
Total energy: -960.644667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.644667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.239765 (E_RNA)
where:
Base-Base interactions energy: -674.877
where: short stacking energy: -279.464
Base-Backbone interact. energy: 0.639
local terms energy: -296.002049
where:
bonds (distance) C4'-P energy: -63.769
bonds (distance) P-C4' energy: -57.932
flat angles C4'-P-C4' energy: -59.840
flat angles P-C4'-P energy: -40.920
tors. eta vs tors. theta energy: -73.541
Dist. restrs. and SS energy: 9.595 (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: 4
=====================================
Write number: 111
Temperature: 1.157143
Total energy: -890.313964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.313964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.038075 (E_RNA)
where:
Base-Base interactions energy: -620.551
where: short stacking energy: -249.938
Base-Backbone interact. energy: -0.771
local terms energy: -280.715742
where:
bonds (distance) C4'-P energy: -56.710
bonds (distance) P-C4' energy: -67.587
flat angles C4'-P-C4' energy: -55.764
flat angles P-C4'-P energy: -38.006
tors. eta vs tors. theta energy: -62.649
Dist. restrs. and SS energy: 11.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 111
Temperature: 1.221429
Total energy: -887.236403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.236403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.898621 (E_RNA)
where:
Base-Base interactions energy: -632.809
where: short stacking energy: -256.103
Base-Backbone interact. energy: 0.258
local terms energy: -262.348110
where:
bonds (distance) C4'-P energy: -48.754
bonds (distance) P-C4' energy: -54.027
flat angles C4'-P-C4' energy: -69.139
flat angles P-C4'-P energy: -28.487
tors. eta vs tors. theta energy: -61.941
Dist. restrs. and SS energy: 7.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 111
Temperature: 1.285714
Total energy: -838.458725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.458725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.290773 (E_RNA)
where:
Base-Base interactions energy: -579.578
where: short stacking energy: -214.582
Base-Backbone interact. energy: 1.017
local terms energy: -265.730059
where:
bonds (distance) C4'-P energy: -52.884
bonds (distance) P-C4' energy: -69.811
flat angles C4'-P-C4' energy: -51.011
flat angles P-C4'-P energy: -30.656
tors. eta vs tors. theta energy: -61.367
Dist. restrs. and SS energy: 5.832 (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: 8
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -790.084360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.084360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.715490 (E_RNA)
where:
Base-Base interactions energy: -567.486
where: short stacking energy: -229.606
Base-Backbone interact. energy: 0.901
local terms energy: -234.130681
where:
bonds (distance) C4'-P energy: -34.420
bonds (distance) P-C4' energy: -53.521
flat angles C4'-P-C4' energy: -65.092
flat angles P-C4'-P energy: -24.965
tors. eta vs tors. theta energy: -56.133
Dist. restrs. and SS energy: 10.631 (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: 5
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -1119.883062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.883062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.758451 (E_RNA)
where:
Base-Base interactions energy: -784.236
where: short stacking energy: -343.580
Base-Backbone interact. energy: -0.911
local terms energy: -346.611997
where:
bonds (distance) C4'-P energy: -61.431
bonds (distance) P-C4' energy: -71.761
flat angles C4'-P-C4' energy: -69.480
flat angles P-C4'-P energy: -42.070
tors. eta vs tors. theta energy: -101.871
Dist. restrs. and SS energy: 11.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 112
Temperature: 0.964286
Total energy: -1092.896847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.896847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.351030 (E_RNA)
where:
Base-Base interactions energy: -781.826
where: short stacking energy: -314.109
Base-Backbone interact. energy: 3.491
local terms energy: -319.015957
where:
bonds (distance) C4'-P energy: -62.753
bonds (distance) P-C4' energy: -67.352
flat angles C4'-P-C4' energy: -70.470
flat angles P-C4'-P energy: -30.823
tors. eta vs tors. theta energy: -87.618
Dist. restrs. and SS energy: 4.454 (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: 3
=====================================
Write number: 112
Temperature: 1.028571
Total energy: -1022.303768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.303768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.151067 (E_RNA)
where:
Base-Base interactions energy: -722.553
where: short stacking energy: -302.197
Base-Backbone interact. energy: -1.503
local terms energy: -305.094294
where:
bonds (distance) C4'-P energy: -50.562
bonds (distance) P-C4' energy: -68.783
flat angles C4'-P-C4' energy: -61.719
flat angles P-C4'-P energy: -46.769
tors. eta vs tors. theta energy: -77.261
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: 4, replica: 7
=====================================
Write number: 112
Temperature: 1.092857
Total energy: -996.873440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.873440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.980858 (E_RNA)
where:
Base-Base interactions energy: -704.926
where: short stacking energy: -299.198
Base-Backbone interact. energy: -0.484
local terms energy: -299.571421
where:
bonds (distance) C4'-P energy: -57.065
bonds (distance) P-C4' energy: -61.867
flat angles C4'-P-C4' energy: -67.587
flat angles P-C4'-P energy: -33.751
tors. eta vs tors. theta energy: -79.302
Dist. restrs. and SS energy: 8.107 (S_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: 112
Temperature: 1.157143
Total energy: -906.704112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.704112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.617046 (E_RNA)
where:
Base-Base interactions energy: -634.213
where: short stacking energy: -256.649
Base-Backbone interact. energy: -1.162
local terms energy: -278.242039
where:
bonds (distance) C4'-P energy: -59.357
bonds (distance) P-C4' energy: -53.761
flat angles C4'-P-C4' energy: -56.405
flat angles P-C4'-P energy: -42.377
tors. eta vs tors. theta energy: -66.343
Dist. restrs. and SS energy: 6.913 (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: 4
=====================================
Write number: 112
Temperature: 1.221429
Total energy: -885.278070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.278070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.466317 (E_RNA)
where:
Base-Base interactions energy: -635.354
where: short stacking energy: -252.262
Base-Backbone interact. energy: -1.292
local terms energy: -258.820109
where:
bonds (distance) C4'-P energy: -47.190
bonds (distance) P-C4' energy: -58.333
flat angles C4'-P-C4' energy: -53.691
flat angles P-C4'-P energy: -37.539
tors. eta vs tors. theta energy: -62.068
Dist. restrs. and SS energy: 10.188 (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: 8
=====================================
Write number: 112
Temperature: 1.285714
Total energy: -795.980827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.980827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.722658 (E_RNA)
where:
Base-Base interactions energy: -562.132
where: short stacking energy: -222.713
Base-Backbone interact. energy: -2.445
local terms energy: -247.145192
where:
bonds (distance) C4'-P energy: -51.906
bonds (distance) P-C4' energy: -46.662
flat angles C4'-P-C4' energy: -61.232
flat angles P-C4'-P energy: -37.447
tors. eta vs tors. theta energy: -49.899
Dist. restrs. and SS energy: 15.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -786.097798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.097798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.061216 (E_RNA)
where:
Base-Base interactions energy: -585.691
where: short stacking energy: -207.600
Base-Backbone interact. energy: 0.553
local terms energy: -212.922968
where:
bonds (distance) C4'-P energy: -42.194
bonds (distance) P-C4' energy: -49.114
flat angles C4'-P-C4' energy: -42.343
flat angles P-C4'-P energy: -30.791
tors. eta vs tors. theta energy: -48.480
Dist. restrs. and SS energy: 11.963 (S_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: 113
Temperature: 0.900000
Total energy: -1129.500516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.500516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.790790 (E_RNA)
where:
Base-Base interactions energy: -778.224
where: short stacking energy: -339.017
Base-Backbone interact. energy: -1.643
local terms energy: -361.924051
where:
bonds (distance) C4'-P energy: -66.947
bonds (distance) P-C4' energy: -72.706
flat angles C4'-P-C4' energy: -72.519
flat angles P-C4'-P energy: -51.029
tors. eta vs tors. theta energy: -98.723
Dist. restrs. and SS energy: 12.290 (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: 2
=====================================
Write number: 113
Temperature: 0.964286
Total energy: -1095.529891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.529891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.526197 (E_RNA)
where:
Base-Base interactions energy: -772.414
where: short stacking energy: -318.268
Base-Backbone interact. energy: 0.265
local terms energy: -327.377664
where:
bonds (distance) C4'-P energy: -65.213
bonds (distance) P-C4' energy: -65.188
flat angles C4'-P-C4' energy: -69.854
flat angles P-C4'-P energy: -38.812
tors. eta vs tors. theta energy: -88.311
Dist. restrs. and SS energy: 3.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 113
Temperature: 1.028571
Total energy: -1016.625236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.625236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.463229 (E_RNA)
where:
Base-Base interactions energy: -707.831
where: short stacking energy: -291.484
Base-Backbone interact. energy: 0.936
local terms energy: -315.567743
where:
bonds (distance) C4'-P energy: -58.554
bonds (distance) P-C4' energy: -57.860
flat angles C4'-P-C4' energy: -75.522
flat angles P-C4'-P energy: -54.097
tors. eta vs tors. theta energy: -69.536
Dist. restrs. and SS energy: 5.838 (S_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: 113
Temperature: 1.092857
Total energy: -993.493304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.493304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.870864 (E_RNA)
where:
Base-Base interactions energy: -695.251
where: short stacking energy: -284.891
Base-Backbone interact. energy: -1.300
local terms energy: -309.319763
where:
bonds (distance) C4'-P energy: -65.983
bonds (distance) P-C4' energy: -58.191
flat angles C4'-P-C4' energy: -63.675
flat angles P-C4'-P energy: -46.085
tors. eta vs tors. theta energy: -75.386
Dist. restrs. and SS energy: 12.378 (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: 1
=====================================
Write number: 113
Temperature: 1.157143
Total energy: -913.279994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.279994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.337302 (E_RNA)
where:
Base-Base interactions energy: -639.224
where: short stacking energy: -247.568
Base-Backbone interact. energy: -1.383
local terms energy: -275.730813
where:
bonds (distance) C4'-P energy: -64.621
bonds (distance) P-C4' energy: -53.623
flat angles C4'-P-C4' energy: -63.633
flat angles P-C4'-P energy: -34.511
tors. eta vs tors. theta energy: -59.343
Dist. restrs. and SS energy: 3.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 113
Temperature: 1.221429
Total energy: -914.016372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.016372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.073426 (E_RNA)
where:
Base-Base interactions energy: -646.134
where: short stacking energy: -265.713
Base-Backbone interact. energy: 0.134
local terms energy: -277.073683
where:
bonds (distance) C4'-P energy: -52.798
bonds (distance) P-C4' energy: -49.111
flat angles C4'-P-C4' energy: -60.022
flat angles P-C4'-P energy: -47.086
tors. eta vs tors. theta energy: -68.057
Dist. restrs. and SS energy: 9.057 (S_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: 113
Temperature: 1.285714
Total energy: -791.860034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.860034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.478027 (E_RNA)
where:
Base-Base interactions energy: -567.819
where: short stacking energy: -230.686
Base-Backbone interact. energy: -0.719
local terms energy: -232.940594
where:
bonds (distance) C4'-P energy: -46.320
bonds (distance) P-C4' energy: -53.865
flat angles C4'-P-C4' energy: -59.931
flat angles P-C4'-P energy: -26.203
tors. eta vs tors. theta energy: -46.621
Dist. restrs. and SS energy: 9.618 (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: 113
Temperature: 1.350000
Total energy: -819.841461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.841461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.638094 (E_RNA)
where:
Base-Base interactions energy: -597.935
where: short stacking energy: -215.269
Base-Backbone interact. energy: 1.404
local terms energy: -233.106747
where:
bonds (distance) C4'-P energy: -48.370
bonds (distance) P-C4' energy: -53.767
flat angles C4'-P-C4' energy: -49.738
flat angles P-C4'-P energy: -37.618
tors. eta vs tors. theta energy: -43.614
Dist. restrs. and SS energy: 9.797 (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: 2
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -1129.212973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.212973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.094770 (E_RNA)
where:
Base-Base interactions energy: -797.929
where: short stacking energy: -334.689
Base-Backbone interact. energy: -1.395
local terms energy: -333.771295
where:
bonds (distance) C4'-P energy: -62.830
bonds (distance) P-C4' energy: -63.816
flat angles C4'-P-C4' energy: -75.907
flat angles P-C4'-P energy: -39.743
tors. eta vs tors. theta energy: -91.476
Dist. restrs. and SS energy: 3.882 (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: 5
=====================================
Write number: 114
Temperature: 0.964286
Total energy: -1109.037683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.037683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.498217 (E_RNA)
where:
Base-Base interactions energy: -784.115
where: short stacking energy: -355.998
Base-Backbone interact. energy: -0.718
local terms energy: -331.665010
where:
bonds (distance) C4'-P energy: -57.844
bonds (distance) P-C4' energy: -77.420
flat angles C4'-P-C4' energy: -60.798
flat angles P-C4'-P energy: -36.535
tors. eta vs tors. theta energy: -99.069
Dist. restrs. and SS energy: 7.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 114
Temperature: 1.028571
Total energy: -1045.248943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.248943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.202288 (E_RNA)
where:
Base-Base interactions energy: -729.917
where: short stacking energy: -302.902
Base-Backbone interact. energy: -1.604
local terms energy: -319.779389
where:
bonds (distance) C4'-P energy: -61.983
bonds (distance) P-C4' energy: -54.613
flat angles C4'-P-C4' energy: -74.242
flat angles P-C4'-P energy: -54.062
tors. eta vs tors. theta energy: -74.879
Dist. restrs. and SS energy: 5.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 114
Temperature: 1.092857
Total energy: -991.726197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.726197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.589828 (E_RNA)
where:
Base-Base interactions energy: -690.685
where: short stacking energy: -278.370
Base-Backbone interact. energy: 0.407
local terms energy: -310.312399
where:
bonds (distance) C4'-P energy: -64.605
bonds (distance) P-C4' energy: -61.435
flat angles C4'-P-C4' energy: -61.605
flat angles P-C4'-P energy: -42.286
tors. eta vs tors. theta energy: -80.381
Dist. restrs. and SS energy: 8.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 114
Temperature: 1.157143
Total energy: -916.006606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.006606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.428765 (E_RNA)
where:
Base-Base interactions energy: -638.277
where: short stacking energy: -249.282
Base-Backbone interact. energy: 2.553
local terms energy: -283.704201
where:
bonds (distance) C4'-P energy: -54.740
bonds (distance) P-C4' energy: -63.734
flat angles C4'-P-C4' energy: -62.648
flat angles P-C4'-P energy: -39.979
tors. eta vs tors. theta energy: -62.604
Dist. restrs. and SS energy: 3.422 (S_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: 114
Temperature: 1.221429
Total energy: -885.897976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.897976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.277277 (E_RNA)
where:
Base-Base interactions energy: -618.226
where: short stacking energy: -251.607
Base-Backbone interact. energy: -0.010
local terms energy: -276.041704
where:
bonds (distance) C4'-P energy: -55.244
bonds (distance) P-C4' energy: -48.813
flat angles C4'-P-C4' energy: -68.602
flat angles P-C4'-P energy: -39.048
tors. eta vs tors. theta energy: -64.335
Dist. restrs. and SS energy: 8.379 (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: 6
=====================================
Write number: 114
Temperature: 1.285714
Total energy: -837.133424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.133424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.823139 (E_RNA)
where:
Base-Base interactions energy: -602.164
where: short stacking energy: -236.552
Base-Backbone interact. energy: 0.500
local terms energy: -249.158879
where:
bonds (distance) C4'-P energy: -57.720
bonds (distance) P-C4' energy: -36.920
flat angles C4'-P-C4' energy: -59.429
flat angles P-C4'-P energy: -44.946
tors. eta vs tors. theta energy: -50.145
Dist. restrs. and SS energy: 13.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -788.007798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.007798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.395143 (E_RNA)
where:
Base-Base interactions energy: -553.718
where: short stacking energy: -221.371
Base-Backbone interact. energy: -1.134
local terms energy: -246.543812
where:
bonds (distance) C4'-P energy: -44.780
bonds (distance) P-C4' energy: -46.029
flat angles C4'-P-C4' energy: -50.380
flat angles P-C4'-P energy: -42.563
tors. eta vs tors. theta energy: -62.793
Dist. restrs. and SS energy: 13.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -1128.050018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.050018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.330127 (E_RNA)
where:
Base-Base interactions energy: -787.731
where: short stacking energy: -319.790
Base-Backbone interact. energy: -2.325
local terms energy: -344.273631
where:
bonds (distance) C4'-P energy: -64.031
bonds (distance) P-C4' energy: -65.564
flat angles C4'-P-C4' energy: -71.022
flat angles P-C4'-P energy: -51.284
tors. eta vs tors. theta energy: -92.374
Dist. restrs. and SS energy: 6.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 115
Temperature: 0.964286
Total energy: -1085.772822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.772822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.109868 (E_RNA)
where:
Base-Base interactions energy: -743.669
where: short stacking energy: -321.125
Base-Backbone interact. energy: -2.451
local terms energy: -348.989036
where:
bonds (distance) C4'-P energy: -62.788
bonds (distance) P-C4' energy: -64.474
flat angles C4'-P-C4' energy: -73.948
flat angles P-C4'-P energy: -54.898
tors. eta vs tors. theta energy: -92.881
Dist. restrs. and SS energy: 9.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 115
Temperature: 1.028571
Total energy: -1032.895862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.895862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.566141 (E_RNA)
where:
Base-Base interactions energy: -720.421
where: short stacking energy: -294.381
Base-Backbone interact. energy: -1.972
local terms energy: -316.172714
where:
bonds (distance) C4'-P energy: -62.776
bonds (distance) P-C4' energy: -63.916
flat angles C4'-P-C4' energy: -66.480
flat angles P-C4'-P energy: -43.197
tors. eta vs tors. theta energy: -79.804
Dist. restrs. and SS energy: 5.670 (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: 7
=====================================
Write number: 115
Temperature: 1.092857
Total energy: -973.393264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.393264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.800970 (E_RNA)
where:
Base-Base interactions energy: -678.845
where: short stacking energy: -286.152
Base-Backbone interact. energy: -1.137
local terms energy: -303.818797
where:
bonds (distance) C4'-P energy: -60.257
bonds (distance) P-C4' energy: -70.072
flat angles C4'-P-C4' energy: -55.658
flat angles P-C4'-P energy: -49.443
tors. eta vs tors. theta energy: -68.390
Dist. restrs. and SS energy: 10.408 (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: 1
=====================================
Write number: 115
Temperature: 1.157143
Total energy: -902.714183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.714183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.532675 (E_RNA)
where:
Base-Base interactions energy: -632.803
where: short stacking energy: -250.015
Base-Backbone interact. energy: -0.778
local terms energy: -274.024808
where:
bonds (distance) C4'-P energy: -53.729
bonds (distance) P-C4' energy: -50.362
flat angles C4'-P-C4' energy: -69.895
flat angles P-C4'-P energy: -34.769
tors. eta vs tors. theta energy: -65.270
Dist. restrs. and SS energy: 4.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 115
Temperature: 1.221429
Total energy: -857.169379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.169379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.554054 (E_RNA)
where:
Base-Base interactions energy: -598.429
where: short stacking energy: -230.049
Base-Backbone interact. energy: -0.318
local terms energy: -271.807344
where:
bonds (distance) C4'-P energy: -62.354
bonds (distance) P-C4' energy: -55.517
flat angles C4'-P-C4' energy: -58.092
flat angles P-C4'-P energy: -36.900
tors. eta vs tors. theta energy: -58.945
Dist. restrs. and SS energy: 13.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 115
Temperature: 1.285714
Total energy: -870.022820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.022820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.912154 (E_RNA)
where:
Base-Base interactions energy: -614.374
where: short stacking energy: -249.779
Base-Backbone interact. energy: -0.019
local terms energy: -271.518769
where:
bonds (distance) C4'-P energy: -51.720
bonds (distance) P-C4' energy: -60.940
flat angles C4'-P-C4' energy: -58.735
flat angles P-C4'-P energy: -40.283
tors. eta vs tors. theta energy: -59.841
Dist. restrs. and SS energy: 15.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -779.972517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.972517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.504624 (E_RNA)
where:
Base-Base interactions energy: -562.252
where: short stacking energy: -230.182
Base-Backbone interact. energy: 0.302
local terms energy: -236.554425
where:
bonds (distance) C4'-P energy: -51.747
bonds (distance) P-C4' energy: -47.793
flat angles C4'-P-C4' energy: -57.036
flat angles P-C4'-P energy: -28.906
tors. eta vs tors. theta energy: -51.072
Dist. restrs. and SS energy: 18.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -1130.051287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.051287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.202651 (E_RNA)
where:
Base-Base interactions energy: -777.633
where: short stacking energy: -338.795
Base-Backbone interact. energy: -2.357
local terms energy: -365.213359
where:
bonds (distance) C4'-P energy: -67.314
bonds (distance) P-C4' energy: -75.209
flat angles C4'-P-C4' energy: -75.312
flat angles P-C4'-P energy: -52.302
tors. eta vs tors. theta energy: -95.076
Dist. restrs. and SS energy: 15.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 116
Temperature: 0.964286
Total energy: -1117.975046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.975046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.802746 (E_RNA)
where:
Base-Base interactions energy: -785.752
where: short stacking energy: -344.202
Base-Backbone interact. energy: -0.612
local terms energy: -336.438244
where:
bonds (distance) C4'-P energy: -61.006
bonds (distance) P-C4' energy: -65.701
flat angles C4'-P-C4' energy: -70.016
flat angles P-C4'-P energy: -43.317
tors. eta vs tors. theta energy: -96.399
Dist. restrs. and SS energy: 4.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 116
Temperature: 1.028571
Total energy: -977.402431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.402431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.910572 (E_RNA)
where:
Base-Base interactions energy: -688.943
where: short stacking energy: -284.866
Base-Backbone interact. energy: 0.860
local terms energy: -309.121051
where:
bonds (distance) C4'-P energy: -63.838
bonds (distance) P-C4' energy: -64.688
flat angles C4'-P-C4' energy: -61.399
flat angles P-C4'-P energy: -41.488
tors. eta vs tors. theta energy: -77.709
Dist. restrs. and SS energy: 19.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 116
Temperature: 1.092857
Total energy: -1025.809029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.809029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.685385 (E_RNA)
where:
Base-Base interactions energy: -729.266
where: short stacking energy: -299.036
Base-Backbone interact. energy: -0.754
local terms energy: -300.735370
where:
bonds (distance) C4'-P energy: -61.074
bonds (distance) P-C4' energy: -54.233
flat angles C4'-P-C4' energy: -65.709
flat angles P-C4'-P energy: -43.042
tors. eta vs tors. theta energy: -76.676
Dist. restrs. and SS energy: 4.876 (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: 4
=====================================
Write number: 116
Temperature: 1.157143
Total energy: -916.936066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.936066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.073924 (E_RNA)
where:
Base-Base interactions energy: -633.445
where: short stacking energy: -265.898
Base-Backbone interact. energy: -1.025
local terms energy: -298.603727
where:
bonds (distance) C4'-P energy: -64.004
bonds (distance) P-C4' energy: -63.130
flat angles C4'-P-C4' energy: -60.242
flat angles P-C4'-P energy: -34.495
tors. eta vs tors. theta energy: -76.732
Dist. restrs. and SS energy: 16.138 (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: 1
=====================================
Write number: 116
Temperature: 1.221429
Total energy: -918.487679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.487679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.207017 (E_RNA)
where:
Base-Base interactions energy: -638.482
where: short stacking energy: -258.982
Base-Backbone interact. energy: -0.236
local terms energy: -286.489193
where:
bonds (distance) C4'-P energy: -68.383
bonds (distance) P-C4' energy: -49.903
flat angles C4'-P-C4' energy: -63.865
flat angles P-C4'-P energy: -32.165
tors. eta vs tors. theta energy: -72.173
Dist. restrs. and SS energy: 6.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 116
Temperature: 1.285714
Total energy: -852.725243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.725243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.207728 (E_RNA)
where:
Base-Base interactions energy: -612.610
where: short stacking energy: -239.149
Base-Backbone interact. energy: 2.929
local terms energy: -257.527074
where:
bonds (distance) C4'-P energy: -53.266
bonds (distance) P-C4' energy: -56.822
flat angles C4'-P-C4' energy: -59.563
flat angles P-C4'-P energy: -33.865
tors. eta vs tors. theta energy: -54.011
Dist. restrs. and SS energy: 14.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -772.967694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.967694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.053969 (E_RNA)
where:
Base-Base interactions energy: -549.229
where: short stacking energy: -208.043
Base-Backbone interact. energy: -0.605
local terms energy: -236.219549
where:
bonds (distance) C4'-P energy: -38.054
bonds (distance) P-C4' energy: -53.117
flat angles C4'-P-C4' energy: -60.331
flat angles P-C4'-P energy: -30.816
tors. eta vs tors. theta energy: -53.901
Dist. restrs. and SS energy: 13.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -1166.338870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.338870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.296115 (E_RNA)
where:
Base-Base interactions energy: -797.163
where: short stacking energy: -366.193
Base-Backbone interact. energy: -0.474
local terms energy: -382.659969
where:
bonds (distance) C4'-P energy: -76.955
bonds (distance) P-C4' energy: -67.091
flat angles C4'-P-C4' energy: -75.419
flat angles P-C4'-P energy: -53.232
tors. eta vs tors. theta energy: -109.962
Dist. restrs. and SS energy: 13.957 (S_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: 117
Temperature: 0.964286
Total energy: -1103.587479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.587479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.738583 (E_RNA)
where:
Base-Base interactions energy: -766.182
where: short stacking energy: -313.107
Base-Backbone interact. energy: 0.947
local terms energy: -340.504067
where:
bonds (distance) C4'-P energy: -67.487
bonds (distance) P-C4' energy: -76.372
flat angles C4'-P-C4' energy: -73.863
flat angles P-C4'-P energy: -34.774
tors. eta vs tors. theta energy: -88.009
Dist. restrs. and SS energy: 2.151 (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: 7
=====================================
Write number: 117
Temperature: 1.028571
Total energy: -1038.091559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.091559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.769430 (E_RNA)
where:
Base-Base interactions energy: -714.900
where: short stacking energy: -301.215
Base-Backbone interact. energy: -1.865
local terms energy: -333.004567
where:
bonds (distance) C4'-P energy: -63.895
bonds (distance) P-C4' energy: -65.094
flat angles C4'-P-C4' energy: -69.019
flat angles P-C4'-P energy: -49.928
tors. eta vs tors. theta energy: -85.069
Dist. restrs. and SS energy: 11.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 117
Temperature: 1.092857
Total energy: -1021.275136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.275136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.139738 (E_RNA)
where:
Base-Base interactions energy: -711.484
where: short stacking energy: -288.653
Base-Backbone interact. energy: 1.672
local terms energy: -315.523028
where:
bonds (distance) C4'-P energy: -58.022
bonds (distance) P-C4' energy: -73.422
flat angles C4'-P-C4' energy: -55.748
flat angles P-C4'-P energy: -51.321
tors. eta vs tors. theta energy: -77.009
Dist. restrs. and SS energy: 3.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 117
Temperature: 1.157143
Total energy: -902.283489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.283489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.701571 (E_RNA)
where:
Base-Base interactions energy: -625.928
where: short stacking energy: -240.143
Base-Backbone interact. energy: -1.354
local terms energy: -284.419735
where:
bonds (distance) C4'-P energy: -63.043
bonds (distance) P-C4' energy: -59.848
flat angles C4'-P-C4' energy: -52.237
flat angles P-C4'-P energy: -41.551
tors. eta vs tors. theta energy: -67.739
Dist. restrs. and SS energy: 9.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 117
Temperature: 1.221429
Total energy: -919.355689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.355689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.266474 (E_RNA)
where:
Base-Base interactions energy: -657.869
where: short stacking energy: -257.819
Base-Backbone interact. energy: 0.663
local terms energy: -270.061138
where:
bonds (distance) C4'-P energy: -31.020
bonds (distance) P-C4' energy: -67.648
flat angles C4'-P-C4' energy: -66.157
flat angles P-C4'-P energy: -34.373
tors. eta vs tors. theta energy: -70.863
Dist. restrs. and SS energy: 7.911 (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: 6
=====================================
Write number: 117
Temperature: 1.285714
Total energy: -831.667556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.667556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.958865 (E_RNA)
where:
Base-Base interactions energy: -577.045
where: short stacking energy: -215.328
Base-Backbone interact. energy: 2.020
local terms energy: -266.933972
where:
bonds (distance) C4'-P energy: -53.414
bonds (distance) P-C4' energy: -57.988
flat angles C4'-P-C4' energy: -50.796
flat angles P-C4'-P energy: -45.323
tors. eta vs tors. theta energy: -59.412
Dist. restrs. and SS energy: 10.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -749.014181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.014181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -758.675814 (E_RNA)
where:
Base-Base interactions energy: -519.843
where: short stacking energy: -201.675
Base-Backbone interact. energy: -0.573
local terms energy: -238.259586
where:
bonds (distance) C4'-P energy: -51.799
bonds (distance) P-C4' energy: -61.780
flat angles C4'-P-C4' energy: -48.386
flat angles P-C4'-P energy: -22.938
tors. eta vs tors. theta energy: -53.357
Dist. restrs. and SS energy: 9.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -1132.538324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.538324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.316648 (E_RNA)
where:
Base-Base interactions energy: -780.806
where: short stacking energy: -341.784
Base-Backbone interact. energy: -0.548
local terms energy: -365.962885
where:
bonds (distance) C4'-P energy: -61.726
bonds (distance) P-C4' energy: -73.475
flat angles C4'-P-C4' energy: -74.548
flat angles P-C4'-P energy: -57.097
tors. eta vs tors. theta energy: -99.117
Dist. restrs. and SS energy: 14.778 (S_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: 118
Temperature: 0.964286
Total energy: -1097.954679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.954679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.170152 (E_RNA)
where:
Base-Base interactions energy: -789.752
where: short stacking energy: -324.299
Base-Backbone interact. energy: -1.212
local terms energy: -309.206195
where:
bonds (distance) C4'-P energy: -56.937
bonds (distance) P-C4' energy: -56.857
flat angles C4'-P-C4' energy: -71.947
flat angles P-C4'-P energy: -40.389
tors. eta vs tors. theta energy: -83.075
Dist. restrs. and SS energy: 2.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 118
Temperature: 1.028571
Total energy: -1033.188305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.188305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.585378 (E_RNA)
where:
Base-Base interactions energy: -727.536
where: short stacking energy: -291.535
Base-Backbone interact. energy: -0.857
local terms energy: -314.192435
where:
bonds (distance) C4'-P energy: -50.402
bonds (distance) P-C4' energy: -64.590
flat angles C4'-P-C4' energy: -72.287
flat angles P-C4'-P energy: -43.261
tors. eta vs tors. theta energy: -83.653
Dist. restrs. and SS energy: 9.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 118
Temperature: 1.092857
Total energy: -1023.535706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.535706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.253174 (E_RNA)
where:
Base-Base interactions energy: -728.300
where: short stacking energy: -289.358
Base-Backbone interact. energy: -1.818
local terms energy: -298.135325
where:
bonds (distance) C4'-P energy: -61.464
bonds (distance) P-C4' energy: -54.158
flat angles C4'-P-C4' energy: -66.082
flat angles P-C4'-P energy: -41.563
tors. eta vs tors. theta energy: -74.868
Dist. restrs. and SS energy: 4.717 (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: 1
=====================================
Write number: 118
Temperature: 1.157143
Total energy: -927.777110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.777110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.797406 (E_RNA)
where:
Base-Base interactions energy: -645.834
where: short stacking energy: -245.048
Base-Backbone interact. energy: -0.241
local terms energy: -286.722544
where:
bonds (distance) C4'-P energy: -64.527
bonds (distance) P-C4' energy: -64.144
flat angles C4'-P-C4' energy: -58.521
flat angles P-C4'-P energy: -42.060
tors. eta vs tors. theta energy: -57.470
Dist. restrs. and SS energy: 5.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 118
Temperature: 1.221429
Total energy: -890.375491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.375491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.533792 (E_RNA)
where:
Base-Base interactions energy: -608.582
where: short stacking energy: -228.388
Base-Backbone interact. energy: 0.223
local terms energy: -293.174207
where:
bonds (distance) C4'-P energy: -65.817
bonds (distance) P-C4' energy: -63.343
flat angles C4'-P-C4' energy: -63.987
flat angles P-C4'-P energy: -36.596
tors. eta vs tors. theta energy: -63.431
Dist. restrs. and SS energy: 11.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 118
Temperature: 1.285714
Total energy: -825.826841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.826841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.146953 (E_RNA)
where:
Base-Base interactions energy: -574.432
where: short stacking energy: -215.987
Base-Backbone interact. energy: -2.223
local terms energy: -261.491896
where:
bonds (distance) C4'-P energy: -57.603
bonds (distance) P-C4' energy: -53.768
flat angles C4'-P-C4' energy: -50.250
flat angles P-C4'-P energy: -47.150
tors. eta vs tors. theta energy: -52.720
Dist. restrs. and SS energy: 12.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -749.909114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.909114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.630068 (E_RNA)
where:
Base-Base interactions energy: -520.862
where: short stacking energy: -199.284
Base-Backbone interact. energy: -1.220
local terms energy: -243.547556
where:
bonds (distance) C4'-P energy: -49.316
bonds (distance) P-C4' energy: -56.219
flat angles C4'-P-C4' energy: -63.267
flat angles P-C4'-P energy: -31.496
tors. eta vs tors. theta energy: -43.250
Dist. restrs. and SS energy: 15.721 (S_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: 119
Temperature: 0.900000
Total energy: -1143.535141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.535141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.521549 (E_RNA)
where:
Base-Base interactions energy: -786.004
where: short stacking energy: -345.519
Base-Backbone interact. energy: -1.251
local terms energy: -368.266408
where:
bonds (distance) C4'-P energy: -70.568
bonds (distance) P-C4' energy: -70.051
flat angles C4'-P-C4' energy: -75.266
flat angles P-C4'-P energy: -53.777
tors. eta vs tors. theta energy: -98.604
Dist. restrs. and SS energy: 11.986 (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: 2
=====================================
Write number: 119
Temperature: 0.964286
Total energy: -1105.821571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.821571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.180198 (E_RNA)
where:
Base-Base interactions energy: -778.248
where: short stacking energy: -333.366
Base-Backbone interact. energy: -0.988
local terms energy: -328.944008
where:
bonds (distance) C4'-P energy: -65.527
bonds (distance) P-C4' energy: -66.721
flat angles C4'-P-C4' energy: -70.441
flat angles P-C4'-P energy: -39.603
tors. eta vs tors. theta energy: -86.651
Dist. restrs. and SS energy: 2.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 119
Temperature: 1.028571
Total energy: -1021.790661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.790661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.771145 (E_RNA)
where:
Base-Base interactions energy: -706.752
where: short stacking energy: -306.949
Base-Backbone interact. energy: -1.821
local terms energy: -323.198266
where:
bonds (distance) C4'-P energy: -61.154
bonds (distance) P-C4' energy: -59.257
flat angles C4'-P-C4' energy: -69.048
flat angles P-C4'-P energy: -48.890
tors. eta vs tors. theta energy: -84.849
Dist. restrs. and SS energy: 9.980 (S_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: 119
Temperature: 1.092857
Total energy: -1019.806851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.806851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.984336 (E_RNA)
where:
Base-Base interactions energy: -733.558
where: short stacking energy: -306.538
Base-Backbone interact. energy: -0.327
local terms energy: -290.099717
where:
bonds (distance) C4'-P energy: -58.696
bonds (distance) P-C4' energy: -57.592
flat angles C4'-P-C4' energy: -59.289
flat angles P-C4'-P energy: -43.308
tors. eta vs tors. theta energy: -71.215
Dist. restrs. and SS energy: 4.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 119
Temperature: 1.157143
Total energy: -907.129086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.129086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.277229 (E_RNA)
where:
Base-Base interactions energy: -648.927
where: short stacking energy: -250.071
Base-Backbone interact. energy: 0.949
local terms energy: -263.298547
where:
bonds (distance) C4'-P energy: -51.825
bonds (distance) P-C4' energy: -54.954
flat angles C4'-P-C4' energy: -61.055
flat angles P-C4'-P energy: -36.474
tors. eta vs tors. theta energy: -58.991
Dist. restrs. and SS energy: 4.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 119
Temperature: 1.221429
Total energy: -839.923112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.923112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.796420 (E_RNA)
where:
Base-Base interactions energy: -593.981
where: short stacking energy: -243.561
Base-Backbone interact. energy: -0.955
local terms energy: -264.859600
where:
bonds (distance) C4'-P energy: -46.871
bonds (distance) P-C4' energy: -66.080
flat angles C4'-P-C4' energy: -67.005
flat angles P-C4'-P energy: -28.273
tors. eta vs tors. theta energy: -56.631
Dist. restrs. and SS energy: 19.873 (S_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: 119
Temperature: 1.285714
Total energy: -856.219204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.219204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.310354 (E_RNA)
where:
Base-Base interactions energy: -606.486
where: short stacking energy: -236.999
Base-Backbone interact. energy: -1.091
local terms energy: -261.733756
where:
bonds (distance) C4'-P energy: -46.198
bonds (distance) P-C4' energy: -53.864
flat angles C4'-P-C4' energy: -55.934
flat angles P-C4'-P energy: -45.815
tors. eta vs tors. theta energy: -59.924
Dist. restrs. and SS energy: 13.091 (S_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: 119
Temperature: 1.350000
Total energy: -778.304575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.304575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.857639 (E_RNA)
where:
Base-Base interactions energy: -540.998
where: short stacking energy: -216.325
Base-Backbone interact. energy: 0.109
local terms energy: -255.968494
where:
bonds (distance) C4'-P energy: -50.550
bonds (distance) P-C4' energy: -56.595
flat angles C4'-P-C4' energy: -65.449
flat angles P-C4'-P energy: -30.543
tors. eta vs tors. theta energy: -52.832
Dist. restrs. and SS energy: 18.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -1138.894787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.894787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.597974 (E_RNA)
where:
Base-Base interactions energy: -810.639
where: short stacking energy: -364.703
Base-Backbone interact. energy: -0.505
local terms energy: -338.453942
where:
bonds (distance) C4'-P energy: -62.165
bonds (distance) P-C4' energy: -61.967
flat angles C4'-P-C4' energy: -70.455
flat angles P-C4'-P energy: -47.459
tors. eta vs tors. theta energy: -96.408
Dist. restrs. and SS energy: 10.703 (S_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: 120
Temperature: 0.964286
Total energy: -1136.731408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.731408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.968021 (E_RNA)
where:
Base-Base interactions energy: -784.210
where: short stacking energy: -336.900
Base-Backbone interact. energy: -0.188
local terms energy: -354.570564
where:
bonds (distance) C4'-P energy: -57.870
bonds (distance) P-C4' energy: -59.619
flat angles C4'-P-C4' energy: -75.140
flat angles P-C4'-P energy: -54.699
tors. eta vs tors. theta energy: -107.243
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 120
Temperature: 1.028571
Total energy: -1030.226292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.226292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.240206 (E_RNA)
where:
Base-Base interactions energy: -707.648
where: short stacking energy: -302.833
Base-Backbone interact. energy: 0.788
local terms energy: -332.380263
where:
bonds (distance) C4'-P energy: -77.086
bonds (distance) P-C4' energy: -62.950
flat angles C4'-P-C4' energy: -64.428
flat angles P-C4'-P energy: -48.167
tors. eta vs tors. theta energy: -79.750
Dist. restrs. and SS energy: 9.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 120
Temperature: 1.092857
Total energy: -1021.376377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.376377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.102203 (E_RNA)
where:
Base-Base interactions energy: -714.293
where: short stacking energy: -292.916
Base-Backbone interact. energy: 0.059
local terms energy: -309.868103
where:
bonds (distance) C4'-P energy: -61.738
bonds (distance) P-C4' energy: -55.254
flat angles C4'-P-C4' energy: -66.863
flat angles P-C4'-P energy: -45.745
tors. eta vs tors. theta energy: -80.268
Dist. restrs. and SS energy: 2.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 120
Temperature: 1.157143
Total energy: -925.224412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.224412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.548215 (E_RNA)
where:
Base-Base interactions energy: -643.068
where: short stacking energy: -239.466
Base-Backbone interact. energy: -0.793
local terms energy: -288.687340
where:
bonds (distance) C4'-P energy: -64.518
bonds (distance) P-C4' energy: -67.309
flat angles C4'-P-C4' energy: -56.019
flat angles P-C4'-P energy: -38.036
tors. eta vs tors. theta energy: -62.806
Dist. restrs. and SS energy: 7.324 (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: 120
Temperature: 1.221429
Total energy: -834.214319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.214319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.034752 (E_RNA)
where:
Base-Base interactions energy: -587.490
where: short stacking energy: -230.767
Base-Backbone interact. energy: -0.598
local terms energy: -260.946168
where:
bonds (distance) C4'-P energy: -51.634
bonds (distance) P-C4' energy: -58.766
flat angles C4'-P-C4' energy: -57.212
flat angles P-C4'-P energy: -33.115
tors. eta vs tors. theta energy: -60.218
Dist. restrs. and SS energy: 14.820 (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: 120
Temperature: 1.285714
Total energy: -899.907217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.907217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.261379 (E_RNA)
where:
Base-Base interactions energy: -648.408
where: short stacking energy: -267.950
Base-Backbone interact. energy: 0.624
local terms energy: -268.477260
where:
bonds (distance) C4'-P energy: -46.801
bonds (distance) P-C4' energy: -57.935
flat angles C4'-P-C4' energy: -52.609
flat angles P-C4'-P energy: -33.319
tors. eta vs tors. theta energy: -77.814
Dist. restrs. and SS energy: 16.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -752.487070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -752.487070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -771.134288 (E_RNA)
where:
Base-Base interactions energy: -524.984
where: short stacking energy: -211.188
Base-Backbone interact. energy: -1.218
local terms energy: -244.932040
where:
bonds (distance) C4'-P energy: -55.104
bonds (distance) P-C4' energy: -57.061
flat angles C4'-P-C4' energy: -57.508
flat angles P-C4'-P energy: -30.251
tors. eta vs tors. theta energy: -45.007
Dist. restrs. and SS energy: 18.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -1125.206120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.206120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.564838 (E_RNA)
where:
Base-Base interactions energy: -789.176
where: short stacking energy: -358.183
Base-Backbone interact. energy: -0.556
local terms energy: -351.833067
where:
bonds (distance) C4'-P energy: -66.415
bonds (distance) P-C4' energy: -61.200
flat angles C4'-P-C4' energy: -75.769
flat angles P-C4'-P energy: -54.334
tors. eta vs tors. theta energy: -94.115
Dist. restrs. and SS energy: 16.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 121
Temperature: 0.964286
Total energy: -1155.700306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.700306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.344503 (E_RNA)
where:
Base-Base interactions energy: -798.858
where: short stacking energy: -340.081
Base-Backbone interact. energy: -0.742
local terms energy: -358.743885
where:
bonds (distance) C4'-P energy: -62.854
bonds (distance) P-C4' energy: -63.929
flat angles C4'-P-C4' energy: -74.605
flat angles P-C4'-P energy: -54.626
tors. eta vs tors. theta energy: -102.730
Dist. restrs. and SS energy: 2.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 121
Temperature: 1.028571
Total energy: -1036.690432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.690432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.405451 (E_RNA)
where:
Base-Base interactions energy: -715.213
where: short stacking energy: -292.509
Base-Backbone interact. energy: -1.150
local terms energy: -330.041882
where:
bonds (distance) C4'-P energy: -65.253
bonds (distance) P-C4' energy: -61.691
flat angles C4'-P-C4' energy: -76.574
flat angles P-C4'-P energy: -43.198
tors. eta vs tors. theta energy: -83.325
Dist. restrs. and SS energy: 9.715 (S_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: 121
Temperature: 1.092857
Total energy: -1027.087820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.087820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.858945 (E_RNA)
where:
Base-Base interactions energy: -713.251
where: short stacking energy: -291.960
Base-Backbone interact. energy: -0.729
local terms energy: -317.879036
where:
bonds (distance) C4'-P energy: -58.845
bonds (distance) P-C4' energy: -63.368
flat angles C4'-P-C4' energy: -68.930
flat angles P-C4'-P energy: -48.427
tors. eta vs tors. theta energy: -78.309
Dist. restrs. and SS energy: 4.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 121
Temperature: 1.157143
Total energy: -904.212586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.212586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.934875 (E_RNA)
where:
Base-Base interactions energy: -632.665
where: short stacking energy: -253.822
Base-Backbone interact. energy: -0.435
local terms energy: -276.834833
where:
bonds (distance) C4'-P energy: -55.523
bonds (distance) P-C4' energy: -58.257
flat angles C4'-P-C4' energy: -69.487
flat angles P-C4'-P energy: -28.251
tors. eta vs tors. theta energy: -65.317
Dist. restrs. and SS energy: 5.722 (S_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: 121
Temperature: 1.221429
Total energy: -915.077824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.077824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.317003 (E_RNA)
where:
Base-Base interactions energy: -659.742
where: short stacking energy: -267.520
Base-Backbone interact. energy: 0.670
local terms energy: -266.245096
where:
bonds (distance) C4'-P energy: -55.597
bonds (distance) P-C4' energy: -48.527
flat angles C4'-P-C4' energy: -55.436
flat angles P-C4'-P energy: -35.495
tors. eta vs tors. theta energy: -71.190
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: 7, replica: 6
=====================================
Write number: 121
Temperature: 1.285714
Total energy: -829.295225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.295225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.016641 (E_RNA)
where:
Base-Base interactions energy: -579.083
where: short stacking energy: -228.050
Base-Backbone interact. energy: 1.126
local terms energy: -267.059274
where:
bonds (distance) C4'-P energy: -52.242
bonds (distance) P-C4' energy: -57.295
flat angles C4'-P-C4' energy: -55.780
flat angles P-C4'-P energy: -36.757
tors. eta vs tors. theta energy: -64.985
Dist. restrs. and SS energy: 15.721 (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: 8
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -746.040024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.040024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.614859 (E_RNA)
where:
Base-Base interactions energy: -534.135
where: short stacking energy: -209.709
Base-Backbone interact. energy: 0.367
local terms energy: -226.846917
where:
bonds (distance) C4'-P energy: -49.925
bonds (distance) P-C4' energy: -45.723
flat angles C4'-P-C4' energy: -53.572
flat angles P-C4'-P energy: -33.153
tors. eta vs tors. theta energy: -44.474
Dist. restrs. and SS energy: 14.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -1150.365638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.365638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.742414 (E_RNA)
where:
Base-Base interactions energy: -797.245
where: short stacking energy: -340.378
Base-Backbone interact. energy: 0.555
local terms energy: -356.051779
where:
bonds (distance) C4'-P energy: -64.490
bonds (distance) P-C4' energy: -68.664
flat angles C4'-P-C4' energy: -80.991
flat angles P-C4'-P energy: -45.857
tors. eta vs tors. theta energy: -96.050
Dist. restrs. and SS energy: 2.377 (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: 5
=====================================
Write number: 122
Temperature: 0.964286
Total energy: -1099.411899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.411899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.192097 (E_RNA)
where:
Base-Base interactions energy: -771.887
where: short stacking energy: -338.699
Base-Backbone interact. energy: -0.085
local terms energy: -342.219866
where:
bonds (distance) C4'-P energy: -63.195
bonds (distance) P-C4' energy: -62.158
flat angles C4'-P-C4' energy: -70.796
flat angles P-C4'-P energy: -53.214
tors. eta vs tors. theta energy: -92.856
Dist. restrs. and SS energy: 14.780 (S_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: 122
Temperature: 1.028571
Total energy: -1012.124363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.124363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.969333 (E_RNA)
where:
Base-Base interactions energy: -711.684
where: short stacking energy: -288.886
Base-Backbone interact. energy: 0.440
local terms energy: -304.725905
where:
bonds (distance) C4'-P energy: -64.931
bonds (distance) P-C4' energy: -51.642
flat angles C4'-P-C4' energy: -68.549
flat angles P-C4'-P energy: -48.727
tors. eta vs tors. theta energy: -70.877
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: 4, replica: 7
=====================================
Write number: 122
Temperature: 1.092857
Total energy: -1014.091461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.091461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.298997 (E_RNA)
where:
Base-Base interactions energy: -706.772
where: short stacking energy: -292.392
Base-Backbone interact. energy: -0.637
local terms energy: -313.890294
where:
bonds (distance) C4'-P energy: -64.504
bonds (distance) P-C4' energy: -58.854
flat angles C4'-P-C4' energy: -65.184
flat angles P-C4'-P energy: -47.022
tors. eta vs tors. theta energy: -78.327
Dist. restrs. and SS energy: 7.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 122
Temperature: 1.157143
Total energy: -927.393757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.393757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.778093 (E_RNA)
where:
Base-Base interactions energy: -649.072
where: short stacking energy: -267.981
Base-Backbone interact. energy: -0.639
local terms energy: -289.067330
where:
bonds (distance) C4'-P energy: -60.958
bonds (distance) P-C4' energy: -64.269
flat angles C4'-P-C4' energy: -57.362
flat angles P-C4'-P energy: -38.653
tors. eta vs tors. theta energy: -67.825
Dist. restrs. and SS energy: 11.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 122
Temperature: 1.221429
Total energy: -879.608792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.608792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.981561 (E_RNA)
where:
Base-Base interactions energy: -611.663
where: short stacking energy: -243.858
Base-Backbone interact. energy: 3.501
local terms energy: -277.017509
where:
bonds (distance) C4'-P energy: -50.156
bonds (distance) P-C4' energy: -59.018
flat angles C4'-P-C4' energy: -64.150
flat angles P-C4'-P energy: -40.278
tors. eta vs tors. theta energy: -63.416
Dist. restrs. and SS energy: 5.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 122
Temperature: 1.285714
Total energy: -830.551761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.551761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.032369 (E_RNA)
where:
Base-Base interactions energy: -578.780
where: short stacking energy: -225.380
Base-Backbone interact. energy: -0.155
local terms energy: -260.097888
where:
bonds (distance) C4'-P energy: -55.095
bonds (distance) P-C4' energy: -55.784
flat angles C4'-P-C4' energy: -52.790
flat angles P-C4'-P energy: -40.031
tors. eta vs tors. theta energy: -56.397
Dist. restrs. and SS energy: 8.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -723.215144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -723.215144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -741.960367 (E_RNA)
where:
Base-Base interactions energy: -512.110
where: short stacking energy: -212.794
Base-Backbone interact. energy: 0.294
local terms energy: -230.143852
where:
bonds (distance) C4'-P energy: -53.028
bonds (distance) P-C4' energy: -47.784
flat angles C4'-P-C4' energy: -56.684
flat angles P-C4'-P energy: -32.204
tors. eta vs tors. theta energy: -40.443
Dist. restrs. and SS energy: 18.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -1140.704454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.704454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.025779 (E_RNA)
where:
Base-Base interactions energy: -785.842
where: short stacking energy: -329.472
Base-Backbone interact. energy: -0.145
local terms energy: -357.039194
where:
bonds (distance) C4'-P energy: -71.573
bonds (distance) P-C4' energy: -62.298
flat angles C4'-P-C4' energy: -73.786
flat angles P-C4'-P energy: -55.386
tors. eta vs tors. theta energy: -93.997
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: 2, replica: 5
=====================================
Write number: 123
Temperature: 0.964286
Total energy: -1091.862853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.862853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.745977 (E_RNA)
where:
Base-Base interactions energy: -760.275
where: short stacking energy: -331.866
Base-Backbone interact. energy: -0.318
local terms energy: -342.152906
where:
bonds (distance) C4'-P energy: -63.283
bonds (distance) P-C4' energy: -66.169
flat angles C4'-P-C4' energy: -68.996
flat angles P-C4'-P energy: -41.209
tors. eta vs tors. theta energy: -102.496
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: 3, replica: 3
=====================================
Write number: 123
Temperature: 1.028571
Total energy: -1053.072847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.072847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.038117 (E_RNA)
where:
Base-Base interactions energy: -748.279
where: short stacking energy: -299.500
Base-Backbone interact. energy: 2.741
local terms energy: -311.499695
where:
bonds (distance) C4'-P energy: -53.423
bonds (distance) P-C4' energy: -64.459
flat angles C4'-P-C4' energy: -61.085
flat angles P-C4'-P energy: -47.566
tors. eta vs tors. theta energy: -84.966
Dist. restrs. and SS energy: 3.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 123
Temperature: 1.092857
Total energy: -1004.774538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.774538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.583247 (E_RNA)
where:
Base-Base interactions energy: -702.376
where: short stacking energy: -296.373
Base-Backbone interact. energy: -1.102
local terms energy: -314.104986
where:
bonds (distance) C4'-P energy: -57.429
bonds (distance) P-C4' energy: -63.430
flat angles C4'-P-C4' energy: -72.875
flat angles P-C4'-P energy: -40.264
tors. eta vs tors. theta energy: -80.106
Dist. restrs. and SS energy: 12.809 (S_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: 123
Temperature: 1.157143
Total energy: -936.934446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.934446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.248673 (E_RNA)
where:
Base-Base interactions energy: -648.005
where: short stacking energy: -264.093
Base-Backbone interact. energy: -0.904
local terms energy: -296.340148
where:
bonds (distance) C4'-P energy: -59.355
bonds (distance) P-C4' energy: -62.920
flat angles C4'-P-C4' energy: -59.107
flat angles P-C4'-P energy: -47.816
tors. eta vs tors. theta energy: -67.142
Dist. restrs. and SS energy: 8.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 123
Temperature: 1.221429
Total energy: -900.289581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.289581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.653471 (E_RNA)
where:
Base-Base interactions energy: -623.370
where: short stacking energy: -236.764
Base-Backbone interact. energy: -1.275
local terms energy: -281.007890
where:
bonds (distance) C4'-P energy: -56.977
bonds (distance) P-C4' energy: -58.437
flat angles C4'-P-C4' energy: -52.958
flat angles P-C4'-P energy: -44.518
tors. eta vs tors. theta energy: -68.119
Dist. restrs. and SS energy: 5.364 (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: 6
=====================================
Write number: 123
Temperature: 1.285714
Total energy: -840.278565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.278565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.828618 (E_RNA)
where:
Base-Base interactions energy: -597.808
where: short stacking energy: -223.662
Base-Backbone interact. energy: 0.286
local terms energy: -255.307009
where:
bonds (distance) C4'-P energy: -58.832
bonds (distance) P-C4' energy: -45.903
flat angles C4'-P-C4' energy: -46.355
flat angles P-C4'-P energy: -44.211
tors. eta vs tors. theta energy: -60.006
Dist. restrs. and SS energy: 12.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -781.657324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.657324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.769307 (E_RNA)
where:
Base-Base interactions energy: -537.745
where: short stacking energy: -207.778
Base-Backbone interact. energy: 1.445
local terms energy: -267.469856
where:
bonds (distance) C4'-P energy: -48.338
bonds (distance) P-C4' energy: -62.780
flat angles C4'-P-C4' energy: -67.407
flat angles P-C4'-P energy: -42.595
tors. eta vs tors. theta energy: -46.350
Dist. restrs. and SS energy: 22.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -1127.941715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.941715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.452004 (E_RNA)
where:
Base-Base interactions energy: -781.575
where: short stacking energy: -341.039
Base-Backbone interact. energy: 2.375
local terms energy: -361.252462
where:
bonds (distance) C4'-P energy: -75.722
bonds (distance) P-C4' energy: -59.966
flat angles C4'-P-C4' energy: -72.134
flat angles P-C4'-P energy: -49.047
tors. eta vs tors. theta energy: -104.383
Dist. restrs. and SS energy: 12.510 (S_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: 124
Temperature: 0.964286
Total energy: -1092.867563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.867563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.926525 (E_RNA)
where:
Base-Base interactions energy: -759.465
where: short stacking energy: -308.682
Base-Backbone interact. energy: -1.225
local terms energy: -335.259802
where:
bonds (distance) C4'-P energy: -64.704
bonds (distance) P-C4' energy: -64.104
flat angles C4'-P-C4' energy: -71.230
flat angles P-C4'-P energy: -44.837
tors. eta vs tors. theta energy: -90.384
Dist. restrs. and SS energy: 3.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 124
Temperature: 1.028571
Total energy: -1041.946243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.946243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.995834 (E_RNA)
where:
Base-Base interactions energy: -736.195
where: short stacking energy: -301.443
Base-Backbone interact. energy: -0.916
local terms energy: -308.885577
where:
bonds (distance) C4'-P energy: -57.627
bonds (distance) P-C4' energy: -66.617
flat angles C4'-P-C4' energy: -69.643
flat angles P-C4'-P energy: -38.819
tors. eta vs tors. theta energy: -76.180
Dist. restrs. and SS energy: 4.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 124
Temperature: 1.092857
Total energy: -1010.599137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.599137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.670696 (E_RNA)
where:
Base-Base interactions energy: -714.168
where: short stacking energy: -298.118
Base-Backbone interact. energy: -0.737
local terms energy: -301.765047
where:
bonds (distance) C4'-P energy: -59.705
bonds (distance) P-C4' energy: -49.544
flat angles C4'-P-C4' energy: -66.647
flat angles P-C4'-P energy: -41.549
tors. eta vs tors. theta energy: -84.319
Dist. restrs. and SS energy: 6.072 (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: 124
Temperature: 1.157143
Total energy: -955.214937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.214937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.240035 (E_RNA)
where:
Base-Base interactions energy: -669.472
where: short stacking energy: -285.273
Base-Backbone interact. energy: -0.237
local terms energy: -296.531642
where:
bonds (distance) C4'-P energy: -55.152
bonds (distance) P-C4' energy: -61.068
flat angles C4'-P-C4' energy: -71.650
flat angles P-C4'-P energy: -41.503
tors. eta vs tors. theta energy: -67.158
Dist. restrs. and SS energy: 11.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 124
Temperature: 1.221429
Total energy: -924.871527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.871527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -936.187004 (E_RNA)
where:
Base-Base interactions energy: -644.137
where: short stacking energy: -272.794
Base-Backbone interact. energy: -0.878
local terms energy: -291.171344
where:
bonds (distance) C4'-P energy: -54.334
bonds (distance) P-C4' energy: -67.850
flat angles C4'-P-C4' energy: -54.531
flat angles P-C4'-P energy: -35.434
tors. eta vs tors. theta energy: -79.022
Dist. restrs. and SS energy: 11.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 124
Temperature: 1.285714
Total energy: -890.036174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.036174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.563738 (E_RNA)
where:
Base-Base interactions energy: -656.857
where: short stacking energy: -249.040
Base-Backbone interact. energy: 3.089
local terms energy: -244.795091
where:
bonds (distance) C4'-P energy: -43.846
bonds (distance) P-C4' energy: -47.657
flat angles C4'-P-C4' energy: -57.432
flat angles P-C4'-P energy: -29.259
tors. eta vs tors. theta energy: -66.601
Dist. restrs. and SS energy: 8.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -743.201062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.201062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.998545 (E_RNA)
where:
Base-Base interactions energy: -548.270
where: short stacking energy: -214.643
Base-Backbone interact. energy: -0.433
local terms energy: -216.295327
where:
bonds (distance) C4'-P energy: -51.697
bonds (distance) P-C4' energy: -40.273
flat angles C4'-P-C4' energy: -49.450
flat angles P-C4'-P energy: -27.066
tors. eta vs tors. theta energy: -47.809
Dist. restrs. and SS energy: 21.797 (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: 5
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -1152.319396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.319396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.863906 (E_RNA)
where:
Base-Base interactions energy: -795.246
where: short stacking energy: -360.592
Base-Backbone interact. energy: 0.976
local terms energy: -373.593795
where:
bonds (distance) C4'-P energy: -64.006
bonds (distance) P-C4' energy: -73.954
flat angles C4'-P-C4' energy: -72.902
flat angles P-C4'-P energy: -58.556
tors. eta vs tors. theta energy: -104.176
Dist. restrs. and SS energy: 15.545 (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: 3
=====================================
Write number: 125
Temperature: 0.964286
Total energy: -1068.682487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.682487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.145668 (E_RNA)
where:
Base-Base interactions energy: -743.987
where: short stacking energy: -315.951
Base-Backbone interact. energy: -0.613
local terms energy: -329.545769
where:
bonds (distance) C4'-P energy: -65.792
bonds (distance) P-C4' energy: -61.322
flat angles C4'-P-C4' energy: -62.636
flat angles P-C4'-P energy: -52.366
tors. eta vs tors. theta energy: -87.430
Dist. restrs. and SS energy: 5.463 (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: 2
=====================================
Write number: 125
Temperature: 1.028571
Total energy: -1062.180180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.180180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.084855 (E_RNA)
where:
Base-Base interactions energy: -752.574
where: short stacking energy: -291.736
Base-Backbone interact. energy: -0.210
local terms energy: -314.732242
where:
bonds (distance) C4'-P energy: -54.624
bonds (distance) P-C4' energy: -72.229
flat angles C4'-P-C4' energy: -72.396
flat angles P-C4'-P energy: -37.482
tors. eta vs tors. theta energy: -78.001
Dist. restrs. and SS energy: 4.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 125
Temperature: 1.092857
Total energy: -986.745050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.745050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.575478 (E_RNA)
where:
Base-Base interactions energy: -685.075
where: short stacking energy: -272.960
Base-Backbone interact. energy: -0.887
local terms energy: -307.613543
where:
bonds (distance) C4'-P energy: -67.616
bonds (distance) P-C4' energy: -67.958
flat angles C4'-P-C4' energy: -65.413
flat angles P-C4'-P energy: -31.461
tors. eta vs tors. theta energy: -75.165
Dist. restrs. and SS energy: 6.830 (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: 1
=====================================
Write number: 125
Temperature: 1.157143
Total energy: -947.943412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.943412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.101696 (E_RNA)
where:
Base-Base interactions energy: -671.536
where: short stacking energy: -269.017
Base-Backbone interact. energy: -0.951
local terms energy: -284.824856
where:
bonds (distance) C4'-P energy: -60.443
bonds (distance) P-C4' energy: -65.165
flat angles C4'-P-C4' energy: -57.335
flat angles P-C4'-P energy: -34.797
tors. eta vs tors. theta energy: -67.085
Dist. restrs. and SS energy: 9.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 125
Temperature: 1.221429
Total energy: -937.156388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -937.156388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.214704 (E_RNA)
where:
Base-Base interactions energy: -689.516
where: short stacking energy: -288.970
Base-Backbone interact. energy: 1.490
local terms energy: -254.188812
where:
bonds (distance) C4'-P energy: -56.551
bonds (distance) P-C4' energy: -46.172
flat angles C4'-P-C4' energy: -47.625
flat angles P-C4'-P energy: -35.029
tors. eta vs tors. theta energy: -68.810
Dist. restrs. and SS energy: 5.058 (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: 6
=====================================
Write number: 125
Temperature: 1.285714
Total energy: -843.184555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.184555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.149548 (E_RNA)
where:
Base-Base interactions energy: -580.303
where: short stacking energy: -231.911
Base-Backbone interact. energy: -0.129
local terms energy: -276.718000
where:
bonds (distance) C4'-P energy: -60.853
bonds (distance) P-C4' energy: -52.689
flat angles C4'-P-C4' energy: -56.003
flat angles P-C4'-P energy: -45.031
tors. eta vs tors. theta energy: -62.143
Dist. restrs. and SS energy: 13.965 (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: 8
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -762.545892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.545892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.381878 (E_RNA)
where:
Base-Base interactions energy: -536.660
where: short stacking energy: -206.470
Base-Backbone interact. energy: 3.425
local terms energy: -246.146528
where:
bonds (distance) C4'-P energy: -55.607
bonds (distance) P-C4' energy: -55.918
flat angles C4'-P-C4' energy: -58.111
flat angles P-C4'-P energy: -26.275
tors. eta vs tors. theta energy: -50.236
Dist. restrs. and SS energy: 16.836 (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: 5
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -1121.659574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.659574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.716640 (E_RNA)
where:
Base-Base interactions energy: -784.708
where: short stacking energy: -347.142
Base-Backbone interact. energy: 3.636
local terms energy: -349.645185
where:
bonds (distance) C4'-P energy: -63.524
bonds (distance) P-C4' energy: -65.452
flat angles C4'-P-C4' energy: -72.634
flat angles P-C4'-P energy: -51.122
tors. eta vs tors. theta energy: -96.914
Dist. restrs. and SS energy: 9.057 (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: 3
=====================================
Write number: 126
Temperature: 0.964286
Total energy: -1099.808900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.808900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.219765 (E_RNA)
where:
Base-Base interactions energy: -770.938
where: short stacking energy: -329.884
Base-Backbone interact. energy: 0.189
local terms energy: -333.470468
where:
bonds (distance) C4'-P energy: -58.742
bonds (distance) P-C4' energy: -69.294
flat angles C4'-P-C4' energy: -70.862
flat angles P-C4'-P energy: -38.642
tors. eta vs tors. theta energy: -95.931
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: 3, replica: 2
=====================================
Write number: 126
Temperature: 1.028571
Total energy: -1093.607818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.607818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.682846 (E_RNA)
where:
Base-Base interactions energy: -761.329
where: short stacking energy: -313.709
Base-Backbone interact. energy: 1.620
local terms energy: -338.973187
where:
bonds (distance) C4'-P energy: -58.357
bonds (distance) P-C4' energy: -72.755
flat angles C4'-P-C4' energy: -68.742
flat angles P-C4'-P energy: -44.834
tors. eta vs tors. theta energy: -94.286
Dist. restrs. and SS energy: 5.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 126
Temperature: 1.092857
Total energy: -1013.669789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.669789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.206989 (E_RNA)
where:
Base-Base interactions energy: -695.824
where: short stacking energy: -284.869
Base-Backbone interact. energy: -0.759
local terms energy: -322.624288
where:
bonds (distance) C4'-P energy: -68.622
bonds (distance) P-C4' energy: -67.806
flat angles C4'-P-C4' energy: -63.179
flat angles P-C4'-P energy: -44.705
tors. eta vs tors. theta energy: -78.313
Dist. restrs. and SS energy: 5.537 (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: 4
=====================================
Write number: 126
Temperature: 1.157143
Total energy: -965.208931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.208931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.634024 (E_RNA)
where:
Base-Base interactions energy: -691.441
where: short stacking energy: -276.891
Base-Backbone interact. energy: -2.391
local terms energy: -279.801843
where:
bonds (distance) C4'-P energy: -60.994
bonds (distance) P-C4' energy: -53.348
flat angles C4'-P-C4' energy: -67.252
flat angles P-C4'-P energy: -34.841
tors. eta vs tors. theta energy: -63.367
Dist. restrs. and SS energy: 8.425 (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: 1
=====================================
Write number: 126
Temperature: 1.221429
Total energy: -933.905262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.905262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.425444 (E_RNA)
where:
Base-Base interactions energy: -652.339
where: short stacking energy: -257.971
Base-Backbone interact. energy: -1.452
local terms energy: -288.634711
where:
bonds (distance) C4'-P energy: -54.618
bonds (distance) P-C4' energy: -56.141
flat angles C4'-P-C4' energy: -67.935
flat angles P-C4'-P energy: -40.250
tors. eta vs tors. theta energy: -69.691
Dist. restrs. and SS energy: 8.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 126
Temperature: 1.285714
Total energy: -824.030562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.030562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.903947 (E_RNA)
where:
Base-Base interactions energy: -581.640
where: short stacking energy: -225.339
Base-Backbone interact. energy: -1.115
local terms energy: -258.148283
where:
bonds (distance) C4'-P energy: -58.289
bonds (distance) P-C4' energy: -70.154
flat angles C4'-P-C4' energy: -46.545
flat angles P-C4'-P energy: -33.593
tors. eta vs tors. theta energy: -49.567
Dist. restrs. and SS energy: 16.873 (S_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: 126
Temperature: 1.350000
Total energy: -748.147959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.147959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.223397 (E_RNA)
where:
Base-Base interactions energy: -525.646
where: short stacking energy: -200.510
Base-Backbone interact. energy: -2.968
local terms energy: -234.608874
where:
bonds (distance) C4'-P energy: -54.584
bonds (distance) P-C4' energy: -50.599
flat angles C4'-P-C4' energy: -51.442
flat angles P-C4'-P energy: -34.458
tors. eta vs tors. theta energy: -43.525
Dist. restrs. and SS energy: 15.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -1137.432972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.432972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.687095 (E_RNA)
where:
Base-Base interactions energy: -807.138
where: short stacking energy: -354.026
Base-Backbone interact. energy: 0.390
local terms energy: -339.939168
where:
bonds (distance) C4'-P energy: -63.955
bonds (distance) P-C4' energy: -62.631
flat angles C4'-P-C4' energy: -73.406
flat angles P-C4'-P energy: -39.190
tors. eta vs tors. theta energy: -100.758
Dist. restrs. and SS energy: 9.254 (S_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: 127
Temperature: 0.964286
Total energy: -1084.124770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.124770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.162497 (E_RNA)
where:
Base-Base interactions energy: -763.107
where: short stacking energy: -328.467
Base-Backbone interact. energy: 4.972
local terms energy: -330.958838
where:
bonds (distance) C4'-P energy: -60.769
bonds (distance) P-C4' energy: -68.589
flat angles C4'-P-C4' energy: -70.899
flat angles P-C4'-P energy: -43.435
tors. eta vs tors. theta energy: -87.267
Dist. restrs. and SS energy: 4.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 127
Temperature: 1.028571
Total energy: -1111.538343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.538343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.131199 (E_RNA)
where:
Base-Base interactions energy: -772.025
where: short stacking energy: -321.306
Base-Backbone interact. energy: -1.485
local terms energy: -344.620874
where:
bonds (distance) C4'-P energy: -70.434
bonds (distance) P-C4' energy: -54.997
flat angles C4'-P-C4' energy: -74.047
flat angles P-C4'-P energy: -52.018
tors. eta vs tors. theta energy: -93.125
Dist. restrs. and SS energy: 6.593 (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: 127
Temperature: 1.092857
Total energy: -998.992455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.992455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.168028 (E_RNA)
where:
Base-Base interactions energy: -707.258
where: short stacking energy: -288.566
Base-Backbone interact. energy: -0.241
local terms energy: -298.668672
where:
bonds (distance) C4'-P energy: -69.086
bonds (distance) P-C4' energy: -57.625
flat angles C4'-P-C4' energy: -54.537
flat angles P-C4'-P energy: -41.094
tors. eta vs tors. theta energy: -76.327
Dist. restrs. and SS energy: 7.176 (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: 4
=====================================
Write number: 127
Temperature: 1.157143
Total energy: -980.393391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.393391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.373854 (E_RNA)
where:
Base-Base interactions energy: -687.412
where: short stacking energy: -292.925
Base-Backbone interact. energy: 3.928
local terms energy: -305.889602
where:
bonds (distance) C4'-P energy: -54.770
bonds (distance) P-C4' energy: -63.002
flat angles C4'-P-C4' energy: -70.303
flat angles P-C4'-P energy: -39.824
tors. eta vs tors. theta energy: -77.990
Dist. restrs. and SS energy: 8.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 127
Temperature: 1.221429
Total energy: -880.415646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.415646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.976268 (E_RNA)
where:
Base-Base interactions energy: -650.236
where: short stacking energy: -256.906
Base-Backbone interact. energy: 1.712
local terms energy: -241.452040
where:
bonds (distance) C4'-P energy: -45.931
bonds (distance) P-C4' energy: -50.315
flat angles C4'-P-C4' energy: -57.324
flat angles P-C4'-P energy: -17.394
tors. eta vs tors. theta energy: -70.488
Dist. restrs. and SS energy: 9.561 (S_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: 127
Temperature: 1.285714
Total energy: -779.722818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.722818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.492188 (E_RNA)
where:
Base-Base interactions energy: -544.903
where: short stacking energy: -204.852
Base-Backbone interact. energy: 1.072
local terms energy: -253.661553
where:
bonds (distance) C4'-P energy: -55.740
bonds (distance) P-C4' energy: -49.460
flat angles C4'-P-C4' energy: -60.961
flat angles P-C4'-P energy: -37.083
tors. eta vs tors. theta energy: -50.417
Dist. restrs. and SS energy: 17.769 (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: 8
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -753.695182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -753.695182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.789791 (E_RNA)
where:
Base-Base interactions energy: -536.608
where: short stacking energy: -204.046
Base-Backbone interact. energy: -0.076
local terms energy: -239.105867
where:
bonds (distance) C4'-P energy: -53.176
bonds (distance) P-C4' energy: -59.233
flat angles C4'-P-C4' energy: -50.895
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -53.738
Dist. restrs. and SS energy: 22.095 (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: 5
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -1130.909147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.909147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.628523 (E_RNA)
where:
Base-Base interactions energy: -767.556
where: short stacking energy: -328.803
Base-Backbone interact. energy: -1.100
local terms energy: -372.245023
where:
bonds (distance) C4'-P energy: -67.756
bonds (distance) P-C4' energy: -76.145
flat angles C4'-P-C4' energy: -72.376
flat angles P-C4'-P energy: -58.559
tors. eta vs tors. theta energy: -97.408
Dist. restrs. and SS energy: 9.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 128
Temperature: 0.964286
Total energy: -1093.286091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.286091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.686118 (E_RNA)
where:
Base-Base interactions energy: -764.791
where: short stacking energy: -311.339
Base-Backbone interact. energy: -3.498
local terms energy: -329.397163
where:
bonds (distance) C4'-P energy: -62.737
bonds (distance) P-C4' energy: -64.982
flat angles C4'-P-C4' energy: -69.111
flat angles P-C4'-P energy: -51.564
tors. eta vs tors. theta energy: -81.003
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: 3, replica: 2
=====================================
Write number: 128
Temperature: 1.028571
Total energy: -1077.713512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.713512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.643782 (E_RNA)
where:
Base-Base interactions energy: -745.556
where: short stacking energy: -305.317
Base-Backbone interact. energy: -0.961
local terms energy: -338.126231
where:
bonds (distance) C4'-P energy: -60.052
bonds (distance) P-C4' energy: -66.647
flat angles C4'-P-C4' energy: -72.611
flat angles P-C4'-P energy: -51.711
tors. eta vs tors. theta energy: -87.105
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: 4, replica: 7
=====================================
Write number: 128
Temperature: 1.092857
Total energy: -987.878194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.878194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.035823 (E_RNA)
where:
Base-Base interactions energy: -685.445
where: short stacking energy: -274.623
Base-Backbone interact. energy: 0.979
local terms energy: -310.569910
where:
bonds (distance) C4'-P energy: -62.397
bonds (distance) P-C4' energy: -69.182
flat angles C4'-P-C4' energy: -56.486
flat angles P-C4'-P energy: -42.709
tors. eta vs tors. theta energy: -79.796
Dist. restrs. and SS energy: 7.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 128
Temperature: 1.157143
Total energy: -974.662458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.662458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.282073 (E_RNA)
where:
Base-Base interactions energy: -696.897
where: short stacking energy: -287.687
Base-Backbone interact. energy: 1.183
local terms energy: -287.567645
where:
bonds (distance) C4'-P energy: -50.872
bonds (distance) P-C4' energy: -67.429
flat angles C4'-P-C4' energy: -55.917
flat angles P-C4'-P energy: -35.426
tors. eta vs tors. theta energy: -77.924
Dist. restrs. and SS energy: 8.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 128
Temperature: 1.221429
Total energy: -900.556066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.556066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.739203 (E_RNA)
where:
Base-Base interactions energy: -641.171
where: short stacking energy: -258.189
Base-Backbone interact. energy: 1.203
local terms energy: -273.770644
where:
bonds (distance) C4'-P energy: -51.061
bonds (distance) P-C4' energy: -52.484
flat angles C4'-P-C4' energy: -63.919
flat angles P-C4'-P energy: -37.116
tors. eta vs tors. theta energy: -69.192
Dist. restrs. and SS energy: 13.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 128
Temperature: 1.285714
Total energy: -785.626410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.626410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.904896 (E_RNA)
where:
Base-Base interactions energy: -563.057
where: short stacking energy: -225.572
Base-Backbone interact. energy: -0.664
local terms energy: -240.183677
where:
bonds (distance) C4'-P energy: -51.932
bonds (distance) P-C4' energy: -57.387
flat angles C4'-P-C4' energy: -49.542
flat angles P-C4'-P energy: -26.569
tors. eta vs tors. theta energy: -54.754
Dist. restrs. and SS energy: 18.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -764.721661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.721661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -774.603761 (E_RNA)
where:
Base-Base interactions energy: -543.054
where: short stacking energy: -224.589
Base-Backbone interact. energy: -0.655
local terms energy: -230.894425
where:
bonds (distance) C4'-P energy: -44.389
bonds (distance) P-C4' energy: -46.709
flat angles C4'-P-C4' energy: -56.960
flat angles P-C4'-P energy: -33.165
tors. eta vs tors. theta energy: -49.671
Dist. restrs. and SS energy: 9.882 (S_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: 129
Temperature: 0.900000
Total energy: -1148.659201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.659201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.006691 (E_RNA)
where:
Base-Base interactions energy: -809.781
where: short stacking energy: -352.839
Base-Backbone interact. energy: -0.900
local terms energy: -346.325168
where:
bonds (distance) C4'-P energy: -58.107
bonds (distance) P-C4' energy: -69.807
flat angles C4'-P-C4' energy: -72.965
flat angles P-C4'-P energy: -45.782
tors. eta vs tors. theta energy: -99.663
Dist. restrs. and SS energy: 8.347 (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: 3
=====================================
Write number: 129
Temperature: 0.964286
Total energy: -1079.565219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.565219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.023474 (E_RNA)
where:
Base-Base interactions energy: -754.245
where: short stacking energy: -303.767
Base-Backbone interact. energy: -1.352
local terms energy: -328.425971
where:
bonds (distance) C4'-P energy: -56.695
bonds (distance) P-C4' energy: -62.015
flat angles C4'-P-C4' energy: -69.803
flat angles P-C4'-P energy: -57.216
tors. eta vs tors. theta energy: -82.696
Dist. restrs. and SS energy: 4.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 129
Temperature: 1.028571
Total energy: -1057.921054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.921054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.964949 (E_RNA)
where:
Base-Base interactions energy: -740.167
where: short stacking energy: -294.616
Base-Backbone interact. energy: -1.410
local terms energy: -321.387966
where:
bonds (distance) C4'-P energy: -60.764
bonds (distance) P-C4' energy: -74.356
flat angles C4'-P-C4' energy: -69.198
flat angles P-C4'-P energy: -31.449
tors. eta vs tors. theta energy: -85.621
Dist. restrs. and SS energy: 5.044 (S_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: 129
Temperature: 1.092857
Total energy: -1014.766647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.766647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.549461 (E_RNA)
where:
Base-Base interactions energy: -699.109
where: short stacking energy: -293.740
Base-Backbone interact. energy: -1.224
local terms energy: -319.216314
where:
bonds (distance) C4'-P energy: -65.638
bonds (distance) P-C4' energy: -67.750
flat angles C4'-P-C4' energy: -63.724
flat angles P-C4'-P energy: -44.395
tors. eta vs tors. theta energy: -77.709
Dist. restrs. and SS energy: 4.783 (S_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: 129
Temperature: 1.157143
Total energy: -973.008043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.008043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.295164 (E_RNA)
where:
Base-Base interactions energy: -677.949
where: short stacking energy: -281.683
Base-Backbone interact. energy: -0.561
local terms energy: -300.785520
where:
bonds (distance) C4'-P energy: -54.748
bonds (distance) P-C4' energy: -59.990
flat angles C4'-P-C4' energy: -75.958
flat angles P-C4'-P energy: -31.280
tors. eta vs tors. theta energy: -78.808
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: 6, replica: 1
=====================================
Write number: 129
Temperature: 1.221429
Total energy: -908.151257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.151257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.959409 (E_RNA)
where:
Base-Base interactions energy: -622.348
where: short stacking energy: -263.112
Base-Backbone interact. energy: -0.683
local terms energy: -298.928585
where:
bonds (distance) C4'-P energy: -56.296
bonds (distance) P-C4' energy: -60.483
flat angles C4'-P-C4' energy: -67.593
flat angles P-C4'-P energy: -37.837
tors. eta vs tors. theta energy: -76.719
Dist. restrs. and SS energy: 13.808 (S_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: 1.285714
Total energy: -741.532466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.532466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.253040 (E_RNA)
where:
Base-Base interactions energy: -532.643
where: short stacking energy: -221.989
Base-Backbone interact. energy: -1.171
local terms energy: -228.439317
where:
bonds (distance) C4'-P energy: -44.831
bonds (distance) P-C4' energy: -55.831
flat angles C4'-P-C4' energy: -56.677
flat angles P-C4'-P energy: -26.272
tors. eta vs tors. theta energy: -44.829
Dist. restrs. and SS energy: 20.721 (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: 6
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -760.822274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -760.822274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -783.859205 (E_RNA)
where:
Base-Base interactions energy: -538.154
where: short stacking energy: -207.331
Base-Backbone interact. energy: -1.378
local terms energy: -244.327229
where:
bonds (distance) C4'-P energy: -44.575
bonds (distance) P-C4' energy: -63.485
flat angles C4'-P-C4' energy: -56.114
flat angles P-C4'-P energy: -29.089
tors. eta vs tors. theta energy: -51.064
Dist. restrs. and SS energy: 23.037 (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: 5
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -1139.160993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.160993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.227482 (E_RNA)
where:
Base-Base interactions energy: -782.564
where: short stacking energy: -337.146
Base-Backbone interact. energy: -0.522
local terms energy: -360.142166
where:
bonds (distance) C4'-P energy: -66.273
bonds (distance) P-C4' energy: -70.936
flat angles C4'-P-C4' energy: -73.551
flat angles P-C4'-P energy: -50.389
tors. eta vs tors. theta energy: -98.993
Dist. restrs. and SS energy: 4.066 (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: 3
=====================================
Write number: 130
Temperature: 0.964286
Total energy: -1108.819458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.819458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.459568 (E_RNA)
where:
Base-Base interactions energy: -777.760
where: short stacking energy: -339.101
Base-Backbone interact. energy: 0.324
local terms energy: -336.023781
where:
bonds (distance) C4'-P energy: -52.990
bonds (distance) P-C4' energy: -69.478
flat angles C4'-P-C4' energy: -75.747
flat angles P-C4'-P energy: -51.697
tors. eta vs tors. theta energy: -86.112
Dist. restrs. and SS energy: 4.640 (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: 2
=====================================
Write number: 130
Temperature: 1.028571
Total energy: -1095.760648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.760648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.557867 (E_RNA)
where:
Base-Base interactions energy: -767.491
where: short stacking energy: -306.138
Base-Backbone interact. energy: -1.307
local terms energy: -333.759005
where:
bonds (distance) C4'-P energy: -64.791
bonds (distance) P-C4' energy: -67.416
flat angles C4'-P-C4' energy: -74.349
flat angles P-C4'-P energy: -39.579
tors. eta vs tors. theta energy: -87.624
Dist. restrs. and SS energy: 6.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 130
Temperature: 1.092857
Total energy: -1026.702910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.702910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.868844 (E_RNA)
where:
Base-Base interactions energy: -707.132
where: short stacking energy: -294.178
Base-Backbone interact. energy: 1.567
local terms energy: -326.303690
where:
bonds (distance) C4'-P energy: -64.516
bonds (distance) P-C4' energy: -65.820
flat angles C4'-P-C4' energy: -62.140
flat angles P-C4'-P energy: -51.193
tors. eta vs tors. theta energy: -82.634
Dist. restrs. and SS energy: 5.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 130
Temperature: 1.157143
Total energy: -1001.053706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.053706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.922590 (E_RNA)
where:
Base-Base interactions energy: -717.773
where: short stacking energy: -302.691
Base-Backbone interact. energy: -1.645
local terms energy: -293.135654
where:
bonds (distance) C4'-P energy: -46.455
bonds (distance) P-C4' energy: -58.203
flat angles C4'-P-C4' energy: -68.574
flat angles P-C4'-P energy: -38.484
tors. eta vs tors. theta energy: -81.419
Dist. restrs. and SS energy: 10.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 130
Temperature: 1.221429
Total energy: -910.398622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.398622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.246298 (E_RNA)
where:
Base-Base interactions energy: -632.378
where: short stacking energy: -273.617
Base-Backbone interact. energy: 0.112
local terms energy: -290.979729
where:
bonds (distance) C4'-P energy: -60.595
bonds (distance) P-C4' energy: -54.251
flat angles C4'-P-C4' energy: -71.843
flat angles P-C4'-P energy: -39.808
tors. eta vs tors. theta energy: -64.483
Dist. restrs. and SS energy: 12.848 (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: 8
=====================================
Write number: 130
Temperature: 1.285714
Total energy: -757.506670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.506670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.503526 (E_RNA)
where:
Base-Base interactions energy: -536.853
where: short stacking energy: -224.190
Base-Backbone interact. energy: 0.664
local terms energy: -246.313861
where:
bonds (distance) C4'-P energy: -53.807
bonds (distance) P-C4' energy: -47.564
flat angles C4'-P-C4' energy: -58.793
flat angles P-C4'-P energy: -29.656
tors. eta vs tors. theta energy: -56.493
Dist. restrs. and SS energy: 24.997 (S_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: 130
Temperature: 1.350000
Total energy: -758.218830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -758.218830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.032510 (E_RNA)
where:
Base-Base interactions energy: -516.310
where: short stacking energy: -213.860
Base-Backbone interact. energy: 1.292
local terms energy: -264.014765
where:
bonds (distance) C4'-P energy: -51.643
bonds (distance) P-C4' energy: -61.579
flat angles C4'-P-C4' energy: -61.372
flat angles P-C4'-P energy: -38.014
tors. eta vs tors. theta energy: -51.406
Dist. restrs. and SS energy: 20.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -1152.102261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.102261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.991504 (E_RNA)
where:
Base-Base interactions energy: -798.017
where: short stacking energy: -344.862
Base-Backbone interact. energy: -1.488
local terms energy: -358.485959
where:
bonds (distance) C4'-P energy: -68.106
bonds (distance) P-C4' energy: -69.373
flat angles C4'-P-C4' energy: -72.059
flat angles P-C4'-P energy: -51.125
tors. eta vs tors. theta energy: -97.823
Dist. restrs. and SS energy: 5.889 (S_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: 131
Temperature: 0.964286
Total energy: -1109.424283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.424283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.015390 (E_RNA)
where:
Base-Base interactions energy: -779.951
where: short stacking energy: -320.131
Base-Backbone interact. energy: 0.390
local terms energy: -333.454066
where:
bonds (distance) C4'-P energy: -69.878
bonds (distance) P-C4' energy: -68.373
flat angles C4'-P-C4' energy: -71.327
flat angles P-C4'-P energy: -35.174
tors. eta vs tors. theta energy: -88.701
Dist. restrs. and SS energy: 3.591 (S_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: 131
Temperature: 1.028571
Total energy: -1072.969918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.969918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.734446 (E_RNA)
where:
Base-Base interactions energy: -749.214
where: short stacking energy: -303.548
Base-Backbone interact. energy: -1.382
local terms energy: -331.138578
where:
bonds (distance) C4'-P energy: -69.474
bonds (distance) P-C4' energy: -64.648
flat angles C4'-P-C4' energy: -70.426
flat angles P-C4'-P energy: -42.654
tors. eta vs tors. theta energy: -83.937
Dist. restrs. and SS energy: 8.765 (S_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: 131
Temperature: 1.092857
Total energy: -1002.455783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.455783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.661181 (E_RNA)
where:
Base-Base interactions energy: -684.077
where: short stacking energy: -287.800
Base-Backbone interact. energy: 1.153
local terms energy: -330.158822
where:
bonds (distance) C4'-P energy: -61.463
bonds (distance) P-C4' energy: -63.349
flat angles C4'-P-C4' energy: -73.692
flat angles P-C4'-P energy: -40.328
tors. eta vs tors. theta energy: -91.327
Dist. restrs. and SS energy: 10.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 131
Temperature: 1.157143
Total energy: -979.843169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.843169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.481639 (E_RNA)
where:
Base-Base interactions energy: -695.595
where: short stacking energy: -289.003
Base-Backbone interact. energy: -4.591
local terms energy: -288.295549
where:
bonds (distance) C4'-P energy: -64.698
bonds (distance) P-C4' energy: -45.036
flat angles C4'-P-C4' energy: -68.724
flat angles P-C4'-P energy: -31.833
tors. eta vs tors. theta energy: -78.004
Dist. restrs. and SS energy: 8.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 131
Temperature: 1.221429
Total energy: -891.481248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.481248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.598677 (E_RNA)
where:
Base-Base interactions energy: -628.225
where: short stacking energy: -258.978
Base-Backbone interact. energy: -1.317
local terms energy: -273.056031
where:
bonds (distance) C4'-P energy: -46.279
bonds (distance) P-C4' energy: -60.733
flat angles C4'-P-C4' energy: -68.373
flat angles P-C4'-P energy: -37.725
tors. eta vs tors. theta energy: -59.946
Dist. restrs. and SS energy: 11.117 (S_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: 1.285714
Total energy: -772.959472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.959472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.360209 (E_RNA)
where:
Base-Base interactions energy: -552.158
where: short stacking energy: -227.264
Base-Backbone interact. energy: -0.479
local terms energy: -240.723209
where:
bonds (distance) C4'-P energy: -46.245
bonds (distance) P-C4' energy: -54.415
flat angles C4'-P-C4' energy: -51.766
flat angles P-C4'-P energy: -36.488
tors. eta vs tors. theta energy: -51.809
Dist. restrs. and SS energy: 20.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -786.344087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.344087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.506174 (E_RNA)
where:
Base-Base interactions energy: -567.214
where: short stacking energy: -218.544
Base-Backbone interact. energy: -1.279
local terms energy: -228.013281
where:
bonds (distance) C4'-P energy: -35.616
bonds (distance) P-C4' energy: -47.907
flat angles C4'-P-C4' energy: -51.737
flat angles P-C4'-P energy: -44.255
tors. eta vs tors. theta energy: -48.498
Dist. restrs. and SS energy: 10.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -1155.400175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.400175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.178697 (E_RNA)
where:
Base-Base interactions energy: -813.816
where: short stacking energy: -357.277
Base-Backbone interact. energy: -1.370
local terms energy: -343.991821
where:
bonds (distance) C4'-P energy: -58.379
bonds (distance) P-C4' energy: -68.080
flat angles C4'-P-C4' energy: -75.645
flat angles P-C4'-P energy: -46.864
tors. eta vs tors. theta energy: -95.024
Dist. restrs. and SS energy: 3.779 (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: 3
=====================================
Write number: 132
Temperature: 0.964286
Total energy: -1107.261272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.261272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.989442 (E_RNA)
where:
Base-Base interactions energy: -786.167
where: short stacking energy: -321.322
Base-Backbone interact. energy: -2.893
local terms energy: -321.929393
where:
bonds (distance) C4'-P energy: -59.013
bonds (distance) P-C4' energy: -60.680
flat angles C4'-P-C4' energy: -71.434
flat angles P-C4'-P energy: -47.882
tors. eta vs tors. theta energy: -82.920
Dist. restrs. and SS energy: 3.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 132
Temperature: 1.028571
Total energy: -1089.480569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.480569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.881622 (E_RNA)
where:
Base-Base interactions energy: -762.306
where: short stacking energy: -315.200
Base-Backbone interact. energy: -0.770
local terms energy: -331.805831
where:
bonds (distance) C4'-P energy: -59.069
bonds (distance) P-C4' energy: -75.325
flat angles C4'-P-C4' energy: -67.536
flat angles P-C4'-P energy: -43.850
tors. eta vs tors. theta energy: -86.027
Dist. restrs. and SS energy: 5.401 (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: 7
=====================================
Write number: 132
Temperature: 1.092857
Total energy: -1008.235886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.235886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.513434 (E_RNA)
where:
Base-Base interactions energy: -718.193
where: short stacking energy: -289.686
Base-Backbone interact. energy: -0.415
local terms energy: -305.973962
where:
bonds (distance) C4'-P energy: -63.202
bonds (distance) P-C4' energy: -55.034
flat angles C4'-P-C4' energy: -67.189
flat angles P-C4'-P energy: -43.644
tors. eta vs tors. theta energy: -76.905
Dist. restrs. and SS energy: 16.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 132
Temperature: 1.157143
Total energy: -994.763855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.763855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.126510 (E_RNA)
where:
Base-Base interactions energy: -710.726
where: short stacking energy: -284.339
Base-Backbone interact. energy: -0.106
local terms energy: -292.294807
where:
bonds (distance) C4'-P energy: -48.217
bonds (distance) P-C4' energy: -54.874
flat angles C4'-P-C4' energy: -61.714
flat angles P-C4'-P energy: -50.200
tors. eta vs tors. theta energy: -77.290
Dist. restrs. and SS energy: 8.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 132
Temperature: 1.221429
Total energy: -860.604717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.604717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.518335 (E_RNA)
where:
Base-Base interactions energy: -605.146
where: short stacking energy: -237.511
Base-Backbone interact. energy: -0.864
local terms energy: -258.508344
where:
bonds (distance) C4'-P energy: -59.704
bonds (distance) P-C4' energy: -52.608
flat angles C4'-P-C4' energy: -57.985
flat angles P-C4'-P energy: -39.102
tors. eta vs tors. theta energy: -49.109
Dist. restrs. and SS energy: 3.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 132
Temperature: 1.285714
Total energy: -800.208000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.208000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.377537 (E_RNA)
where:
Base-Base interactions energy: -557.059
where: short stacking energy: -220.252
Base-Backbone interact. energy: 1.129
local terms energy: -261.448145
where:
bonds (distance) C4'-P energy: -49.438
bonds (distance) P-C4' energy: -60.331
flat angles C4'-P-C4' energy: -65.969
flat angles P-C4'-P energy: -31.745
tors. eta vs tors. theta energy: -53.965
Dist. restrs. and SS energy: 17.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -756.631369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.631369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.664375 (E_RNA)
where:
Base-Base interactions energy: -535.558
where: short stacking energy: -195.811
Base-Backbone interact. energy: -0.065
local terms energy: -232.041116
where:
bonds (distance) C4'-P energy: -52.326
bonds (distance) P-C4' energy: -50.523
flat angles C4'-P-C4' energy: -52.492
flat angles P-C4'-P energy: -35.376
tors. eta vs tors. theta energy: -41.324
Dist. restrs. and SS energy: 11.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -1148.683012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.683012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.430296 (E_RNA)
where:
Base-Base interactions energy: -793.037
where: short stacking energy: -335.865
Base-Backbone interact. energy: -1.103
local terms energy: -357.290898
where:
bonds (distance) C4'-P energy: -63.423
bonds (distance) P-C4' energy: -71.533
flat angles C4'-P-C4' energy: -80.119
flat angles P-C4'-P energy: -45.676
tors. eta vs tors. theta energy: -96.540
Dist. restrs. and SS energy: 2.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 133
Temperature: 0.964286
Total energy: -1113.049459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.049459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.435558 (E_RNA)
where:
Base-Base interactions energy: -782.968
where: short stacking energy: -315.634
Base-Backbone interact. energy: -0.191
local terms energy: -334.669499
where:
bonds (distance) C4'-P energy: -54.926
bonds (distance) P-C4' energy: -70.720
flat angles C4'-P-C4' energy: -75.492
flat angles P-C4'-P energy: -51.260
tors. eta vs tors. theta energy: -82.272
Dist. restrs. and SS energy: 4.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 133
Temperature: 1.028571
Total energy: -1061.354372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.354372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.209589 (E_RNA)
where:
Base-Base interactions energy: -741.916
where: short stacking energy: -311.489
Base-Backbone interact. energy: -1.620
local terms energy: -323.673927
where:
bonds (distance) C4'-P energy: -67.842
bonds (distance) P-C4' energy: -58.667
flat angles C4'-P-C4' energy: -70.473
flat angles P-C4'-P energy: -41.612
tors. eta vs tors. theta energy: -85.081
Dist. restrs. and SS energy: 5.855 (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: 4
=====================================
Write number: 133
Temperature: 1.092857
Total energy: -1000.308607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.308607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.578566 (E_RNA)
where:
Base-Base interactions energy: -706.123
where: short stacking energy: -300.687
Base-Backbone interact. energy: -0.757
local terms energy: -304.699362
where:
bonds (distance) C4'-P energy: -65.636
bonds (distance) P-C4' energy: -58.363
flat angles C4'-P-C4' energy: -64.365
flat angles P-C4'-P energy: -32.717
tors. eta vs tors. theta energy: -83.617
Dist. restrs. and SS energy: 11.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 133
Temperature: 1.157143
Total energy: -958.744471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.744471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.890607 (E_RNA)
where:
Base-Base interactions energy: -680.160
where: short stacking energy: -270.858
Base-Backbone interact. energy: -0.294
local terms energy: -286.436080
where:
bonds (distance) C4'-P energy: -50.325
bonds (distance) P-C4' energy: -56.125
flat angles C4'-P-C4' energy: -66.312
flat angles P-C4'-P energy: -35.702
tors. eta vs tors. theta energy: -77.972
Dist. restrs. and SS energy: 8.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 133
Temperature: 1.221429
Total energy: -881.364493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.364493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.512867 (E_RNA)
where:
Base-Base interactions energy: -626.593
where: short stacking energy: -249.692
Base-Backbone interact. energy: -1.565
local terms energy: -261.354799
where:
bonds (distance) C4'-P energy: -52.841
bonds (distance) P-C4' energy: -43.145
flat angles C4'-P-C4' energy: -68.918
flat angles P-C4'-P energy: -37.973
tors. eta vs tors. theta energy: -58.478
Dist. restrs. and SS energy: 8.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 133
Temperature: 1.285714
Total energy: -801.551194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.551194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.373515 (E_RNA)
where:
Base-Base interactions energy: -574.700
where: short stacking energy: -228.661
Base-Backbone interact. energy: 1.691
local terms energy: -239.364713
where:
bonds (distance) C4'-P energy: -43.438
bonds (distance) P-C4' energy: -54.219
flat angles C4'-P-C4' energy: -60.798
flat angles P-C4'-P energy: -34.624
tors. eta vs tors. theta energy: -46.286
Dist. restrs. and SS energy: 10.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -763.510524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.510524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.463960 (E_RNA)
where:
Base-Base interactions energy: -534.415
where: short stacking energy: -211.739
Base-Backbone interact. energy: 3.681
local terms energy: -253.729844
where:
bonds (distance) C4'-P energy: -50.794
bonds (distance) P-C4' energy: -60.797
flat angles C4'-P-C4' energy: -56.348
flat angles P-C4'-P energy: -41.723
tors. eta vs tors. theta energy: -44.068
Dist. restrs. and SS energy: 20.953 (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: 5
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -1143.370311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.370311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.802853 (E_RNA)
where:
Base-Base interactions energy: -803.044
where: short stacking energy: -354.633
Base-Backbone interact. energy: -0.035
local terms energy: -346.723161
where:
bonds (distance) C4'-P energy: -59.297
bonds (distance) P-C4' energy: -69.530
flat angles C4'-P-C4' energy: -74.664
flat angles P-C4'-P energy: -43.135
tors. eta vs tors. theta energy: -100.097
Dist. restrs. and SS energy: 6.433 (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: 3
=====================================
Write number: 134
Temperature: 0.964286
Total energy: -1093.295041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.295041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.821924 (E_RNA)
where:
Base-Base interactions energy: -777.829
where: short stacking energy: -317.439
Base-Backbone interact. energy: -0.861
local terms energy: -317.132041
where:
bonds (distance) C4'-P energy: -57.852
bonds (distance) P-C4' energy: -55.378
flat angles C4'-P-C4' energy: -69.630
flat angles P-C4'-P energy: -53.031
tors. eta vs tors. theta energy: -81.241
Dist. restrs. and SS energy: 2.527 (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: 2
=====================================
Write number: 134
Temperature: 1.028571
Total energy: -1049.286394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.286394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.470537 (E_RNA)
where:
Base-Base interactions energy: -730.637
where: short stacking energy: -296.662
Base-Backbone interact. energy: 0.051
local terms energy: -333.884594
where:
bonds (distance) C4'-P energy: -60.168
bonds (distance) P-C4' energy: -61.006
flat angles C4'-P-C4' energy: -73.973
flat angles P-C4'-P energy: -51.167
tors. eta vs tors. theta energy: -87.571
Dist. restrs. and SS energy: 15.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 134
Temperature: 1.092857
Total energy: -1008.787124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.787124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.465749 (E_RNA)
where:
Base-Base interactions energy: -709.306
where: short stacking energy: -297.983
Base-Backbone interact. energy: -1.698
local terms energy: -309.461643
where:
bonds (distance) C4'-P energy: -53.405
bonds (distance) P-C4' energy: -65.131
flat angles C4'-P-C4' energy: -67.080
flat angles P-C4'-P energy: -45.323
tors. eta vs tors. theta energy: -78.524
Dist. restrs. and SS energy: 11.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 134
Temperature: 1.157143
Total energy: -960.438448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.438448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.689850 (E_RNA)
where:
Base-Base interactions energy: -695.451
where: short stacking energy: -272.794
Base-Backbone interact. energy: 2.737
local terms energy: -276.246472
where:
bonds (distance) C4'-P energy: -57.477
bonds (distance) P-C4' energy: -63.065
flat angles C4'-P-C4' energy: -56.205
flat angles P-C4'-P energy: -32.983
tors. eta vs tors. theta energy: -66.516
Dist. restrs. and SS energy: 8.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 134
Temperature: 1.221429
Total energy: -890.802382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.802382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.364965 (E_RNA)
where:
Base-Base interactions energy: -619.145
where: short stacking energy: -239.206
Base-Backbone interact. energy: -1.446
local terms energy: -279.774249
where:
bonds (distance) C4'-P energy: -46.963
bonds (distance) P-C4' energy: -62.829
flat angles C4'-P-C4' energy: -60.842
flat angles P-C4'-P energy: -51.187
tors. eta vs tors. theta energy: -57.952
Dist. restrs. and SS energy: 9.563 (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: 8
=====================================
Write number: 134
Temperature: 1.285714
Total energy: -778.023934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.023934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.477871 (E_RNA)
where:
Base-Base interactions energy: -562.699
where: short stacking energy: -245.118
Base-Backbone interact. energy: 0.362
local terms energy: -236.141246
where:
bonds (distance) C4'-P energy: -43.926
bonds (distance) P-C4' energy: -55.655
flat angles C4'-P-C4' energy: -60.792
flat angles P-C4'-P energy: -25.158
tors. eta vs tors. theta energy: -50.610
Dist. restrs. and SS energy: 20.454 (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: 6
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -787.249712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.249712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.187093 (E_RNA)
where:
Base-Base interactions energy: -567.337
where: short stacking energy: -223.696
Base-Backbone interact. energy: -2.125
local terms energy: -227.725864
where:
bonds (distance) C4'-P energy: -41.476
bonds (distance) P-C4' energy: -52.722
flat angles C4'-P-C4' energy: -53.728
flat angles P-C4'-P energy: -28.408
tors. eta vs tors. theta energy: -51.393
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: 1, replica: 5
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -1149.821510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.821510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.951687 (E_RNA)
where:
Base-Base interactions energy: -776.387
where: short stacking energy: -321.089
Base-Backbone interact. energy: -1.791
local terms energy: -378.773847
where:
bonds (distance) C4'-P energy: -78.605
bonds (distance) P-C4' energy: -67.606
flat angles C4'-P-C4' energy: -79.525
flat angles P-C4'-P energy: -56.424
tors. eta vs tors. theta energy: -96.614
Dist. restrs. and SS energy: 7.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 135
Temperature: 0.964286
Total energy: -1096.700975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.700975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.748904 (E_RNA)
where:
Base-Base interactions energy: -742.111
where: short stacking energy: -317.464
Base-Backbone interact. energy: 0.020
local terms energy: -362.657877
where:
bonds (distance) C4'-P energy: -63.431
bonds (distance) P-C4' energy: -75.846
flat angles C4'-P-C4' energy: -77.942
flat angles P-C4'-P energy: -53.426
tors. eta vs tors. theta energy: -92.013
Dist. restrs. and SS energy: 8.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 135
Temperature: 1.028571
Total energy: -1058.217189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.217189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.975028 (E_RNA)
where:
Base-Base interactions energy: -744.874
where: short stacking energy: -292.806
Base-Backbone interact. energy: -1.230
local terms energy: -315.871318
where:
bonds (distance) C4'-P energy: -47.397
bonds (distance) P-C4' energy: -62.937
flat angles C4'-P-C4' energy: -72.077
flat angles P-C4'-P energy: -54.244
tors. eta vs tors. theta energy: -79.216
Dist. restrs. and SS energy: 3.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 135
Temperature: 1.092857
Total energy: -1058.826687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.826687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.790893 (E_RNA)
where:
Base-Base interactions energy: -763.411
where: short stacking energy: -320.564
Base-Backbone interact. energy: 0.605
local terms energy: -300.985489
where:
bonds (distance) C4'-P energy: -57.768
bonds (distance) P-C4' energy: -47.259
flat angles C4'-P-C4' energy: -70.431
flat angles P-C4'-P energy: -35.564
tors. eta vs tors. theta energy: -89.964
Dist. restrs. and SS energy: 4.964 (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: 7
=====================================
Write number: 135
Temperature: 1.157143
Total energy: -959.818618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.818618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.322220 (E_RNA)
where:
Base-Base interactions energy: -687.663
where: short stacking energy: -283.151
Base-Backbone interact. energy: 0.663
local terms energy: -276.321990
where:
bonds (distance) C4'-P energy: -53.411
bonds (distance) P-C4' energy: -49.485
flat angles C4'-P-C4' energy: -56.267
flat angles P-C4'-P energy: -46.769
tors. eta vs tors. theta energy: -70.391
Dist. restrs. and SS energy: 3.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 135
Temperature: 1.221429
Total energy: -875.419975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -875.419975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.304515 (E_RNA)
where:
Base-Base interactions energy: -618.260
where: short stacking energy: -241.277
Base-Backbone interact. energy: -1.778
local terms energy: -264.266536
where:
bonds (distance) C4'-P energy: -56.792
bonds (distance) P-C4' energy: -63.804
flat angles C4'-P-C4' energy: -50.376
flat angles P-C4'-P energy: -39.715
tors. eta vs tors. theta energy: -53.580
Dist. restrs. and SS energy: 8.885 (S_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: 135
Temperature: 1.285714
Total energy: -773.687443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.687443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.894563 (E_RNA)
where:
Base-Base interactions energy: -533.155
where: short stacking energy: -209.578
Base-Backbone interact. energy: 0.318
local terms energy: -259.057012
where:
bonds (distance) C4'-P energy: -55.762
bonds (distance) P-C4' energy: -60.263
flat angles C4'-P-C4' energy: -60.825
flat angles P-C4'-P energy: -33.833
tors. eta vs tors. theta energy: -48.375
Dist. restrs. and SS energy: 18.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -812.341265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.341265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.918434 (E_RNA)
where:
Base-Base interactions energy: -575.865
where: short stacking energy: -222.341
Base-Backbone interact. energy: 2.533
local terms energy: -251.586623
where:
bonds (distance) C4'-P energy: -62.617
bonds (distance) P-C4' energy: -51.097
flat angles C4'-P-C4' energy: -59.589
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -53.437
Dist. restrs. and SS energy: 12.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -1146.430407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.430407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.675111 (E_RNA)
where:
Base-Base interactions energy: -804.443
where: short stacking energy: -349.713
Base-Backbone interact. energy: -1.655
local terms energy: -346.576322
where:
bonds (distance) C4'-P energy: -64.159
bonds (distance) P-C4' energy: -60.766
flat angles C4'-P-C4' energy: -70.036
flat angles P-C4'-P energy: -52.645
tors. eta vs tors. theta energy: -98.970
Dist. restrs. and SS energy: 6.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 136
Temperature: 0.964286
Total energy: -1083.704804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.704804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.240339 (E_RNA)
where:
Base-Base interactions energy: -762.932
where: short stacking energy: -321.653
Base-Backbone interact. energy: -1.834
local terms energy: -328.474624
where:
bonds (distance) C4'-P energy: -59.938
bonds (distance) P-C4' energy: -68.835
flat angles C4'-P-C4' energy: -71.126
flat angles P-C4'-P energy: -45.171
tors. eta vs tors. theta energy: -83.404
Dist. restrs. and SS energy: 9.536 (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: 3
=====================================
Write number: 136
Temperature: 1.028571
Total energy: -1041.037190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.037190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.085189 (E_RNA)
where:
Base-Base interactions energy: -743.146
where: short stacking energy: -289.930
Base-Backbone interact. energy: -0.999
local terms energy: -302.781684
where:
bonds (distance) C4'-P energy: -55.451
bonds (distance) P-C4' energy: -65.538
flat angles C4'-P-C4' energy: -68.732
flat angles P-C4'-P energy: -46.825
tors. eta vs tors. theta energy: -66.234
Dist. restrs. and SS energy: 4.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 136
Temperature: 1.092857
Total energy: -1034.567431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.567431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.991644 (E_RNA)
where:
Base-Base interactions energy: -729.258
where: short stacking energy: -311.471
Base-Backbone interact. energy: -0.097
local terms energy: -309.636567
where:
bonds (distance) C4'-P energy: -65.272
bonds (distance) P-C4' energy: -67.409
flat angles C4'-P-C4' energy: -55.002
flat angles P-C4'-P energy: -43.121
tors. eta vs tors. theta energy: -78.832
Dist. restrs. and SS energy: 4.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 136
Temperature: 1.157143
Total energy: -984.836247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.836247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.960981 (E_RNA)
where:
Base-Base interactions energy: -693.782
where: short stacking energy: -265.816
Base-Backbone interact. energy: -1.335
local terms energy: -293.843878
where:
bonds (distance) C4'-P energy: -62.791
bonds (distance) P-C4' energy: -63.578
flat angles C4'-P-C4' energy: -51.361
flat angles P-C4'-P energy: -50.238
tors. eta vs tors. theta energy: -65.876
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: 6, replica: 1
=====================================
Write number: 136
Temperature: 1.221429
Total energy: -891.906219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.906219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.446991 (E_RNA)
where:
Base-Base interactions energy: -616.338
where: short stacking energy: -260.151
Base-Backbone interact. energy: -1.602
local terms energy: -281.506825
where:
bonds (distance) C4'-P energy: -45.907
bonds (distance) P-C4' energy: -54.919
flat angles C4'-P-C4' energy: -73.090
flat angles P-C4'-P energy: -44.540
tors. eta vs tors. theta energy: -63.051
Dist. restrs. and SS energy: 7.541 (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: 6
=====================================
Write number: 136
Temperature: 1.285714
Total energy: -807.973156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.973156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.453090 (E_RNA)
where:
Base-Base interactions energy: -594.866
where: short stacking energy: -223.219
Base-Backbone interact. energy: -0.760
local terms energy: -226.826683
where:
bonds (distance) C4'-P energy: -45.467
bonds (distance) P-C4' energy: -56.352
flat angles C4'-P-C4' energy: -42.639
flat angles P-C4'-P energy: -37.217
tors. eta vs tors. theta energy: -45.153
Dist. restrs. and SS energy: 14.480 (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: 8
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -732.290237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -732.290237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -756.808640 (E_RNA)
where:
Base-Base interactions energy: -518.715
where: short stacking energy: -211.136
Base-Backbone interact. energy: -1.056
local terms energy: -237.036915
where:
bonds (distance) C4'-P energy: -48.141
bonds (distance) P-C4' energy: -56.193
flat angles C4'-P-C4' energy: -53.921
flat angles P-C4'-P energy: -30.841
tors. eta vs tors. theta energy: -47.941
Dist. restrs. and SS energy: 24.518 (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: 5
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -1142.569044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.569044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.660002 (E_RNA)
where:
Base-Base interactions energy: -801.910
where: short stacking energy: -346.266
Base-Backbone interact. energy: -2.806
local terms energy: -347.944801
where:
bonds (distance) C4'-P energy: -64.968
bonds (distance) P-C4' energy: -62.209
flat angles C4'-P-C4' energy: -74.010
flat angles P-C4'-P energy: -46.045
tors. eta vs tors. theta energy: -100.712
Dist. restrs. and SS energy: 10.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 137
Temperature: 0.964286
Total energy: -1096.955354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.955354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.330791 (E_RNA)
where:
Base-Base interactions energy: -760.676
where: short stacking energy: -327.226
Base-Backbone interact. energy: -2.636
local terms energy: -341.018947
where:
bonds (distance) C4'-P energy: -64.698
bonds (distance) P-C4' energy: -65.205
flat angles C4'-P-C4' energy: -73.647
flat angles P-C4'-P energy: -48.788
tors. eta vs tors. theta energy: -88.681
Dist. restrs. and SS energy: 7.375 (S_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: 137
Temperature: 1.028571
Total energy: -1047.691510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.691510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.305887 (E_RNA)
where:
Base-Base interactions energy: -735.456
where: short stacking energy: -289.632
Base-Backbone interact. energy: -2.080
local terms energy: -314.746397
where:
bonds (distance) C4'-P energy: -61.574
bonds (distance) P-C4' energy: -64.540
flat angles C4'-P-C4' energy: -64.912
flat angles P-C4'-P energy: -44.168
tors. eta vs tors. theta energy: -79.552
Dist. restrs. and SS energy: 3.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 137
Temperature: 1.092857
Total energy: -1025.372289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.372289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.826882 (E_RNA)
where:
Base-Base interactions energy: -738.732
where: short stacking energy: -298.324
Base-Backbone interact. energy: -1.452
local terms energy: -290.642728
where:
bonds (distance) C4'-P energy: -53.795
bonds (distance) P-C4' energy: -63.311
flat angles C4'-P-C4' energy: -63.410
flat angles P-C4'-P energy: -33.161
tors. eta vs tors. theta energy: -76.966
Dist. restrs. and SS energy: 5.455 (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: 7
=====================================
Write number: 137
Temperature: 1.157143
Total energy: -974.539512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.539512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.457285 (E_RNA)
where:
Base-Base interactions energy: -690.814
where: short stacking energy: -287.829
Base-Backbone interact. energy: 1.224
local terms energy: -290.867011
where:
bonds (distance) C4'-P energy: -57.612
bonds (distance) P-C4' energy: -47.361
flat angles C4'-P-C4' energy: -61.918
flat angles P-C4'-P energy: -50.411
tors. eta vs tors. theta energy: -73.565
Dist. restrs. and SS energy: 5.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 137
Temperature: 1.221429
Total energy: -886.524644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.524644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.002827 (E_RNA)
where:
Base-Base interactions energy: -630.483
where: short stacking energy: -237.153
Base-Backbone interact. energy: 2.623
local terms energy: -265.143601
where:
bonds (distance) C4'-P energy: -56.388
bonds (distance) P-C4' energy: -57.781
flat angles C4'-P-C4' energy: -55.560
flat angles P-C4'-P energy: -33.989
tors. eta vs tors. theta energy: -61.425
Dist. restrs. and SS energy: 6.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 137
Temperature: 1.285714
Total energy: -832.199296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.199296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.517371 (E_RNA)
where:
Base-Base interactions energy: -579.419
where: short stacking energy: -215.186
Base-Backbone interact. energy: -0.567
local terms energy: -259.531673
where:
bonds (distance) C4'-P energy: -55.419
bonds (distance) P-C4' energy: -57.855
flat angles C4'-P-C4' energy: -47.721
flat angles P-C4'-P energy: -37.380
tors. eta vs tors. theta energy: -61.158
Dist. restrs. and SS energy: 7.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -751.668964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.668964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.264155 (E_RNA)
where:
Base-Base interactions energy: -536.728
where: short stacking energy: -221.318
Base-Backbone interact. energy: 0.472
local terms energy: -229.008500
where:
bonds (distance) C4'-P energy: -47.853
bonds (distance) P-C4' energy: -68.618
flat angles C4'-P-C4' energy: -38.710
flat angles P-C4'-P energy: -28.893
tors. eta vs tors. theta energy: -44.934
Dist. restrs. and SS energy: 13.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -1151.021969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.021969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.581844 (E_RNA)
where:
Base-Base interactions energy: -805.946
where: short stacking energy: -346.476
Base-Backbone interact. energy: -1.844
local terms energy: -351.791173
where:
bonds (distance) C4'-P energy: -74.043
bonds (distance) P-C4' energy: -63.814
flat angles C4'-P-C4' energy: -72.987
flat angles P-C4'-P energy: -42.361
tors. eta vs tors. theta energy: -98.586
Dist. restrs. and SS energy: 8.560 (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: 2
=====================================
Write number: 138
Temperature: 0.964286
Total energy: -1093.162760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.162760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.362388 (E_RNA)
where:
Base-Base interactions energy: -773.602
where: short stacking energy: -313.436
Base-Backbone interact. energy: -1.441
local terms energy: -324.318614
where:
bonds (distance) C4'-P energy: -66.437
bonds (distance) P-C4' energy: -61.785
flat angles C4'-P-C4' energy: -69.766
flat angles P-C4'-P energy: -44.380
tors. eta vs tors. theta energy: -81.951
Dist. restrs. and SS energy: 6.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 138
Temperature: 1.028571
Total energy: -1080.822827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.822827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.297936 (E_RNA)
where:
Base-Base interactions energy: -753.690
where: short stacking energy: -318.766
Base-Backbone interact. energy: -1.359
local terms energy: -329.248782
where:
bonds (distance) C4'-P energy: -54.127
bonds (distance) P-C4' energy: -64.302
flat angles C4'-P-C4' energy: -74.731
flat angles P-C4'-P energy: -47.358
tors. eta vs tors. theta energy: -88.731
Dist. restrs. and SS energy: 3.475 (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: 4
=====================================
Write number: 138
Temperature: 1.092857
Total energy: -1036.031064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.031064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.517166 (E_RNA)
where:
Base-Base interactions energy: -732.057
where: short stacking energy: -306.897
Base-Backbone interact. energy: -0.449
local terms energy: -309.010559
where:
bonds (distance) C4'-P energy: -62.265
bonds (distance) P-C4' energy: -57.514
flat angles C4'-P-C4' energy: -67.413
flat angles P-C4'-P energy: -48.467
tors. eta vs tors. theta energy: -73.351
Dist. restrs. and SS energy: 5.486 (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: 7
=====================================
Write number: 138
Temperature: 1.157143
Total energy: -989.921865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.921865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.009763 (E_RNA)
where:
Base-Base interactions energy: -686.058
where: short stacking energy: -285.220
Base-Backbone interact. energy: -0.605
local terms energy: -307.346350
where:
bonds (distance) C4'-P energy: -46.788
bonds (distance) P-C4' energy: -68.067
flat angles C4'-P-C4' energy: -71.328
flat angles P-C4'-P energy: -43.300
tors. eta vs tors. theta energy: -77.864
Dist. restrs. and SS energy: 4.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 138
Temperature: 1.221429
Total energy: -843.522541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.522541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.136363 (E_RNA)
where:
Base-Base interactions energy: -597.818
where: short stacking energy: -230.700
Base-Backbone interact. energy: -0.742
local terms energy: -252.577049
where:
bonds (distance) C4'-P energy: -47.358
bonds (distance) P-C4' energy: -62.529
flat angles C4'-P-C4' energy: -52.192
flat angles P-C4'-P energy: -30.865
tors. eta vs tors. theta energy: -59.632
Dist. restrs. and SS energy: 7.614 (S_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: 1.285714
Total energy: -854.597455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.597455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.373474 (E_RNA)
where:
Base-Base interactions energy: -591.262
where: short stacking energy: -231.671
Base-Backbone interact. energy: -0.591
local terms energy: -277.520018
where:
bonds (distance) C4'-P energy: -57.540
bonds (distance) P-C4' energy: -57.187
flat angles C4'-P-C4' energy: -71.316
flat angles P-C4'-P energy: -36.661
tors. eta vs tors. theta energy: -54.817
Dist. restrs. and SS energy: 14.776 (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: 8
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -773.861971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.861971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.267085 (E_RNA)
where:
Base-Base interactions energy: -555.545
where: short stacking energy: -215.349
Base-Backbone interact. energy: -0.872
local terms energy: -232.849406
where:
bonds (distance) C4'-P energy: -50.594
bonds (distance) P-C4' energy: -55.281
flat angles C4'-P-C4' energy: -60.639
flat angles P-C4'-P energy: -28.367
tors. eta vs tors. theta energy: -37.968
Dist. restrs. and SS energy: 15.405 (S_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: 139
Temperature: 0.900000
Total energy: -1141.252950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.252950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.735788 (E_RNA)
where:
Base-Base interactions energy: -798.728
where: short stacking energy: -339.640
Base-Backbone interact. energy: -1.334
local terms energy: -350.673858
where:
bonds (distance) C4'-P energy: -62.691
bonds (distance) P-C4' energy: -63.835
flat angles C4'-P-C4' energy: -75.981
flat angles P-C4'-P energy: -49.610
tors. eta vs tors. theta energy: -98.557
Dist. restrs. and SS energy: 9.483 (S_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: 139
Temperature: 0.964286
Total energy: -1105.676951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.676951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.824247 (E_RNA)
where:
Base-Base interactions energy: -777.541
where: short stacking energy: -334.421
Base-Backbone interact. energy: -0.352
local terms energy: -333.931618
where:
bonds (distance) C4'-P energy: -64.415
bonds (distance) P-C4' energy: -54.371
flat angles C4'-P-C4' energy: -80.322
flat angles P-C4'-P energy: -47.906
tors. eta vs tors. theta energy: -86.918
Dist. restrs. and SS energy: 6.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 139
Temperature: 1.028571
Total energy: -1052.290184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.290184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.614304 (E_RNA)
where:
Base-Base interactions energy: -732.282
where: short stacking energy: -306.062
Base-Backbone interact. energy: -0.419
local terms energy: -323.438242
where:
bonds (distance) C4'-P energy: -69.982
bonds (distance) P-C4' energy: -65.152
flat angles C4'-P-C4' energy: -68.895
flat angles P-C4'-P energy: -39.813
tors. eta vs tors. theta energy: -79.596
Dist. restrs. and SS energy: 3.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 139
Temperature: 1.092857
Total energy: -1026.912676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.912676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.706981 (E_RNA)
where:
Base-Base interactions energy: -723.617
where: short stacking energy: -298.393
Base-Backbone interact. energy: -0.823
local terms energy: -314.267281
where:
bonds (distance) C4'-P energy: -54.504
bonds (distance) P-C4' energy: -62.773
flat angles C4'-P-C4' energy: -65.003
flat angles P-C4'-P energy: -50.346
tors. eta vs tors. theta energy: -81.642
Dist. restrs. and SS energy: 11.794 (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: 7
=====================================
Write number: 139
Temperature: 1.157143
Total energy: -975.740672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.740672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.694118 (E_RNA)
where:
Base-Base interactions energy: -701.320
where: short stacking energy: -291.264
Base-Backbone interact. energy: -0.923
local terms energy: -279.450686
where:
bonds (distance) C4'-P energy: -46.513
bonds (distance) P-C4' energy: -55.677
flat angles C4'-P-C4' energy: -60.922
flat angles P-C4'-P energy: -39.988
tors. eta vs tors. theta energy: -76.350
Dist. restrs. and SS energy: 5.953 (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: 1
=====================================
Write number: 139
Temperature: 1.221429
Total energy: -859.789018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.789018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.916004 (E_RNA)
where:
Base-Base interactions energy: -608.011
where: short stacking energy: -234.804
Base-Backbone interact. energy: 0.281
local terms energy: -263.186040
where:
bonds (distance) C4'-P energy: -61.096
bonds (distance) P-C4' energy: -51.111
flat angles C4'-P-C4' energy: -54.063
flat angles P-C4'-P energy: -46.256
tors. eta vs tors. theta energy: -50.660
Dist. restrs. and SS energy: 11.127 (S_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: 139
Temperature: 1.285714
Total energy: -818.218098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.218098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.524379 (E_RNA)
where:
Base-Base interactions energy: -579.260
where: short stacking energy: -235.674
Base-Backbone interact. energy: -1.818
local terms energy: -251.445691
where:
bonds (distance) C4'-P energy: -54.422
bonds (distance) P-C4' energy: -60.886
flat angles C4'-P-C4' energy: -51.376
flat angles P-C4'-P energy: -29.074
tors. eta vs tors. theta energy: -55.687
Dist. restrs. and SS energy: 14.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -734.915237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.915237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -752.214872 (E_RNA)
where:
Base-Base interactions energy: -513.862
where: short stacking energy: -201.760
Base-Backbone interact. energy: 0.236
local terms energy: -238.588411
where:
bonds (distance) C4'-P energy: -51.249
bonds (distance) P-C4' energy: -59.866
flat angles C4'-P-C4' energy: -45.084
flat angles P-C4'-P energy: -31.214
tors. eta vs tors. theta energy: -51.176
Dist. restrs. and SS energy: 17.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -1139.595460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.595460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.738232 (E_RNA)
where:
Base-Base interactions energy: -790.309
where: short stacking energy: -320.534
Base-Backbone interact. energy: -1.076
local terms energy: -353.353060
where:
bonds (distance) C4'-P energy: -63.676
bonds (distance) P-C4' energy: -75.066
flat angles C4'-P-C4' energy: -79.880
flat angles P-C4'-P energy: -47.746
tors. eta vs tors. theta energy: -86.985
Dist. restrs. and SS energy: 5.143 (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: 5
=====================================
Write number: 140
Temperature: 0.964286
Total energy: -1128.413759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.413759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.523507 (E_RNA)
where:
Base-Base interactions energy: -781.262
where: short stacking energy: -352.197
Base-Backbone interact. energy: -1.215
local terms energy: -360.046664
where:
bonds (distance) C4'-P energy: -64.287
bonds (distance) P-C4' energy: -67.722
flat angles C4'-P-C4' energy: -77.914
flat angles P-C4'-P energy: -54.547
tors. eta vs tors. theta energy: -95.577
Dist. restrs. and SS energy: 14.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 140
Temperature: 1.028571
Total energy: -1045.231118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.231118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.684023 (E_RNA)
where:
Base-Base interactions energy: -741.749
where: short stacking energy: -308.058
Base-Backbone interact. energy: -1.453
local terms energy: -307.482335
where:
bonds (distance) C4'-P energy: -58.991
bonds (distance) P-C4' energy: -63.103
flat angles C4'-P-C4' energy: -52.700
flat angles P-C4'-P energy: -46.461
tors. eta vs tors. theta energy: -86.227
Dist. restrs. and SS energy: 5.453 (S_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: 140
Temperature: 1.092857
Total energy: -1019.575463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.575463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.800617 (E_RNA)
where:
Base-Base interactions energy: -711.243
where: short stacking energy: -300.673
Base-Backbone interact. energy: -1.232
local terms energy: -310.325576
where:
bonds (distance) C4'-P energy: -53.129
bonds (distance) P-C4' energy: -58.244
flat angles C4'-P-C4' energy: -75.928
flat angles P-C4'-P energy: -49.838
tors. eta vs tors. theta energy: -73.187
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: 5, replica: 7
=====================================
Write number: 140
Temperature: 1.157143
Total energy: -993.588655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.588655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.398580 (E_RNA)
where:
Base-Base interactions energy: -718.956
where: short stacking energy: -289.905
Base-Backbone interact. energy: -0.090
local terms energy: -277.352879
where:
bonds (distance) C4'-P energy: -60.073
bonds (distance) P-C4' energy: -45.113
flat angles C4'-P-C4' energy: -56.581
flat angles P-C4'-P energy: -47.209
tors. eta vs tors. theta energy: -68.377
Dist. restrs. and SS energy: 2.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 140
Temperature: 1.221429
Total energy: -879.596838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.596838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.053013 (E_RNA)
where:
Base-Base interactions energy: -631.994
where: short stacking energy: -252.318
Base-Backbone interact. energy: -1.862
local terms energy: -259.196924
where:
bonds (distance) C4'-P energy: -39.821
bonds (distance) P-C4' energy: -57.499
flat angles C4'-P-C4' energy: -62.731
flat angles P-C4'-P energy: -34.936
tors. eta vs tors. theta energy: -64.210
Dist. restrs. and SS energy: 13.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 140
Temperature: 1.285714
Total energy: -834.115259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.115259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.454451 (E_RNA)
where:
Base-Base interactions energy: -593.744
where: short stacking energy: -226.454
Base-Backbone interact. energy: 2.592
local terms energy: -256.302804
where:
bonds (distance) C4'-P energy: -53.140
bonds (distance) P-C4' energy: -51.385
flat angles C4'-P-C4' energy: -55.626
flat angles P-C4'-P energy: -38.971
tors. eta vs tors. theta energy: -57.180
Dist. restrs. and SS energy: 13.339 (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: 8
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -744.347887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -744.347887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -755.945374 (E_RNA)
where:
Base-Base interactions energy: -547.349
where: short stacking energy: -201.548
Base-Backbone interact. energy: -0.515
local terms energy: -208.081058
where:
bonds (distance) C4'-P energy: -39.334
bonds (distance) P-C4' energy: -45.141
flat angles C4'-P-C4' energy: -41.594
flat angles P-C4'-P energy: -32.586
tors. eta vs tors. theta energy: -49.426
Dist. restrs. and SS energy: 11.597 (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: 2
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -1148.665857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.665857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.008579 (E_RNA)
where:
Base-Base interactions energy: -807.970
where: short stacking energy: -340.719
Base-Backbone interact. energy: -3.318
local terms energy: -342.719865
where:
bonds (distance) C4'-P energy: -64.219
bonds (distance) P-C4' energy: -72.488
flat angles C4'-P-C4' energy: -76.624
flat angles P-C4'-P energy: -46.786
tors. eta vs tors. theta energy: -82.602
Dist. restrs. and SS energy: 5.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 141
Temperature: 0.964286
Total energy: -1121.476297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.476297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.024116 (E_RNA)
where:
Base-Base interactions energy: -769.957
where: short stacking energy: -334.698
Base-Backbone interact. energy: -0.254
local terms energy: -364.813566
where:
bonds (distance) C4'-P energy: -63.593
bonds (distance) P-C4' energy: -72.693
flat angles C4'-P-C4' energy: -79.399
flat angles P-C4'-P energy: -45.514
tors. eta vs tors. theta energy: -103.614
Dist. restrs. and SS energy: 13.548 (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: 4
=====================================
Write number: 141
Temperature: 1.028571
Total energy: -1034.830790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.830790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.992559 (E_RNA)
where:
Base-Base interactions energy: -728.415
where: short stacking energy: -282.735
Base-Backbone interact. energy: -0.252
local terms energy: -315.325248
where:
bonds (distance) C4'-P energy: -61.225
bonds (distance) P-C4' energy: -66.792
flat angles C4'-P-C4' energy: -70.254
flat angles P-C4'-P energy: -46.137
tors. eta vs tors. theta energy: -70.917
Dist. restrs. and SS energy: 9.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 141
Temperature: 1.092857
Total energy: -1026.094465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.094465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.427083 (E_RNA)
where:
Base-Base interactions energy: -734.534
where: short stacking energy: -284.659
Base-Backbone interact. energy: -1.315
local terms energy: -292.577808
where:
bonds (distance) C4'-P energy: -51.191
bonds (distance) P-C4' energy: -65.472
flat angles C4'-P-C4' energy: -60.237
flat angles P-C4'-P energy: -35.452
tors. eta vs tors. theta energy: -80.226
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: 5, replica: 3
=====================================
Write number: 141
Temperature: 1.157143
Total energy: -1001.238074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.238074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.137630 (E_RNA)
where:
Base-Base interactions energy: -716.770
where: short stacking energy: -289.518
Base-Backbone interact. energy: -0.500
local terms energy: -285.867251
where:
bonds (distance) C4'-P energy: -52.049
bonds (distance) P-C4' energy: -55.392
flat angles C4'-P-C4' energy: -59.977
flat angles P-C4'-P energy: -43.144
tors. eta vs tors. theta energy: -75.306
Dist. restrs. and SS energy: 1.900 (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: 6
=====================================
Write number: 141
Temperature: 1.221429
Total energy: -878.121256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.121256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.829487 (E_RNA)
where:
Base-Base interactions energy: -617.923
where: short stacking energy: -219.833
Base-Backbone interact. energy: -0.901
local terms energy: -266.005053
where:
bonds (distance) C4'-P energy: -52.261
bonds (distance) P-C4' energy: -57.749
flat angles C4'-P-C4' energy: -57.364
flat angles P-C4'-P energy: -39.109
tors. eta vs tors. theta energy: -59.522
Dist. restrs. and SS energy: 6.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 141
Temperature: 1.285714
Total energy: -850.363486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.363486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.992784 (E_RNA)
where:
Base-Base interactions energy: -588.698
where: short stacking energy: -226.859
Base-Backbone interact. energy: 3.992
local terms energy: -277.286689
where:
bonds (distance) C4'-P energy: -62.141
bonds (distance) P-C4' energy: -61.118
flat angles C4'-P-C4' energy: -56.730
flat angles P-C4'-P energy: -38.696
tors. eta vs tors. theta energy: -58.602
Dist. restrs. and SS energy: 11.629 (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: 8
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -693.031764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -693.031764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -711.612380 (E_RNA)
where:
Base-Base interactions energy: -508.511
where: short stacking energy: -204.339
Base-Backbone interact. energy: -1.394
local terms energy: -201.707617
where:
bonds (distance) C4'-P energy: -39.445
bonds (distance) P-C4' energy: -61.485
flat angles C4'-P-C4' energy: -37.515
flat angles P-C4'-P energy: -16.845
tors. eta vs tors. theta energy: -46.418
Dist. restrs. and SS energy: 18.581 (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: 2
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -1134.114136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.114136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.439746 (E_RNA)
where:
Base-Base interactions energy: -806.457
where: short stacking energy: -337.483
Base-Backbone interact. energy: -1.635
local terms energy: -332.348071
where:
bonds (distance) C4'-P energy: -53.694
bonds (distance) P-C4' energy: -64.525
flat angles C4'-P-C4' energy: -70.491
flat angles P-C4'-P energy: -58.403
tors. eta vs tors. theta energy: -85.236
Dist. restrs. and SS energy: 6.326 (S_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: 142
Temperature: 0.964286
Total energy: -1115.613729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.613729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.314630 (E_RNA)
where:
Base-Base interactions energy: -783.027
where: short stacking energy: -352.119
Base-Backbone interact. energy: -1.830
local terms energy: -344.457684
where:
bonds (distance) C4'-P energy: -61.324
bonds (distance) P-C4' energy: -58.378
flat angles C4'-P-C4' energy: -77.342
flat angles P-C4'-P energy: -45.249
tors. eta vs tors. theta energy: -102.165
Dist. restrs. and SS energy: 13.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 142
Temperature: 1.028571
Total energy: -1066.596154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.596154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.083428 (E_RNA)
where:
Base-Base interactions energy: -744.984
where: short stacking energy: -317.506
Base-Backbone interact. energy: -0.971
local terms energy: -330.128183
where:
bonds (distance) C4'-P energy: -74.197
bonds (distance) P-C4' energy: -69.739
flat angles C4'-P-C4' energy: -56.018
flat angles P-C4'-P energy: -46.499
tors. eta vs tors. theta energy: -83.674
Dist. restrs. and SS energy: 9.487 (S_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: 142
Temperature: 1.092857
Total energy: -1031.891176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.891176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.227673 (E_RNA)
where:
Base-Base interactions energy: -724.070
where: short stacking energy: -298.547
Base-Backbone interact. energy: 0.358
local terms energy: -315.516164
where:
bonds (distance) C4'-P energy: -53.082
bonds (distance) P-C4' energy: -70.351
flat angles C4'-P-C4' energy: -60.752
flat angles P-C4'-P energy: -54.919
tors. eta vs tors. theta energy: -76.413
Dist. restrs. and SS energy: 7.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 142
Temperature: 1.157143
Total energy: -1003.931122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.931122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.442814 (E_RNA)
where:
Base-Base interactions energy: -716.475
where: short stacking energy: -283.607
Base-Backbone interact. energy: 1.921
local terms energy: -292.029096
where:
bonds (distance) C4'-P energy: -59.000
bonds (distance) P-C4' energy: -57.643
flat angles C4'-P-C4' energy: -57.733
flat angles P-C4'-P energy: -39.399
tors. eta vs tors. theta energy: -78.254
Dist. restrs. and SS energy: 2.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 142
Temperature: 1.221429
Total energy: -873.988736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.988736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.626276 (E_RNA)
where:
Base-Base interactions energy: -634.895
where: short stacking energy: -238.822
Base-Backbone interact. energy: -2.576
local terms energy: -250.155669
where:
bonds (distance) C4'-P energy: -52.751
bonds (distance) P-C4' energy: -55.880
flat angles C4'-P-C4' energy: -52.563
flat angles P-C4'-P energy: -34.253
tors. eta vs tors. theta energy: -54.709
Dist. restrs. and SS energy: 13.638 (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: 142
Temperature: 1.285714
Total energy: -866.031883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -866.031883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.802464 (E_RNA)
where:
Base-Base interactions energy: -608.724
where: short stacking energy: -255.343
Base-Backbone interact. energy: 4.045
local terms energy: -274.123500
where:
bonds (distance) C4'-P energy: -48.944
bonds (distance) P-C4' energy: -56.715
flat angles C4'-P-C4' energy: -68.786
flat angles P-C4'-P energy: -32.181
tors. eta vs tors. theta energy: -67.498
Dist. restrs. and SS energy: 12.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -695.111869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -695.111869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -725.518882 (E_RNA)
where:
Base-Base interactions energy: -507.620
where: short stacking energy: -215.121
Base-Backbone interact. energy: -1.571
local terms energy: -216.327938
where:
bonds (distance) C4'-P energy: -44.816
bonds (distance) P-C4' energy: -60.050
flat angles C4'-P-C4' energy: -42.491
flat angles P-C4'-P energy: -25.082
tors. eta vs tors. theta energy: -43.889
Dist. restrs. and SS energy: 30.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -1159.498404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.498404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.123319 (E_RNA)
where:
Base-Base interactions energy: -815.173
where: short stacking energy: -332.424
Base-Backbone interact. energy: 1.864
local terms energy: -350.815116
where:
bonds (distance) C4'-P energy: -69.107
bonds (distance) P-C4' energy: -66.733
flat angles C4'-P-C4' energy: -74.513
flat angles P-C4'-P energy: -45.736
tors. eta vs tors. theta energy: -94.725
Dist. restrs. and SS energy: 4.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 143
Temperature: 0.964286
Total energy: -1110.199473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.199473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.248087 (E_RNA)
where:
Base-Base interactions energy: -772.773
where: short stacking energy: -326.768
Base-Backbone interact. energy: -1.287
local terms energy: -343.187925
where:
bonds (distance) C4'-P energy: -63.655
bonds (distance) P-C4' energy: -70.745
flat angles C4'-P-C4' energy: -69.644
flat angles P-C4'-P energy: -47.741
tors. eta vs tors. theta energy: -91.403
Dist. restrs. and SS energy: 7.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 143
Temperature: 1.028571
Total energy: -1075.446903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.446903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.005300 (E_RNA)
where:
Base-Base interactions energy: -757.591
where: short stacking energy: -318.697
Base-Backbone interact. energy: 2.637
local terms energy: -328.050917
where:
bonds (distance) C4'-P energy: -68.989
bonds (distance) P-C4' energy: -70.975
flat angles C4'-P-C4' energy: -59.513
flat angles P-C4'-P energy: -37.200
tors. eta vs tors. theta energy: -91.374
Dist. restrs. and SS energy: 7.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 143
Temperature: 1.092857
Total energy: -1039.573489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.573489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.913770 (E_RNA)
where:
Base-Base interactions energy: -742.117
where: short stacking energy: -309.610
Base-Backbone interact. energy: -1.488
local terms energy: -298.311085
where:
bonds (distance) C4'-P energy: -51.074
bonds (distance) P-C4' energy: -55.872
flat angles C4'-P-C4' energy: -70.964
flat angles P-C4'-P energy: -46.298
tors. eta vs tors. theta energy: -74.102
Dist. restrs. and SS energy: 2.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 143
Temperature: 1.157143
Total energy: -1010.615452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.615452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.836086 (E_RNA)
where:
Base-Base interactions energy: -725.833
where: short stacking energy: -296.796
Base-Backbone interact. energy: 1.000
local terms energy: -288.003208
where:
bonds (distance) C4'-P energy: -62.925
bonds (distance) P-C4' energy: -51.868
flat angles C4'-P-C4' energy: -51.377
flat angles P-C4'-P energy: -38.023
tors. eta vs tors. theta energy: -83.811
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: 6, replica: 6
=====================================
Write number: 143
Temperature: 1.221429
Total energy: -892.472429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.472429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.092428 (E_RNA)
where:
Base-Base interactions energy: -642.429
where: short stacking energy: -256.683
Base-Backbone interact. energy: -0.818
local terms energy: -264.845590
where:
bonds (distance) C4'-P energy: -52.455
bonds (distance) P-C4' energy: -62.287
flat angles C4'-P-C4' energy: -57.234
flat angles P-C4'-P energy: -25.187
tors. eta vs tors. theta energy: -67.682
Dist. restrs. and SS energy: 15.620 (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: 1
=====================================
Write number: 143
Temperature: 1.285714
Total energy: -849.729893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -849.729893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.713430 (E_RNA)
where:
Base-Base interactions energy: -600.352
where: short stacking energy: -237.014
Base-Backbone interact. energy: 3.269
local terms energy: -263.630662
where:
bonds (distance) C4'-P energy: -48.874
bonds (distance) P-C4' energy: -61.666
flat angles C4'-P-C4' energy: -63.252
flat angles P-C4'-P energy: -30.290
tors. eta vs tors. theta energy: -59.549
Dist. restrs. and SS energy: 10.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -731.211520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -731.211520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.608727 (E_RNA)
where:
Base-Base interactions energy: -500.181
where: short stacking energy: -201.079
Base-Backbone interact. energy: -1.871
local terms energy: -248.556279
where:
bonds (distance) C4'-P energy: -50.605
bonds (distance) P-C4' energy: -46.542
flat angles C4'-P-C4' energy: -63.450
flat angles P-C4'-P energy: -32.857
tors. eta vs tors. theta energy: -55.102
Dist. restrs. and SS energy: 19.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -1152.275722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.275722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.044899 (E_RNA)
where:
Base-Base interactions energy: -825.906
where: short stacking energy: -329.986
Base-Backbone interact. energy: 4.731
local terms energy: -335.869878
where:
bonds (distance) C4'-P energy: -66.273
bonds (distance) P-C4' energy: -65.746
flat angles C4'-P-C4' energy: -68.026
flat angles P-C4'-P energy: -47.054
tors. eta vs tors. theta energy: -88.771
Dist. restrs. and SS energy: 4.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 144
Temperature: 0.964286
Total energy: -1095.278365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.278365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.660688 (E_RNA)
where:
Base-Base interactions energy: -758.128
where: short stacking energy: -325.710
Base-Backbone interact. energy: -1.036
local terms energy: -340.496973
where:
bonds (distance) C4'-P energy: -58.928
bonds (distance) P-C4' energy: -68.367
flat angles C4'-P-C4' energy: -72.139
flat angles P-C4'-P energy: -50.070
tors. eta vs tors. theta energy: -90.993
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: 3, replica: 4
=====================================
Write number: 144
Temperature: 1.028571
Total energy: -1072.798101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.798101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.933047 (E_RNA)
where:
Base-Base interactions energy: -739.115
where: short stacking energy: -306.668
Base-Backbone interact. energy: 0.552
local terms energy: -340.370217
where:
bonds (distance) C4'-P energy: -66.172
bonds (distance) P-C4' energy: -73.510
flat angles C4'-P-C4' energy: -70.502
flat angles P-C4'-P energy: -48.394
tors. eta vs tors. theta energy: -81.792
Dist. restrs. and SS energy: 6.135 (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: 3
=====================================
Write number: 144
Temperature: 1.092857
Total energy: -1012.677856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.677856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.276411 (E_RNA)
where:
Base-Base interactions energy: -721.534
where: short stacking energy: -295.270
Base-Backbone interact. energy: -0.380
local terms energy: -294.082178
where:
bonds (distance) C4'-P energy: -67.483
bonds (distance) P-C4' energy: -44.875
flat angles C4'-P-C4' energy: -65.395
flat angles P-C4'-P energy: -43.765
tors. eta vs tors. theta energy: -72.564
Dist. restrs. and SS energy: 2.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 144
Temperature: 1.157143
Total energy: -1021.189331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.189331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.430124 (E_RNA)
where:
Base-Base interactions energy: -736.115
where: short stacking energy: -300.562
Base-Backbone interact. energy: 2.677
local terms energy: -291.991661
where:
bonds (distance) C4'-P energy: -51.779
bonds (distance) P-C4' energy: -58.322
flat angles C4'-P-C4' energy: -63.870
flat angles P-C4'-P energy: -36.487
tors. eta vs tors. theta energy: -81.532
Dist. restrs. and SS energy: 4.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 144
Temperature: 1.221429
Total energy: -852.315837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.315837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -863.827827 (E_RNA)
where:
Base-Base interactions energy: -604.555
where: short stacking energy: -227.652
Base-Backbone interact. energy: -0.778
local terms energy: -258.494449
where:
bonds (distance) C4'-P energy: -46.408
bonds (distance) P-C4' energy: -63.798
flat angles C4'-P-C4' energy: -58.466
flat angles P-C4'-P energy: -32.180
tors. eta vs tors. theta energy: -57.642
Dist. restrs. and SS energy: 11.512 (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: 1
=====================================
Write number: 144
Temperature: 1.285714
Total energy: -830.911556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.911556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.610845 (E_RNA)
where:
Base-Base interactions energy: -581.093
where: short stacking energy: -230.977
Base-Backbone interact. energy: -0.680
local terms energy: -258.837832
where:
bonds (distance) C4'-P energy: -64.065
bonds (distance) P-C4' energy: -49.562
flat angles C4'-P-C4' energy: -61.027
flat angles P-C4'-P energy: -27.973
tors. eta vs tors. theta energy: -56.210
Dist. restrs. and SS energy: 9.699 (S_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: 144
Temperature: 1.350000
Total energy: -746.120119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.120119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.819586 (E_RNA)
where:
Base-Base interactions energy: -532.360
where: short stacking energy: -199.764
Base-Backbone interact. energy: -0.018
local terms energy: -230.440973
where:
bonds (distance) C4'-P energy: -48.308
bonds (distance) P-C4' energy: -52.855
flat angles C4'-P-C4' energy: -56.243
flat angles P-C4'-P energy: -30.493
tors. eta vs tors. theta energy: -42.542
Dist. restrs. and SS energy: 16.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -1150.207211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.207211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.672654 (E_RNA)
where:
Base-Base interactions energy: -812.417
where: short stacking energy: -324.221
Base-Backbone interact. energy: -1.101
local terms energy: -340.154641
where:
bonds (distance) C4'-P energy: -69.876
bonds (distance) P-C4' energy: -64.536
flat angles C4'-P-C4' energy: -75.606
flat angles P-C4'-P energy: -45.477
tors. eta vs tors. theta energy: -84.658
Dist. restrs. and SS energy: 3.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 145
Temperature: 0.964286
Total energy: -1130.386671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.386671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.165592 (E_RNA)
where:
Base-Base interactions energy: -777.968
where: short stacking energy: -324.431
Base-Backbone interact. energy: -0.522
local terms energy: -357.676438
where:
bonds (distance) C4'-P energy: -69.396
bonds (distance) P-C4' energy: -70.660
flat angles C4'-P-C4' energy: -74.017
flat angles P-C4'-P energy: -45.851
tors. eta vs tors. theta energy: -97.753
Dist. restrs. and SS energy: 5.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 145
Temperature: 1.028571
Total energy: -1078.186734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.186734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.852580 (E_RNA)
where:
Base-Base interactions energy: -750.018
where: short stacking energy: -303.161
Base-Backbone interact. energy: -0.025
local terms energy: -331.810116
where:
bonds (distance) C4'-P energy: -63.685
bonds (distance) P-C4' energy: -63.219
flat angles C4'-P-C4' energy: -68.676
flat angles P-C4'-P energy: -49.208
tors. eta vs tors. theta energy: -87.022
Dist. restrs. and SS energy: 3.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 145
Temperature: 1.092857
Total energy: -1025.020712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.020712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.037391 (E_RNA)
where:
Base-Base interactions energy: -736.417
where: short stacking energy: -293.914
Base-Backbone interact. energy: -0.942
local terms energy: -293.678288
where:
bonds (distance) C4'-P energy: -51.503
bonds (distance) P-C4' energy: -63.541
flat angles C4'-P-C4' energy: -59.352
flat angles P-C4'-P energy: -47.658
tors. eta vs tors. theta energy: -71.623
Dist. restrs. and SS energy: 6.017 (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: 3
=====================================
Write number: 145
Temperature: 1.157143
Total energy: -985.589658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.589658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.202664 (E_RNA)
where:
Base-Base interactions energy: -722.893
where: short stacking energy: -300.868
Base-Backbone interact. energy: -0.261
local terms energy: -265.048972
where:
bonds (distance) C4'-P energy: -49.922
bonds (distance) P-C4' energy: -48.356
flat angles C4'-P-C4' energy: -60.388
flat angles P-C4'-P energy: -28.993
tors. eta vs tors. theta energy: -77.390
Dist. restrs. and SS energy: 2.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 145
Temperature: 1.221429
Total energy: -873.556955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.556955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.913822 (E_RNA)
where:
Base-Base interactions energy: -621.692
where: short stacking energy: -242.325
Base-Backbone interact. energy: -0.171
local terms energy: -267.051073
where:
bonds (distance) C4'-P energy: -64.307
bonds (distance) P-C4' energy: -52.720
flat angles C4'-P-C4' energy: -61.982
flat angles P-C4'-P energy: -36.991
tors. eta vs tors. theta energy: -51.051
Dist. restrs. and SS energy: 15.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 145
Temperature: 1.285714
Total energy: -806.506661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.506661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.414312 (E_RNA)
where:
Base-Base interactions energy: -588.062
where: short stacking energy: -219.932
Base-Backbone interact. energy: -0.338
local terms energy: -238.014691
where:
bonds (distance) C4'-P energy: -60.345
bonds (distance) P-C4' energy: -47.146
flat angles C4'-P-C4' energy: -52.242
flat angles P-C4'-P energy: -36.389
tors. eta vs tors. theta energy: -41.894
Dist. restrs. and SS energy: 19.908 (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: 8
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -729.707302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.707302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.035792 (E_RNA)
where:
Base-Base interactions energy: -510.326
where: short stacking energy: -201.937
Base-Backbone interact. energy: -0.702
local terms energy: -240.008107
where:
bonds (distance) C4'-P energy: -40.987
bonds (distance) P-C4' energy: -54.808
flat angles C4'-P-C4' energy: -63.221
flat angles P-C4'-P energy: -31.871
tors. eta vs tors. theta energy: -49.120
Dist. restrs. and SS energy: 21.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -1169.142325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.142325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.484632 (E_RNA)
where:
Base-Base interactions energy: -820.472
where: short stacking energy: -348.764
Base-Backbone interact. energy: 1.027
local terms energy: -354.039183
where:
bonds (distance) C4'-P energy: -65.778
bonds (distance) P-C4' energy: -73.176
flat angles C4'-P-C4' energy: -83.035
flat angles P-C4'-P energy: -42.547
tors. eta vs tors. theta energy: -89.503
Dist. restrs. and SS energy: 4.342 (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: 146
Temperature: 0.964286
Total energy: -1119.016645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.016645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.705637 (E_RNA)
where:
Base-Base interactions energy: -783.185
where: short stacking energy: -331.839
Base-Backbone interact. energy: -0.945
local terms energy: -342.575546
where:
bonds (distance) C4'-P energy: -63.496
bonds (distance) P-C4' energy: -62.427
flat angles C4'-P-C4' energy: -77.645
flat angles P-C4'-P energy: -47.212
tors. eta vs tors. theta energy: -91.796
Dist. restrs. and SS energy: 7.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 146
Temperature: 1.028571
Total energy: -1070.163288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.163288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.225639 (E_RNA)
where:
Base-Base interactions energy: -762.634
where: short stacking energy: -316.854
Base-Backbone interact. energy: -0.114
local terms energy: -310.478134
where:
bonds (distance) C4'-P energy: -58.995
bonds (distance) P-C4' energy: -46.867
flat angles C4'-P-C4' energy: -73.073
flat angles P-C4'-P energy: -42.278
tors. eta vs tors. theta energy: -89.265
Dist. restrs. and SS energy: 3.062 (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: 7
=====================================
Write number: 146
Temperature: 1.092857
Total energy: -1052.094747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.094747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.526564 (E_RNA)
where:
Base-Base interactions energy: -752.583
where: short stacking energy: -298.924
Base-Backbone interact. energy: -0.928
local terms energy: -301.015076
where:
bonds (distance) C4'-P energy: -68.603
bonds (distance) P-C4' energy: -61.878
flat angles C4'-P-C4' energy: -57.587
flat angles P-C4'-P energy: -38.867
tors. eta vs tors. theta energy: -74.080
Dist. restrs. and SS energy: 2.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 146
Temperature: 1.157143
Total energy: -1035.228288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.228288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.272767 (E_RNA)
where:
Base-Base interactions energy: -730.092
where: short stacking energy: -305.964
Base-Backbone interact. energy: 1.030
local terms energy: -309.210402
where:
bonds (distance) C4'-P energy: -61.394
bonds (distance) P-C4' energy: -62.862
flat angles C4'-P-C4' energy: -71.044
flat angles P-C4'-P energy: -43.731
tors. eta vs tors. theta energy: -70.180
Dist. restrs. and SS energy: 3.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 146
Temperature: 1.221429
Total energy: -870.190759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.190759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.422087 (E_RNA)
where:
Base-Base interactions energy: -612.302
where: short stacking energy: -238.759
Base-Backbone interact. energy: 0.588
local terms energy: -269.604976
where:
bonds (distance) C4'-P energy: -48.519
bonds (distance) P-C4' energy: -63.623
flat angles C4'-P-C4' energy: -60.434
flat angles P-C4'-P energy: -42.686
tors. eta vs tors. theta energy: -54.342
Dist. restrs. and SS energy: 10.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 146
Temperature: 1.285714
Total energy: -816.609937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.609937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.568816 (E_RNA)
where:
Base-Base interactions energy: -591.550
where: short stacking energy: -234.945
Base-Backbone interact. energy: 1.754
local terms energy: -242.773416
where:
bonds (distance) C4'-P energy: -53.464
bonds (distance) P-C4' energy: -46.033
flat angles C4'-P-C4' energy: -59.875
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -58.881
Dist. restrs. and SS energy: 15.959 (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: 8
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -716.217331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -716.217331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.209244 (E_RNA)
where:
Base-Base interactions energy: -508.758
where: short stacking energy: -200.027
Base-Backbone interact. energy: -1.034
local terms energy: -230.417294
where:
bonds (distance) C4'-P energy: -59.168
bonds (distance) P-C4' energy: -56.269
flat angles C4'-P-C4' energy: -43.384
flat angles P-C4'-P energy: -24.958
tors. eta vs tors. theta energy: -46.638
Dist. restrs. and SS energy: 23.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -1155.768712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.768712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.325379 (E_RNA)
where:
Base-Base interactions energy: -820.649
where: short stacking energy: -344.127
Base-Backbone interact. energy: -1.224
local terms energy: -337.720497
where:
bonds (distance) C4'-P energy: -58.861
bonds (distance) P-C4' energy: -70.706
flat angles C4'-P-C4' energy: -69.543
flat angles P-C4'-P energy: -46.845
tors. eta vs tors. theta energy: -91.766
Dist. restrs. and SS energy: 3.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 147
Temperature: 0.964286
Total energy: -1124.610075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.610075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.222843 (E_RNA)
where:
Base-Base interactions energy: -783.789
where: short stacking energy: -344.995
Base-Backbone interact. energy: 0.391
local terms energy: -343.824820
where:
bonds (distance) C4'-P energy: -70.459
bonds (distance) P-C4' energy: -65.341
flat angles C4'-P-C4' energy: -71.879
flat angles P-C4'-P energy: -42.969
tors. eta vs tors. theta energy: -93.178
Dist. restrs. and SS energy: 2.613 (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: 4
=====================================
Write number: 147
Temperature: 1.028571
Total energy: -1079.335079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.335079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.288129 (E_RNA)
where:
Base-Base interactions energy: -760.297
where: short stacking energy: -322.155
Base-Backbone interact. energy: -0.753
local terms energy: -325.237497
where:
bonds (distance) C4'-P energy: -60.282
bonds (distance) P-C4' energy: -67.346
flat angles C4'-P-C4' energy: -64.694
flat angles P-C4'-P energy: -50.025
tors. eta vs tors. theta energy: -82.891
Dist. restrs. and SS energy: 6.953 (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: 147
Temperature: 1.092857
Total energy: -1052.316338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.316338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.160657 (E_RNA)
where:
Base-Base interactions energy: -736.502
where: short stacking energy: -283.950
Base-Backbone interact. energy: -0.680
local terms energy: -316.979002
where:
bonds (distance) C4'-P energy: -61.560
bonds (distance) P-C4' energy: -50.885
flat angles C4'-P-C4' energy: -64.677
flat angles P-C4'-P energy: -58.991
tors. eta vs tors. theta energy: -80.866
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: 5, replica: 3
=====================================
Write number: 147
Temperature: 1.157143
Total energy: -1003.284129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.284129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.004018 (E_RNA)
where:
Base-Base interactions energy: -707.686
where: short stacking energy: -277.060
Base-Backbone interact. energy: 0.215
local terms energy: -300.532978
where:
bonds (distance) C4'-P energy: -61.567
bonds (distance) P-C4' energy: -55.334
flat angles C4'-P-C4' energy: -70.688
flat angles P-C4'-P energy: -38.918
tors. eta vs tors. theta energy: -74.026
Dist. restrs. and SS energy: 4.720 (S_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: 147
Temperature: 1.221429
Total energy: -884.384000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.384000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.041253 (E_RNA)
where:
Base-Base interactions energy: -621.698
where: short stacking energy: -252.288
Base-Backbone interact. energy: 0.532
local terms energy: -273.335020
where:
bonds (distance) C4'-P energy: -56.423
bonds (distance) P-C4' energy: -57.471
flat angles C4'-P-C4' energy: -69.634
flat angles P-C4'-P energy: -34.989
tors. eta vs tors. theta energy: -54.818
Dist. restrs. and SS energy: 9.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 147
Temperature: 1.285714
Total energy: -830.947907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.947907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.480093 (E_RNA)
where:
Base-Base interactions energy: -608.105
where: short stacking energy: -229.561
Base-Backbone interact. energy: -0.244
local terms energy: -234.131435
where:
bonds (distance) C4'-P energy: -57.591
bonds (distance) P-C4' energy: -47.047
flat angles C4'-P-C4' energy: -51.563
flat angles P-C4'-P energy: -34.638
tors. eta vs tors. theta energy: -43.293
Dist. restrs. and SS energy: 11.532 (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: 8
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -683.766954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -683.766954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -702.327263 (E_RNA)
where:
Base-Base interactions energy: -466.203
where: short stacking energy: -167.550
Base-Backbone interact. energy: -0.485
local terms energy: -235.639546
where:
bonds (distance) C4'-P energy: -45.866
bonds (distance) P-C4' energy: -61.413
flat angles C4'-P-C4' energy: -50.309
flat angles P-C4'-P energy: -37.884
tors. eta vs tors. theta energy: -40.167
Dist. restrs. and SS energy: 18.560 (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: 2
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -1154.876562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.876562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.612904 (E_RNA)
where:
Base-Base interactions energy: -820.570
where: short stacking energy: -337.176
Base-Backbone interact. energy: -1.053
local terms energy: -338.989896
where:
bonds (distance) C4'-P energy: -66.755
bonds (distance) P-C4' energy: -56.517
flat angles C4'-P-C4' energy: -80.854
flat angles P-C4'-P energy: -44.028
tors. eta vs tors. theta energy: -90.836
Dist. restrs. and SS energy: 5.736 (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: 5
=====================================
Write number: 148
Temperature: 0.964286
Total energy: -1119.734648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.734648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.031645 (E_RNA)
where:
Base-Base interactions energy: -789.716
where: short stacking energy: -347.933
Base-Backbone interact. energy: -0.777
local terms energy: -333.538274
where:
bonds (distance) C4'-P energy: -55.368
bonds (distance) P-C4' energy: -61.900
flat angles C4'-P-C4' energy: -75.251
flat angles P-C4'-P energy: -50.427
tors. eta vs tors. theta energy: -90.591
Dist. restrs. and SS energy: 4.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 148
Temperature: 1.028571
Total energy: -1111.323293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.323293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.976183 (E_RNA)
where:
Base-Base interactions energy: -792.719
where: short stacking energy: -326.934
Base-Backbone interact. energy: -1.541
local terms energy: -317.716635
where:
bonds (distance) C4'-P energy: -62.205
bonds (distance) P-C4' energy: -62.858
flat angles C4'-P-C4' energy: -66.725
flat angles P-C4'-P energy: -45.406
tors. eta vs tors. theta energy: -80.523
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 148
Temperature: 1.092857
Total energy: -1060.505144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.505144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.384646 (E_RNA)
where:
Base-Base interactions energy: -736.471
where: short stacking energy: -294.519
Base-Backbone interact. energy: 1.629
local terms energy: -330.058077
where:
bonds (distance) C4'-P energy: -63.291
bonds (distance) P-C4' energy: -68.670
flat angles C4'-P-C4' energy: -75.176
flat angles P-C4'-P energy: -45.984
tors. eta vs tors. theta energy: -76.937
Dist. restrs. and SS energy: 3.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 148
Temperature: 1.157143
Total energy: -977.343336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.343336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.868051 (E_RNA)
where:
Base-Base interactions energy: -694.353
where: short stacking energy: -278.835
Base-Backbone interact. energy: 1.726
local terms energy: -290.241327
where:
bonds (distance) C4'-P energy: -54.234
bonds (distance) P-C4' energy: -63.917
flat angles C4'-P-C4' energy: -70.627
flat angles P-C4'-P energy: -35.500
tors. eta vs tors. theta energy: -65.964
Dist. restrs. and SS energy: 5.525 (S_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: 148
Temperature: 1.221429
Total energy: -856.930917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.930917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.442640 (E_RNA)
where:
Base-Base interactions energy: -622.063
where: short stacking energy: -250.295
Base-Backbone interact. energy: -2.413
local terms energy: -250.370142
where:
bonds (distance) C4'-P energy: -48.443
bonds (distance) P-C4' energy: -44.008
flat angles C4'-P-C4' energy: -55.274
flat angles P-C4'-P energy: -37.949
tors. eta vs tors. theta energy: -64.696
Dist. restrs. and SS energy: 16.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 148
Temperature: 1.285714
Total energy: -856.813469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.813469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.573761 (E_RNA)
where:
Base-Base interactions energy: -592.824
where: short stacking energy: -233.219
Base-Backbone interact. energy: -0.599
local terms energy: -277.151051
where:
bonds (distance) C4'-P energy: -57.459
bonds (distance) P-C4' energy: -61.182
flat angles C4'-P-C4' energy: -66.439
flat angles P-C4'-P energy: -36.304
tors. eta vs tors. theta energy: -55.767
Dist. restrs. and SS energy: 13.760 (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: 8
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -671.030580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -671.030580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -691.200545 (E_RNA)
where:
Base-Base interactions energy: -482.461
where: short stacking energy: -180.777
Base-Backbone interact. energy: 0.090
local terms energy: -208.829508
where:
bonds (distance) C4'-P energy: -41.425
bonds (distance) P-C4' energy: -61.562
flat angles C4'-P-C4' energy: -44.686
flat angles P-C4'-P energy: -21.142
tors. eta vs tors. theta energy: -40.014
Dist. restrs. and SS energy: 20.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -1149.442117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.442117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.009259 (E_RNA)
where:
Base-Base interactions energy: -797.159
where: short stacking energy: -330.551
Base-Backbone interact. energy: -1.583
local terms energy: -355.266960
where:
bonds (distance) C4'-P energy: -63.302
bonds (distance) P-C4' energy: -69.247
flat angles C4'-P-C4' energy: -74.023
flat angles P-C4'-P energy: -58.658
tors. eta vs tors. theta energy: -90.037
Dist. restrs. and SS energy: 4.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 149
Temperature: 0.964286
Total energy: -1123.308885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.308885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.320402 (E_RNA)
where:
Base-Base interactions energy: -808.623
where: short stacking energy: -325.789
Base-Backbone interact. energy: -0.876
local terms energy: -314.821449
where:
bonds (distance) C4'-P energy: -60.620
bonds (distance) P-C4' energy: -51.032
flat angles C4'-P-C4' energy: -70.150
flat angles P-C4'-P energy: -43.414
tors. eta vs tors. theta energy: -89.605
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 149
Temperature: 1.028571
Total energy: -1100.269827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.269827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.994386 (E_RNA)
where:
Base-Base interactions energy: -764.195
where: short stacking energy: -318.257
Base-Backbone interact. energy: 0.547
local terms energy: -340.346951
where:
bonds (distance) C4'-P energy: -65.058
bonds (distance) P-C4' energy: -75.452
flat angles C4'-P-C4' energy: -65.731
flat angles P-C4'-P energy: -47.786
tors. eta vs tors. theta energy: -86.321
Dist. restrs. and SS energy: 3.725 (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: 3
=====================================
Write number: 149
Temperature: 1.092857
Total energy: -988.172306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.172306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.224052 (E_RNA)
where:
Base-Base interactions energy: -678.963
where: short stacking energy: -262.046
Base-Backbone interact. energy: -0.882
local terms energy: -310.379833
where:
bonds (distance) C4'-P energy: -65.359
bonds (distance) P-C4' energy: -63.377
flat angles C4'-P-C4' energy: -65.758
flat angles P-C4'-P energy: -40.107
tors. eta vs tors. theta energy: -75.780
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: 5, replica: 4
=====================================
Write number: 149
Temperature: 1.157143
Total energy: -1023.488819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.488819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.207210 (E_RNA)
where:
Base-Base interactions energy: -741.699
where: short stacking energy: -303.918
Base-Backbone interact. energy: 0.086
local terms energy: -285.594063
where:
bonds (distance) C4'-P energy: -51.064
bonds (distance) P-C4' energy: -67.164
flat angles C4'-P-C4' energy: -53.550
flat angles P-C4'-P energy: -40.026
tors. eta vs tors. theta energy: -73.790
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: 6, replica: 1
=====================================
Write number: 149
Temperature: 1.221429
Total energy: -873.397343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.397343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.402375 (E_RNA)
where:
Base-Base interactions energy: -623.017
where: short stacking energy: -257.427
Base-Backbone interact. energy: -0.320
local terms energy: -264.065798
where:
bonds (distance) C4'-P energy: -58.448
bonds (distance) P-C4' energy: -55.982
flat angles C4'-P-C4' energy: -50.216
flat angles P-C4'-P energy: -41.697
tors. eta vs tors. theta energy: -57.724
Dist. restrs. and SS energy: 14.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 149
Temperature: 1.285714
Total energy: -860.427622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.427622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.122554 (E_RNA)
where:
Base-Base interactions energy: -622.404
where: short stacking energy: -247.066
Base-Backbone interact. energy: -1.561
local terms energy: -249.157396
where:
bonds (distance) C4'-P energy: -42.232
bonds (distance) P-C4' energy: -50.353
flat angles C4'-P-C4' energy: -62.599
flat angles P-C4'-P energy: -30.937
tors. eta vs tors. theta energy: -63.036
Dist. restrs. and SS energy: 12.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -710.864174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -710.864174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -738.238728 (E_RNA)
where:
Base-Base interactions energy: -502.061
where: short stacking energy: -198.948
Base-Backbone interact. energy: -1.534
local terms energy: -234.643357
where:
bonds (distance) C4'-P energy: -48.018
bonds (distance) P-C4' energy: -41.399
flat angles C4'-P-C4' energy: -58.788
flat angles P-C4'-P energy: -39.867
tors. eta vs tors. theta energy: -46.571
Dist. restrs. and SS energy: 27.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -1127.628787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.628787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.795781 (E_RNA)
where:
Base-Base interactions energy: -818.908
where: short stacking energy: -341.843
Base-Backbone interact. energy: -2.224
local terms energy: -311.663510
where:
bonds (distance) C4'-P energy: -63.132
bonds (distance) P-C4' energy: -56.477
flat angles C4'-P-C4' energy: -68.366
flat angles P-C4'-P energy: -36.968
tors. eta vs tors. theta energy: -86.720
Dist. restrs. and SS energy: 5.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 150
Temperature: 0.964286
Total energy: -1121.380789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.380789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.707866 (E_RNA)
where:
Base-Base interactions energy: -808.855
where: short stacking energy: -307.837
Base-Backbone interact. energy: -0.904
local terms energy: -313.948711
where:
bonds (distance) C4'-P energy: -54.830
bonds (distance) P-C4' energy: -65.489
flat angles C4'-P-C4' energy: -56.448
flat angles P-C4'-P energy: -56.344
tors. eta vs tors. theta energy: -80.837
Dist. restrs. and SS energy: 2.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 150
Temperature: 1.028571
Total energy: -1083.273332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.273332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.640631 (E_RNA)
where:
Base-Base interactions energy: -770.577
where: short stacking energy: -324.194
Base-Backbone interact. energy: 0.196
local terms energy: -321.260063
where:
bonds (distance) C4'-P energy: -55.608
bonds (distance) P-C4' energy: -70.166
flat angles C4'-P-C4' energy: -66.820
flat angles P-C4'-P energy: -45.280
tors. eta vs tors. theta energy: -83.386
Dist. restrs. and SS energy: 8.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 150
Temperature: 1.092857
Total energy: -1003.982224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.982224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.380252 (E_RNA)
where:
Base-Base interactions energy: -712.318
where: short stacking energy: -284.635
Base-Backbone interact. energy: 1.360
local terms energy: -297.422787
where:
bonds (distance) C4'-P energy: -70.488
bonds (distance) P-C4' energy: -49.888
flat angles C4'-P-C4' energy: -65.202
flat angles P-C4'-P energy: -38.600
tors. eta vs tors. theta energy: -73.244
Dist. restrs. and SS energy: 4.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 150
Temperature: 1.157143
Total energy: -1002.779055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.779055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.890238 (E_RNA)
where:
Base-Base interactions energy: -717.129
where: short stacking energy: -293.853
Base-Backbone interact. energy: -2.605
local terms energy: -288.155921
where:
bonds (distance) C4'-P energy: -57.887
bonds (distance) P-C4' energy: -59.346
flat angles C4'-P-C4' energy: -58.832
flat angles P-C4'-P energy: -39.825
tors. eta vs tors. theta energy: -72.266
Dist. restrs. and SS energy: 5.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 150
Temperature: 1.221429
Total energy: -899.620199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.620199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.152625 (E_RNA)
where:
Base-Base interactions energy: -656.679
where: short stacking energy: -244.184
Base-Backbone interact. energy: 0.473
local terms energy: -257.178793
where:
bonds (distance) C4'-P energy: -42.390
bonds (distance) P-C4' energy: -55.815
flat angles C4'-P-C4' energy: -64.902
flat angles P-C4'-P energy: -36.508
tors. eta vs tors. theta energy: -57.564
Dist. restrs. and SS energy: 13.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 150
Temperature: 1.285714
Total energy: -877.721408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.721408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.857439 (E_RNA)
where:
Base-Base interactions energy: -642.812
where: short stacking energy: -273.264
Base-Backbone interact. energy: 1.272
local terms energy: -252.317462
where:
bonds (distance) C4'-P energy: -46.849
bonds (distance) P-C4' energy: -45.240
flat angles C4'-P-C4' energy: -62.114
flat angles P-C4'-P energy: -28.159
tors. eta vs tors. theta energy: -69.955
Dist. restrs. and SS energy: 16.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -694.493107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -694.493107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -712.001775 (E_RNA)
where:
Base-Base interactions energy: -511.414
where: short stacking energy: -178.995
Base-Backbone interact. energy: 1.524
local terms energy: -202.112053
where:
bonds (distance) C4'-P energy: -40.014
bonds (distance) P-C4' energy: -45.520
flat angles C4'-P-C4' energy: -47.510
flat angles P-C4'-P energy: -32.495
tors. eta vs tors. theta energy: -36.573
Dist. restrs. and SS energy: 17.509 (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: 2
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -1147.739452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.739452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.935096 (E_RNA)
where:
Base-Base interactions energy: -812.518
where: short stacking energy: -325.847
Base-Backbone interact. energy: -2.683
local terms energy: -337.734056
where:
bonds (distance) C4'-P energy: -53.705
bonds (distance) P-C4' energy: -71.405
flat angles C4'-P-C4' energy: -71.033
flat angles P-C4'-P energy: -53.444
tors. eta vs tors. theta energy: -88.146
Dist. restrs. and SS energy: 5.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 151
Temperature: 0.964286
Total energy: -1117.326931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.326931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.101760 (E_RNA)
where:
Base-Base interactions energy: -799.776
where: short stacking energy: -315.011
Base-Backbone interact. energy: -0.877
local terms energy: -319.449387
where:
bonds (distance) C4'-P energy: -56.847
bonds (distance) P-C4' energy: -64.848
flat angles C4'-P-C4' energy: -65.188
flat angles P-C4'-P energy: -48.862
tors. eta vs tors. theta energy: -83.705
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: 3, replica: 5
=====================================
Write number: 151
Temperature: 1.028571
Total energy: -1059.968956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.968956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.907672 (E_RNA)
where:
Base-Base interactions energy: -744.667
where: short stacking energy: -308.224
Base-Backbone interact. energy: -0.762
local terms energy: -321.478175
where:
bonds (distance) C4'-P energy: -56.174
bonds (distance) P-C4' energy: -59.804
flat angles C4'-P-C4' energy: -72.808
flat angles P-C4'-P energy: -45.935
tors. eta vs tors. theta energy: -86.757
Dist. restrs. and SS energy: 6.939 (S_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: 151
Temperature: 1.092857
Total energy: -1012.542011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.542011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.711624 (E_RNA)
where:
Base-Base interactions energy: -726.260
where: short stacking energy: -296.649
Base-Backbone interact. energy: -1.075
local terms energy: -294.376383
where:
bonds (distance) C4'-P energy: -50.284
bonds (distance) P-C4' energy: -61.021
flat angles C4'-P-C4' energy: -56.646
flat angles P-C4'-P energy: -49.107
tors. eta vs tors. theta energy: -77.318
Dist. restrs. and SS energy: 9.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 151
Temperature: 1.157143
Total energy: -1007.651049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.651049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.481734 (E_RNA)
where:
Base-Base interactions energy: -690.440
where: short stacking energy: -300.355
Base-Backbone interact. energy: -0.655
local terms energy: -319.386765
where:
bonds (distance) C4'-P energy: -44.632
bonds (distance) P-C4' energy: -66.039
flat angles C4'-P-C4' energy: -74.039
flat angles P-C4'-P energy: -44.658
tors. eta vs tors. theta energy: -90.019
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: 6, replica: 1
=====================================
Write number: 151
Temperature: 1.221429
Total energy: -916.623122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.623122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.917898 (E_RNA)
where:
Base-Base interactions energy: -647.509
where: short stacking energy: -253.846
Base-Backbone interact. energy: -2.259
local terms energy: -284.149615
where:
bonds (distance) C4'-P energy: -58.846
bonds (distance) P-C4' energy: -57.196
flat angles C4'-P-C4' energy: -61.270
flat angles P-C4'-P energy: -43.979
tors. eta vs tors. theta energy: -62.858
Dist. restrs. and SS energy: 17.295 (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: 6
=====================================
Write number: 151
Temperature: 1.285714
Total energy: -854.798223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.798223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.532874 (E_RNA)
where:
Base-Base interactions energy: -610.507
where: short stacking energy: -258.847
Base-Backbone interact. energy: -2.270
local terms energy: -256.755927
where:
bonds (distance) C4'-P energy: -42.979
bonds (distance) P-C4' energy: -53.761
flat angles C4'-P-C4' energy: -57.005
flat angles P-C4'-P energy: -38.305
tors. eta vs tors. theta energy: -64.706
Dist. restrs. and SS energy: 14.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -734.823256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -734.823256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -754.437263 (E_RNA)
where:
Base-Base interactions energy: -531.350
where: short stacking energy: -204.004
Base-Backbone interact. energy: 3.633
local terms energy: -226.719885
where:
bonds (distance) C4'-P energy: -37.532
bonds (distance) P-C4' energy: -62.337
flat angles C4'-P-C4' energy: -52.235
flat angles P-C4'-P energy: -34.876
tors. eta vs tors. theta energy: -39.739
Dist. restrs. and SS energy: 19.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -1137.365005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.365005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.735915 (E_RNA)
where:
Base-Base interactions energy: -808.960
where: short stacking energy: -327.016
Base-Backbone interact. energy: -1.051
local terms energy: -333.725283
where:
bonds (distance) C4'-P energy: -69.129
bonds (distance) P-C4' energy: -59.105
flat angles C4'-P-C4' energy: -75.480
flat angles P-C4'-P energy: -44.829
tors. eta vs tors. theta energy: -85.183
Dist. restrs. and SS energy: 6.371 (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: 7
=====================================
Write number: 152
Temperature: 0.964286
Total energy: -1142.658250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.658250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.636115 (E_RNA)
where:
Base-Base interactions energy: -805.025
where: short stacking energy: -311.481
Base-Backbone interact. energy: 0.695
local terms energy: -341.305413
where:
bonds (distance) C4'-P energy: -70.604
bonds (distance) P-C4' energy: -73.560
flat angles C4'-P-C4' energy: -64.235
flat angles P-C4'-P energy: -44.737
tors. eta vs tors. theta energy: -88.169
Dist. restrs. and SS energy: 2.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 152
Temperature: 1.028571
Total energy: -1095.722342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.722342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.497246 (E_RNA)
where:
Base-Base interactions energy: -784.698
where: short stacking energy: -340.716
Base-Backbone interact. energy: -0.928
local terms energy: -313.871071
where:
bonds (distance) C4'-P energy: -62.989
bonds (distance) P-C4' energy: -49.977
flat angles C4'-P-C4' energy: -67.322
flat angles P-C4'-P energy: -45.891
tors. eta vs tors. theta energy: -87.691
Dist. restrs. and SS energy: 3.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 152
Temperature: 1.092857
Total energy: -1006.567308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.567308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.154055 (E_RNA)
where:
Base-Base interactions energy: -728.546
where: short stacking energy: -288.453
Base-Backbone interact. energy: -0.741
local terms energy: -283.866515
where:
bonds (distance) C4'-P energy: -52.889
bonds (distance) P-C4' energy: -59.333
flat angles C4'-P-C4' energy: -57.002
flat angles P-C4'-P energy: -44.978
tors. eta vs tors. theta energy: -69.665
Dist. restrs. and SS energy: 6.587 (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: 4
=====================================
Write number: 152
Temperature: 1.157143
Total energy: -1015.299505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.299505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.898255 (E_RNA)
where:
Base-Base interactions energy: -715.245
where: short stacking energy: -289.592
Base-Backbone interact. energy: 1.705
local terms energy: -306.358402
where:
bonds (distance) C4'-P energy: -56.444
bonds (distance) P-C4' energy: -61.471
flat angles C4'-P-C4' energy: -62.649
flat angles P-C4'-P energy: -42.840
tors. eta vs tors. theta energy: -82.954
Dist. restrs. and SS energy: 4.599 (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: 1
=====================================
Write number: 152
Temperature: 1.221429
Total energy: -896.734439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.734439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.199191 (E_RNA)
where:
Base-Base interactions energy: -633.796
where: short stacking energy: -257.196
Base-Backbone interact. energy: -1.838
local terms energy: -272.565081
where:
bonds (distance) C4'-P energy: -58.272
bonds (distance) P-C4' energy: -57.068
flat angles C4'-P-C4' energy: -61.736
flat angles P-C4'-P energy: -29.360
tors. eta vs tors. theta energy: -66.130
Dist. restrs. and SS energy: 11.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 152
Temperature: 1.285714
Total energy: -844.703913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.703913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.374159 (E_RNA)
where:
Base-Base interactions energy: -601.293
where: short stacking energy: -254.408
Base-Backbone interact. energy: -1.926
local terms energy: -256.155048
where:
bonds (distance) C4'-P energy: -48.905
bonds (distance) P-C4' energy: -54.120
flat angles C4'-P-C4' energy: -50.571
flat angles P-C4'-P energy: -35.152
tors. eta vs tors. theta energy: -67.407
Dist. restrs. and SS energy: 14.670 (S_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: 152
Temperature: 1.350000
Total energy: -650.479943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -650.479943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -682.537036 (E_RNA)
where:
Base-Base interactions energy: -472.766
where: short stacking energy: -180.185
Base-Backbone interact. energy: 1.003
local terms energy: -210.773728
where:
bonds (distance) C4'-P energy: -48.243
bonds (distance) P-C4' energy: -58.513
flat angles C4'-P-C4' energy: -40.535
flat angles P-C4'-P energy: -35.183
tors. eta vs tors. theta energy: -28.301
Dist. restrs. and SS energy: 32.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -1117.463961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.463961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.402256 (E_RNA)
where:
Base-Base interactions energy: -783.814
where: short stacking energy: -308.492
Base-Backbone interact. energy: -0.195
local terms energy: -340.059873
where:
bonds (distance) C4'-P energy: -61.700
bonds (distance) P-C4' energy: -75.708
flat angles C4'-P-C4' energy: -66.296
flat angles P-C4'-P energy: -47.320
tors. eta vs tors. theta energy: -89.037
Dist. restrs. and SS energy: 5.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 153
Temperature: 0.964286
Total energy: -1162.874013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.874013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.174687 (E_RNA)
where:
Base-Base interactions energy: -828.479
where: short stacking energy: -322.025
Base-Backbone interact. energy: 0.525
local terms energy: -336.219937
where:
bonds (distance) C4'-P energy: -57.235
bonds (distance) P-C4' energy: -62.895
flat angles C4'-P-C4' energy: -74.010
flat angles P-C4'-P energy: -46.655
tors. eta vs tors. theta energy: -95.425
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: 3, replica: 5
=====================================
Write number: 153
Temperature: 1.028571
Total energy: -1095.257387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.257387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.454690 (E_RNA)
where:
Base-Base interactions energy: -767.182
where: short stacking energy: -325.310
Base-Backbone interact. energy: 0.104
local terms energy: -332.376041
where:
bonds (distance) C4'-P energy: -65.397
bonds (distance) P-C4' energy: -58.825
flat angles C4'-P-C4' energy: -74.652
flat angles P-C4'-P energy: -41.854
tors. eta vs tors. theta energy: -91.648
Dist. restrs. and SS energy: 4.197 (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: 3
=====================================
Write number: 153
Temperature: 1.092857
Total energy: -1004.820374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.820374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.631868 (E_RNA)
where:
Base-Base interactions energy: -701.522
where: short stacking energy: -285.678
Base-Backbone interact. energy: 0.273
local terms energy: -310.382381
where:
bonds (distance) C4'-P energy: -56.339
bonds (distance) P-C4' energy: -69.340
flat angles C4'-P-C4' energy: -62.860
flat angles P-C4'-P energy: -45.656
tors. eta vs tors. theta energy: -76.187
Dist. restrs. and SS energy: 6.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 153
Temperature: 1.157143
Total energy: -1030.546279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.546279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.851669 (E_RNA)
where:
Base-Base interactions energy: -734.954
where: short stacking energy: -300.037
Base-Backbone interact. energy: -0.868
local terms energy: -298.029105
where:
bonds (distance) C4'-P energy: -50.211
bonds (distance) P-C4' energy: -50.798
flat angles C4'-P-C4' energy: -74.254
flat angles P-C4'-P energy: -45.219
tors. eta vs tors. theta energy: -77.548
Dist. restrs. and SS energy: 3.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 153
Temperature: 1.221429
Total energy: -897.667435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.667435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.223029 (E_RNA)
where:
Base-Base interactions energy: -607.625
where: short stacking energy: -261.698
Base-Backbone interact. energy: -0.775
local terms energy: -303.822377
where:
bonds (distance) C4'-P energy: -55.478
bonds (distance) P-C4' energy: -65.153
flat angles C4'-P-C4' energy: -65.844
flat angles P-C4'-P energy: -46.403
tors. eta vs tors. theta energy: -70.945
Dist. restrs. and SS energy: 14.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 153
Temperature: 1.285714
Total energy: -837.209316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.209316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.068507 (E_RNA)
where:
Base-Base interactions energy: -584.785
where: short stacking energy: -232.014
Base-Backbone interact. energy: -1.667
local terms energy: -265.616003
where:
bonds (distance) C4'-P energy: -50.323
bonds (distance) P-C4' energy: -58.932
flat angles C4'-P-C4' energy: -64.310
flat angles P-C4'-P energy: -34.155
tors. eta vs tors. theta energy: -57.897
Dist. restrs. and SS energy: 14.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -701.937526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -701.937526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -722.573404 (E_RNA)
where:
Base-Base interactions energy: -520.797
where: short stacking energy: -189.541
Base-Backbone interact. energy: 1.127
local terms energy: -202.903611
where:
bonds (distance) C4'-P energy: -47.846
bonds (distance) P-C4' energy: -46.179
flat angles C4'-P-C4' energy: -43.293
flat angles P-C4'-P energy: -27.864
tors. eta vs tors. theta energy: -37.722
Dist. restrs. and SS energy: 20.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -1190.786316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.786316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.327419 (E_RNA)
where:
Base-Base interactions energy: -844.666
where: short stacking energy: -339.827
Base-Backbone interact. energy: 0.303
local terms energy: -348.964066
where:
bonds (distance) C4'-P energy: -58.584
bonds (distance) P-C4' energy: -65.997
flat angles C4'-P-C4' energy: -75.189
flat angles P-C4'-P energy: -62.456
tors. eta vs tors. theta energy: -86.739
Dist. restrs. and SS energy: 2.541 (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: 2
=====================================
Write number: 154
Temperature: 0.964286
Total energy: -1107.973978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.973978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.600729 (E_RNA)
where:
Base-Base interactions energy: -772.583
where: short stacking energy: -303.507
Base-Backbone interact. energy: 2.273
local terms energy: -341.290653
where:
bonds (distance) C4'-P energy: -64.053
bonds (distance) P-C4' energy: -74.757
flat angles C4'-P-C4' energy: -70.488
flat angles P-C4'-P energy: -44.353
tors. eta vs tors. theta energy: -87.640
Dist. restrs. and SS energy: 3.627 (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: 5
=====================================
Write number: 154
Temperature: 1.028571
Total energy: -1091.926293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.926293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.347011 (E_RNA)
where:
Base-Base interactions energy: -778.725
where: short stacking energy: -329.424
Base-Backbone interact. energy: -0.285
local terms energy: -317.337200
where:
bonds (distance) C4'-P energy: -50.532
bonds (distance) P-C4' energy: -60.728
flat angles C4'-P-C4' energy: -72.836
flat angles P-C4'-P energy: -42.388
tors. eta vs tors. theta energy: -90.853
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: 4, replica: 3
=====================================
Write number: 154
Temperature: 1.092857
Total energy: -997.620622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.620622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.615153 (E_RNA)
where:
Base-Base interactions energy: -696.173
where: short stacking energy: -273.298
Base-Backbone interact. energy: -2.326
local terms energy: -306.115754
where:
bonds (distance) C4'-P energy: -57.396
bonds (distance) P-C4' energy: -66.815
flat angles C4'-P-C4' energy: -68.417
flat angles P-C4'-P energy: -45.568
tors. eta vs tors. theta energy: -67.920
Dist. restrs. and SS energy: 6.995 (S_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: 154
Temperature: 1.157143
Total energy: -1033.266736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.266736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.118777 (E_RNA)
where:
Base-Base interactions energy: -739.655
where: short stacking energy: -304.307
Base-Backbone interact. energy: 4.351
local terms energy: -300.813940
where:
bonds (distance) C4'-P energy: -61.714
bonds (distance) P-C4' energy: -60.043
flat angles C4'-P-C4' energy: -59.292
flat angles P-C4'-P energy: -40.158
tors. eta vs tors. theta energy: -79.606
Dist. restrs. and SS energy: 2.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 154
Temperature: 1.221429
Total energy: -880.534047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.534047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.975257 (E_RNA)
where:
Base-Base interactions energy: -621.575
where: short stacking energy: -268.217
Base-Backbone interact. energy: -1.465
local terms energy: -275.934804
where:
bonds (distance) C4'-P energy: -51.052
bonds (distance) P-C4' energy: -54.484
flat angles C4'-P-C4' energy: -57.037
flat angles P-C4'-P energy: -43.089
tors. eta vs tors. theta energy: -70.272
Dist. restrs. and SS energy: 18.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 154
Temperature: 1.285714
Total energy: -856.608313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.608313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.543475 (E_RNA)
where:
Base-Base interactions energy: -627.502
where: short stacking energy: -238.503
Base-Backbone interact. energy: -0.801
local terms energy: -242.918899
where:
bonds (distance) C4'-P energy: -44.447
bonds (distance) P-C4' energy: -55.935
flat angles C4'-P-C4' energy: -53.958
flat angles P-C4'-P energy: -26.629
tors. eta vs tors. theta energy: -61.951
Dist. restrs. and SS energy: 13.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -729.970449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -729.970449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -750.004705 (E_RNA)
where:
Base-Base interactions energy: -535.008
where: short stacking energy: -208.648
Base-Backbone interact. energy: -1.277
local terms energy: -213.719867
where:
bonds (distance) C4'-P energy: -51.774
bonds (distance) P-C4' energy: -50.596
flat angles C4'-P-C4' energy: -40.881
flat angles P-C4'-P energy: -30.634
tors. eta vs tors. theta energy: -39.834
Dist. restrs. and SS energy: 20.034 (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: 155
Temperature: 0.900000
Total energy: -1177.772635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.772635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.519871 (E_RNA)
where:
Base-Base interactions energy: -838.253
where: short stacking energy: -344.561
Base-Backbone interact. energy: -0.394
local terms energy: -340.872436
where:
bonds (distance) C4'-P energy: -69.734
bonds (distance) P-C4' energy: -64.776
flat angles C4'-P-C4' energy: -62.759
flat angles P-C4'-P energy: -51.543
tors. eta vs tors. theta energy: -92.061
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 155
Temperature: 0.964286
Total energy: -1150.711565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.711565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.437702 (E_RNA)
where:
Base-Base interactions energy: -810.627
where: short stacking energy: -342.372
Base-Backbone interact. energy: -1.020
local terms energy: -344.790402
where:
bonds (distance) C4'-P energy: -60.451
bonds (distance) P-C4' energy: -68.482
flat angles C4'-P-C4' energy: -75.350
flat angles P-C4'-P energy: -45.791
tors. eta vs tors. theta energy: -94.717
Dist. restrs. and SS energy: 5.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 155
Temperature: 1.028571
Total energy: -1076.090998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.090998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.750224 (E_RNA)
where:
Base-Base interactions energy: -775.236
where: short stacking energy: -319.304
Base-Backbone interact. energy: -0.735
local terms energy: -304.779285
where:
bonds (distance) C4'-P energy: -53.344
bonds (distance) P-C4' energy: -60.007
flat angles C4'-P-C4' energy: -67.839
flat angles P-C4'-P energy: -37.729
tors. eta vs tors. theta energy: -85.860
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: 4, replica: 4
=====================================
Write number: 155
Temperature: 1.092857
Total energy: -1061.558162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.558162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.910739 (E_RNA)
where:
Base-Base interactions energy: -745.486
where: short stacking energy: -311.715
Base-Backbone interact. energy: -1.356
local terms energy: -319.068565
where:
bonds (distance) C4'-P energy: -59.072
bonds (distance) P-C4' energy: -61.724
flat angles C4'-P-C4' energy: -77.789
flat angles P-C4'-P energy: -35.924
tors. eta vs tors. theta energy: -84.560
Dist. restrs. and SS energy: 4.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 155
Temperature: 1.157143
Total energy: -986.981048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.981048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.592659 (E_RNA)
where:
Base-Base interactions energy: -701.828
where: short stacking energy: -288.012
Base-Backbone interact. energy: -0.839
local terms energy: -287.925917
where:
bonds (distance) C4'-P energy: -57.773
bonds (distance) P-C4' energy: -58.392
flat angles C4'-P-C4' energy: -57.084
flat angles P-C4'-P energy: -47.243
tors. eta vs tors. theta energy: -67.434
Dist. restrs. and SS energy: 3.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 155
Temperature: 1.221429
Total energy: -884.081860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.081860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.260963 (E_RNA)
where:
Base-Base interactions energy: -629.448
where: short stacking energy: -267.951
Base-Backbone interact. energy: 1.970
local terms energy: -280.782790
where:
bonds (distance) C4'-P energy: -48.154
bonds (distance) P-C4' energy: -63.176
flat angles C4'-P-C4' energy: -60.435
flat angles P-C4'-P energy: -41.417
tors. eta vs tors. theta energy: -67.601
Dist. restrs. and SS energy: 24.179 (S_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: 155
Temperature: 1.285714
Total energy: -856.432911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.432911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.401357 (E_RNA)
where:
Base-Base interactions energy: -608.406
where: short stacking energy: -243.425
Base-Backbone interact. energy: -2.014
local terms energy: -254.981593
where:
bonds (distance) C4'-P energy: -54.036
bonds (distance) P-C4' energy: -50.738
flat angles C4'-P-C4' energy: -52.479
flat angles P-C4'-P energy: -38.014
tors. eta vs tors. theta energy: -59.715
Dist. restrs. and SS energy: 8.968 (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: 8
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -787.806991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.806991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.055180 (E_RNA)
where:
Base-Base interactions energy: -575.832
where: short stacking energy: -212.262
Base-Backbone interact. energy: -1.889
local terms energy: -221.334147
where:
bonds (distance) C4'-P energy: -48.628
bonds (distance) P-C4' energy: -36.138
flat angles C4'-P-C4' energy: -48.829
flat angles P-C4'-P energy: -37.486
tors. eta vs tors. theta energy: -50.253
Dist. restrs. and SS energy: 11.248 (S_DIST_RNA)
chem. 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: -1205.922008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.922008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.417494 (E_RNA)
where:
Base-Base interactions energy: -857.978
where: short stacking energy: -356.828
Base-Backbone interact. energy: 0.993
local terms energy: -350.432521
where:
bonds (distance) C4'-P energy: -54.109
bonds (distance) P-C4' energy: -73.939
flat angles C4'-P-C4' energy: -75.788
flat angles P-C4'-P energy: -48.031
tors. eta vs tors. theta energy: -98.565
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: 2, replica: 2
=====================================
Write number: 156
Temperature: 0.964286
Total energy: -1134.307858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.307858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.312609 (E_RNA)
where:
Base-Base interactions energy: -782.562
where: short stacking energy: -329.188
Base-Backbone interact. energy: -2.727
local terms energy: -354.023498
where:
bonds (distance) C4'-P energy: -74.693
bonds (distance) P-C4' energy: -71.032
flat angles C4'-P-C4' energy: -69.949
flat angles P-C4'-P energy: -43.002
tors. eta vs tors. theta energy: -95.347
Dist. restrs. and SS energy: 5.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 156
Temperature: 1.028571
Total energy: -1100.348818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.348818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.348747 (E_RNA)
where:
Base-Base interactions energy: -778.001
where: short stacking energy: -322.979
Base-Backbone interact. energy: 2.373
local terms energy: -328.720931
where:
bonds (distance) C4'-P energy: -64.263
bonds (distance) P-C4' energy: -64.333
flat angles C4'-P-C4' energy: -73.842
flat angles P-C4'-P energy: -45.536
tors. eta vs tors. theta energy: -80.747
Dist. restrs. and SS energy: 4.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 156
Temperature: 1.092857
Total energy: -1043.118359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.118359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.717817 (E_RNA)
where:
Base-Base interactions energy: -748.353
where: short stacking energy: -305.494
Base-Backbone interact. energy: -0.295
local terms energy: -302.070037
where:
bonds (distance) C4'-P energy: -65.721
bonds (distance) P-C4' energy: -63.272
flat angles C4'-P-C4' energy: -54.125
flat angles P-C4'-P energy: -43.911
tors. eta vs tors. theta energy: -75.041
Dist. restrs. and SS energy: 7.599 (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: 3
=====================================
Write number: 156
Temperature: 1.157143
Total energy: -1008.181696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.181696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.763727 (E_RNA)
where:
Base-Base interactions energy: -710.791
where: short stacking energy: -281.514
Base-Backbone interact. energy: -1.205
local terms energy: -302.768074
where:
bonds (distance) C4'-P energy: -51.855
bonds (distance) P-C4' energy: -68.386
flat angles C4'-P-C4' energy: -65.662
flat angles P-C4'-P energy: -37.236
tors. eta vs tors. theta energy: -79.629
Dist. restrs. and SS energy: 6.582 (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: 156
Temperature: 1.221429
Total energy: -876.053031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.053031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.658385 (E_RNA)
where:
Base-Base interactions energy: -623.960
where: short stacking energy: -223.424
Base-Backbone interact. energy: -0.705
local terms energy: -262.993667
where:
bonds (distance) C4'-P energy: -52.394
bonds (distance) P-C4' energy: -61.547
flat angles C4'-P-C4' energy: -52.327
flat angles P-C4'-P energy: -30.694
tors. eta vs tors. theta energy: -66.031
Dist. restrs. and SS energy: 11.605 (S_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: 156
Temperature: 1.285714
Total energy: -805.461239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.461239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.830715 (E_RNA)
where:
Base-Base interactions energy: -582.538
where: short stacking energy: -222.407
Base-Backbone interact. energy: -0.436
local terms energy: -231.856699
where:
bonds (distance) C4'-P energy: -53.531
bonds (distance) P-C4' energy: -56.062
flat angles C4'-P-C4' energy: -58.804
flat angles P-C4'-P energy: -19.655
tors. eta vs tors. theta energy: -43.806
Dist. restrs. and SS energy: 9.369 (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: 1
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -800.203269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.203269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.754069 (E_RNA)
where:
Base-Base interactions energy: -600.776
where: short stacking energy: -220.302
Base-Backbone interact. energy: 1.526
local terms energy: -215.504498
where:
bonds (distance) C4'-P energy: -32.844
bonds (distance) P-C4' energy: -34.206
flat angles C4'-P-C4' energy: -62.780
flat angles P-C4'-P energy: -30.919
tors. eta vs tors. theta energy: -54.755
Dist. restrs. and SS energy: 14.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -1211.293696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.293696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.677188 (E_RNA)
where:
Base-Base interactions energy: -856.617
where: short stacking energy: -352.400
Base-Backbone interact. energy: -0.152
local terms energy: -355.908364
where:
bonds (distance) C4'-P energy: -60.093
bonds (distance) P-C4' energy: -68.873
flat angles C4'-P-C4' energy: -74.869
flat angles P-C4'-P energy: -50.395
tors. eta vs tors. theta energy: -101.678
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: 2, replica: 2
=====================================
Write number: 157
Temperature: 0.964286
Total energy: -1122.035571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.035571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.477162 (E_RNA)
where:
Base-Base interactions energy: -790.181
where: short stacking energy: -323.070
Base-Backbone interact. energy: -0.738
local terms energy: -334.558202
where:
bonds (distance) C4'-P energy: -66.468
bonds (distance) P-C4' energy: -63.296
flat angles C4'-P-C4' energy: -68.030
flat angles P-C4'-P energy: -47.606
tors. eta vs tors. theta energy: -89.158
Dist. restrs. and SS energy: 3.442 (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: 5
=====================================
Write number: 157
Temperature: 1.028571
Total energy: -1101.724784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.724784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.864708 (E_RNA)
where:
Base-Base interactions energy: -787.910
where: short stacking energy: -334.776
Base-Backbone interact. energy: -0.280
local terms energy: -316.675138
where:
bonds (distance) C4'-P energy: -56.916
bonds (distance) P-C4' energy: -66.768
flat angles C4'-P-C4' energy: -53.702
flat angles P-C4'-P energy: -45.097
tors. eta vs tors. theta energy: -94.192
Dist. restrs. and SS energy: 3.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 157
Temperature: 1.092857
Total energy: -1015.951773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.951773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.460773 (E_RNA)
where:
Base-Base interactions energy: -731.895
where: short stacking energy: -285.169
Base-Backbone interact. energy: -0.266
local terms energy: -290.161712
where:
bonds (distance) C4'-P energy: -52.445
bonds (distance) P-C4' energy: -56.698
flat angles C4'-P-C4' energy: -67.097
flat angles P-C4'-P energy: -41.249
tors. eta vs tors. theta energy: -72.673
Dist. restrs. and SS energy: 5.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 157
Temperature: 1.157143
Total energy: -1019.004718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.004718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.083722 (E_RNA)
where:
Base-Base interactions energy: -732.466
where: short stacking energy: -298.557
Base-Backbone interact. energy: 1.388
local terms energy: -294.005781
where:
bonds (distance) C4'-P energy: -54.295
bonds (distance) P-C4' energy: -55.535
flat angles C4'-P-C4' energy: -64.154
flat angles P-C4'-P energy: -44.812
tors. eta vs tors. theta energy: -75.211
Dist. restrs. and SS energy: 6.079 (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: 6
=====================================
Write number: 157
Temperature: 1.221429
Total energy: -871.764750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.764750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.072038 (E_RNA)
where:
Base-Base interactions energy: -630.842
where: short stacking energy: -249.087
Base-Backbone interact. energy: -1.655
local terms energy: -256.574596
where:
bonds (distance) C4'-P energy: -47.166
bonds (distance) P-C4' energy: -62.410
flat angles C4'-P-C4' energy: -55.147
flat angles P-C4'-P energy: -31.459
tors. eta vs tors. theta energy: -60.393
Dist. restrs. and SS energy: 17.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 157
Temperature: 1.285714
Total energy: -808.237669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.237669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.433975 (E_RNA)
where:
Base-Base interactions energy: -594.451
where: short stacking energy: -235.996
Base-Backbone interact. energy: -1.175
local terms energy: -228.807342
where:
bonds (distance) C4'-P energy: -36.113
bonds (distance) P-C4' energy: -53.137
flat angles C4'-P-C4' energy: -53.216
flat angles P-C4'-P energy: -29.997
tors. eta vs tors. theta energy: -56.344
Dist. restrs. and SS energy: 16.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -791.024110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.024110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.775131 (E_RNA)
where:
Base-Base interactions energy: -538.433
where: short stacking energy: -221.298
Base-Backbone interact. energy: -0.410
local terms energy: -268.931410
where:
bonds (distance) C4'-P energy: -48.152
bonds (distance) P-C4' energy: -71.469
flat angles C4'-P-C4' energy: -56.718
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -68.985
Dist. restrs. and SS energy: 16.751 (S_DIST_RNA)
chem. 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: -1209.643347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.643347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.120603 (E_RNA)
where:
Base-Base interactions energy: -868.874
where: short stacking energy: -359.560
Base-Backbone interact. energy: -0.589
local terms energy: -341.657881
where:
bonds (distance) C4'-P energy: -61.473
bonds (distance) P-C4' energy: -61.851
flat angles C4'-P-C4' energy: -66.873
flat angles P-C4'-P energy: -50.647
tors. eta vs tors. theta energy: -100.815
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: 2, replica: 2
=====================================
Write number: 158
Temperature: 0.964286
Total energy: -1125.323749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.323749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.962973 (E_RNA)
where:
Base-Base interactions energy: -797.868
where: short stacking energy: -315.993
Base-Backbone interact. energy: -3.082
local terms energy: -329.695601
where:
bonds (distance) C4'-P energy: -66.736
bonds (distance) P-C4' energy: -65.303
flat angles C4'-P-C4' energy: -71.164
flat angles P-C4'-P energy: -36.154
tors. eta vs tors. theta energy: -90.338
Dist. restrs. and SS energy: 4.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 158
Temperature: 1.028571
Total energy: -1116.071744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.071744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.281419 (E_RNA)
where:
Base-Base interactions energy: -766.963
where: short stacking energy: -322.887
Base-Backbone interact. energy: -1.046
local terms energy: -354.272406
where:
bonds (distance) C4'-P energy: -74.907
bonds (distance) P-C4' energy: -60.870
flat angles C4'-P-C4' energy: -70.126
flat angles P-C4'-P energy: -49.253
tors. eta vs tors. theta energy: -99.116
Dist. restrs. and SS energy: 6.210 (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: 3
=====================================
Write number: 158
Temperature: 1.092857
Total energy: -995.318524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.318524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.194633 (E_RNA)
where:
Base-Base interactions energy: -706.271
where: short stacking energy: -280.454
Base-Backbone interact. energy: -0.200
local terms energy: -299.723012
where:
bonds (distance) C4'-P energy: -62.467
bonds (distance) P-C4' energy: -71.819
flat angles C4'-P-C4' energy: -58.390
flat angles P-C4'-P energy: -40.344
tors. eta vs tors. theta energy: -66.704
Dist. restrs. and SS energy: 10.876 (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: 4
=====================================
Write number: 158
Temperature: 1.157143
Total energy: -1024.577055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.577055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.172746 (E_RNA)
where:
Base-Base interactions energy: -749.480
where: short stacking energy: -295.952
Base-Backbone interact. energy: -0.205
local terms energy: -278.487239
where:
bonds (distance) C4'-P energy: -46.318
bonds (distance) P-C4' energy: -54.854
flat angles C4'-P-C4' energy: -65.033
flat angles P-C4'-P energy: -33.730
tors. eta vs tors. theta energy: -78.552
Dist. restrs. and SS energy: 3.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 158
Temperature: 1.221429
Total energy: -870.295697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.295697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.301725 (E_RNA)
where:
Base-Base interactions energy: -622.207
where: short stacking energy: -239.452
Base-Backbone interact. energy: -1.859
local terms energy: -260.236031
where:
bonds (distance) C4'-P energy: -63.595
bonds (distance) P-C4' energy: -45.288
flat angles C4'-P-C4' energy: -60.153
flat angles P-C4'-P energy: -37.541
tors. eta vs tors. theta energy: -53.659
Dist. restrs. and SS energy: 14.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 158
Temperature: 1.285714
Total energy: -835.931248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.931248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.540468 (E_RNA)
where:
Base-Base interactions energy: -598.035
where: short stacking energy: -219.946
Base-Backbone interact. energy: -2.437
local terms energy: -244.068159
where:
bonds (distance) C4'-P energy: -33.174
bonds (distance) P-C4' energy: -57.234
flat angles C4'-P-C4' energy: -58.792
flat angles P-C4'-P energy: -39.432
tors. eta vs tors. theta energy: -55.436
Dist. restrs. and SS energy: 8.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -765.683020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -765.683020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.315102 (E_RNA)
where:
Base-Base interactions energy: -566.124
where: short stacking energy: -226.446
Base-Backbone interact. energy: -1.616
local terms energy: -220.575647
where:
bonds (distance) C4'-P energy: -28.147
bonds (distance) P-C4' energy: -51.079
flat angles C4'-P-C4' energy: -55.292
flat angles P-C4'-P energy: -25.857
tors. eta vs tors. theta energy: -60.200
Dist. restrs. and SS energy: 22.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -1214.402489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.402489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.118461 (E_RNA)
where:
Base-Base interactions energy: -863.913
where: short stacking energy: -349.667
Base-Backbone interact. energy: -0.477
local terms energy: -351.728714
where:
bonds (distance) C4'-P energy: -64.370
bonds (distance) P-C4' energy: -64.809
flat angles C4'-P-C4' energy: -70.001
flat angles P-C4'-P energy: -54.807
tors. eta vs tors. theta energy: -97.741
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: 2, replica: 2
=====================================
Write number: 159
Temperature: 0.964286
Total energy: -1128.738349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.738349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.895192 (E_RNA)
where:
Base-Base interactions energy: -800.661
where: short stacking energy: -333.760
Base-Backbone interact. energy: 0.746
local terms energy: -333.979968
where:
bonds (distance) C4'-P energy: -54.420
bonds (distance) P-C4' energy: -70.284
flat angles C4'-P-C4' energy: -73.087
flat angles P-C4'-P energy: -41.961
tors. eta vs tors. theta energy: -94.229
Dist. restrs. and SS energy: 5.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 159
Temperature: 1.028571
Total energy: -1108.421719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.421719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.927654 (E_RNA)
where:
Base-Base interactions energy: -784.726
where: short stacking energy: -324.214
Base-Backbone interact. energy: -0.220
local terms energy: -325.981813
where:
bonds (distance) C4'-P energy: -58.904
bonds (distance) P-C4' energy: -67.933
flat angles C4'-P-C4' energy: -67.775
flat angles P-C4'-P energy: -41.076
tors. eta vs tors. theta energy: -90.294
Dist. restrs. and SS energy: 2.506 (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: 4
=====================================
Write number: 159
Temperature: 1.092857
Total energy: -1064.912224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.912224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.870568 (E_RNA)
where:
Base-Base interactions energy: -749.383
where: short stacking energy: -305.823
Base-Backbone interact. energy: -1.041
local terms energy: -318.446996
where:
bonds (distance) C4'-P energy: -63.833
bonds (distance) P-C4' energy: -60.138
flat angles C4'-P-C4' energy: -61.741
flat angles P-C4'-P energy: -55.410
tors. eta vs tors. theta energy: -77.326
Dist. restrs. and SS energy: 3.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 159
Temperature: 1.157143
Total energy: -974.109103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.109103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.156958 (E_RNA)
where:
Base-Base interactions energy: -689.059
where: short stacking energy: -272.402
Base-Backbone interact. energy: -0.918
local terms energy: -293.180407
where:
bonds (distance) C4'-P energy: -55.764
bonds (distance) P-C4' energy: -58.929
flat angles C4'-P-C4' energy: -62.493
flat angles P-C4'-P energy: -40.615
tors. eta vs tors. theta energy: -75.379
Dist. restrs. and SS energy: 9.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 159
Temperature: 1.221429
Total energy: -879.221940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.221940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.226174 (E_RNA)
where:
Base-Base interactions energy: -622.158
where: short stacking energy: -232.698
Base-Backbone interact. energy: -0.278
local terms energy: -264.790238
where:
bonds (distance) C4'-P energy: -49.437
bonds (distance) P-C4' energy: -61.327
flat angles C4'-P-C4' energy: -58.247
flat angles P-C4'-P energy: -38.191
tors. eta vs tors. theta energy: -57.588
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: 7, replica: 8
=====================================
Write number: 159
Temperature: 1.285714
Total energy: -840.683590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.683590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.187481 (E_RNA)
where:
Base-Base interactions energy: -605.874
where: short stacking energy: -244.558
Base-Backbone interact. energy: -0.522
local terms energy: -243.790982
where:
bonds (distance) C4'-P energy: -49.020
bonds (distance) P-C4' energy: -51.019
flat angles C4'-P-C4' energy: -61.484
flat angles P-C4'-P energy: -28.603
tors. eta vs tors. theta energy: -53.664
Dist. restrs. and SS energy: 9.504 (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: 1
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -764.341365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.341365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -779.136392 (E_RNA)
where:
Base-Base interactions energy: -533.840
where: short stacking energy: -217.685
Base-Backbone interact. energy: 2.582
local terms energy: -247.878615
where:
bonds (distance) C4'-P energy: -48.599
bonds (distance) P-C4' energy: -55.339
flat angles C4'-P-C4' energy: -49.044
flat angles P-C4'-P energy: -34.633
tors. eta vs tors. theta energy: -60.264
Dist. restrs. and SS energy: 14.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -1201.228420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.228420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.898302 (E_RNA)
where:
Base-Base interactions energy: -856.798
where: short stacking energy: -341.984
Base-Backbone interact. energy: -1.592
local terms energy: -344.508046
where:
bonds (distance) C4'-P energy: -63.813
bonds (distance) P-C4' energy: -64.517
flat angles C4'-P-C4' energy: -66.304
flat angles P-C4'-P energy: -58.099
tors. eta vs tors. theta energy: -91.775
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: 2, replica: 2
=====================================
Write number: 160
Temperature: 0.964286
Total energy: -1128.489829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.489829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.356912 (E_RNA)
where:
Base-Base interactions energy: -775.572
where: short stacking energy: -313.025
Base-Backbone interact. energy: -1.961
local terms energy: -354.940539
where:
bonds (distance) C4'-P energy: -68.779
bonds (distance) P-C4' energy: -70.714
flat angles C4'-P-C4' energy: -75.424
flat angles P-C4'-P energy: -47.958
tors. eta vs tors. theta energy: -92.066
Dist. restrs. and SS energy: 3.867 (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: 4
=====================================
Write number: 160
Temperature: 1.028571
Total energy: -1078.389605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.389605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.678397 (E_RNA)
where:
Base-Base interactions energy: -762.301
where: short stacking energy: -302.859
Base-Backbone interact. energy: -0.428
local terms energy: -317.949273
where:
bonds (distance) C4'-P energy: -57.692
bonds (distance) P-C4' energy: -69.323
flat angles C4'-P-C4' energy: -69.688
flat angles P-C4'-P energy: -45.106
tors. eta vs tors. theta energy: -76.141
Dist. restrs. and SS energy: 2.289 (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: 5
=====================================
Write number: 160
Temperature: 1.092857
Total energy: -1080.598062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.598062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.809607 (E_RNA)
where:
Base-Base interactions energy: -766.465
where: short stacking energy: -316.889
Base-Backbone interact. energy: -0.870
local terms energy: -316.475136
where:
bonds (distance) C4'-P energy: -59.158
bonds (distance) P-C4' energy: -56.878
flat angles C4'-P-C4' energy: -64.480
flat angles P-C4'-P energy: -47.446
tors. eta vs tors. theta energy: -88.513
Dist. restrs. and SS energy: 3.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 160
Temperature: 1.157143
Total energy: -1002.125020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.125020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.816920 (E_RNA)
where:
Base-Base interactions energy: -699.124
where: short stacking energy: -286.409
Base-Backbone interact. energy: -0.542
local terms energy: -308.081204
where:
bonds (distance) C4'-P energy: -54.557
bonds (distance) P-C4' energy: -56.461
flat angles C4'-P-C4' energy: -67.484
flat angles P-C4'-P energy: -49.735
tors. eta vs tors. theta energy: -79.844
Dist. restrs. and SS energy: 4.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 160
Temperature: 1.221429
Total energy: -888.178022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.178022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.330492 (E_RNA)
where:
Base-Base interactions energy: -623.086
where: short stacking energy: -248.587
Base-Backbone interact. energy: -2.723
local terms energy: -271.521928
where:
bonds (distance) C4'-P energy: -59.872
bonds (distance) P-C4' energy: -52.295
flat angles C4'-P-C4' energy: -65.534
flat angles P-C4'-P energy: -31.478
tors. eta vs tors. theta energy: -62.343
Dist. restrs. and SS energy: 9.152 (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: 160
Temperature: 1.285714
Total energy: -812.831706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.831706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.542208 (E_RNA)
where:
Base-Base interactions energy: -575.390
where: short stacking energy: -223.699
Base-Backbone interact. energy: 0.292
local terms energy: -252.443335
where:
bonds (distance) C4'-P energy: -59.828
bonds (distance) P-C4' energy: -53.000
flat angles C4'-P-C4' energy: -57.387
flat angles P-C4'-P energy: -32.965
tors. eta vs tors. theta energy: -49.263
Dist. restrs. and SS energy: 14.711 (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: 1
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -779.331309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.331309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -795.833913 (E_RNA)
where:
Base-Base interactions energy: -550.582
where: short stacking energy: -212.186
Base-Backbone interact. energy: -1.663
local terms energy: -243.588768
where:
bonds (distance) C4'-P energy: -41.154
bonds (distance) P-C4' energy: -43.621
flat angles C4'-P-C4' energy: -61.463
flat angles P-C4'-P energy: -37.977
tors. eta vs tors. theta energy: -59.375
Dist. restrs. and SS energy: 16.503 (S_DIST_RNA)
chem. 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: -1206.581334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.581334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.813932 (E_RNA)
where:
Base-Base interactions energy: -863.891
where: short stacking energy: -358.611
Base-Backbone interact. energy: -0.996
local terms energy: -343.927812
where:
bonds (distance) C4'-P energy: -70.216
bonds (distance) P-C4' energy: -63.376
flat angles C4'-P-C4' energy: -69.687
flat angles P-C4'-P energy: -46.463
tors. eta vs tors. theta energy: -94.185
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: 2, replica: 2
=====================================
Write number: 161
Temperature: 0.964286
Total energy: -1129.628819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.628819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.116660 (E_RNA)
where:
Base-Base interactions energy: -799.067
where: short stacking energy: -343.494
Base-Backbone interact. energy: -1.973
local terms energy: -333.076144
where:
bonds (distance) C4'-P energy: -53.313
bonds (distance) P-C4' energy: -72.151
flat angles C4'-P-C4' energy: -68.397
flat angles P-C4'-P energy: -46.007
tors. eta vs tors. theta energy: -93.209
Dist. restrs. and SS energy: 4.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 161
Temperature: 1.028571
Total energy: -1084.021766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.021766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.629657 (E_RNA)
where:
Base-Base interactions energy: -771.764
where: short stacking energy: -298.062
Base-Backbone interact. energy: -1.570
local terms energy: -314.295021
where:
bonds (distance) C4'-P energy: -58.193
bonds (distance) P-C4' energy: -59.383
flat angles C4'-P-C4' energy: -68.305
flat angles P-C4'-P energy: -45.133
tors. eta vs tors. theta energy: -83.281
Dist. restrs. and SS energy: 3.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 161
Temperature: 1.092857
Total energy: -1061.016064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.016064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.378478 (E_RNA)
where:
Base-Base interactions energy: -749.690
where: short stacking energy: -302.597
Base-Backbone interact. energy: -1.456
local terms energy: -314.231916
where:
bonds (distance) C4'-P energy: -50.172
bonds (distance) P-C4' energy: -69.180
flat angles C4'-P-C4' energy: -68.880
flat angles P-C4'-P energy: -48.159
tors. eta vs tors. theta energy: -77.841
Dist. restrs. and SS energy: 4.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 161
Temperature: 1.157143
Total energy: -981.344914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.344914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.492821 (E_RNA)
where:
Base-Base interactions energy: -701.346
where: short stacking energy: -283.681
Base-Backbone interact. energy: -0.644
local terms energy: -287.695455
where:
bonds (distance) C4'-P energy: -62.107
bonds (distance) P-C4' energy: -55.201
flat angles C4'-P-C4' energy: -59.297
flat angles P-C4'-P energy: -35.782
tors. eta vs tors. theta energy: -75.309
Dist. restrs. and SS energy: 8.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 161
Temperature: 1.221429
Total energy: -919.353447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.353447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.873048 (E_RNA)
where:
Base-Base interactions energy: -663.264
where: short stacking energy: -244.777
Base-Backbone interact. energy: -0.684
local terms energy: -260.925502
where:
bonds (distance) C4'-P energy: -57.531
bonds (distance) P-C4' energy: -50.485
flat angles C4'-P-C4' energy: -54.263
flat angles P-C4'-P energy: -27.909
tors. eta vs tors. theta energy: -70.738
Dist. restrs. and SS energy: 5.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 161
Temperature: 1.285714
Total energy: -814.698281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.698281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.038036 (E_RNA)
where:
Base-Base interactions energy: -591.450
where: short stacking energy: -232.671
Base-Backbone interact. energy: 0.577
local terms energy: -236.165220
where:
bonds (distance) C4'-P energy: -41.316
bonds (distance) P-C4' energy: -55.062
flat angles C4'-P-C4' energy: -50.092
flat angles P-C4'-P energy: -23.709
tors. eta vs tors. theta energy: -65.987
Dist. restrs. and SS energy: 12.340 (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: 161
Temperature: 1.350000
Total energy: -755.991961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.991961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.900822 (E_RNA)
where:
Base-Base interactions energy: -541.506
where: short stacking energy: -218.466
Base-Backbone interact. energy: 3.394
local terms energy: -237.789155
where:
bonds (distance) C4'-P energy: -39.074
bonds (distance) P-C4' energy: -53.447
flat angles C4'-P-C4' energy: -55.394
flat angles P-C4'-P energy: -35.185
tors. eta vs tors. theta energy: -54.689
Dist. restrs. and SS energy: 19.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -1205.946078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.946078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.320196 (E_RNA)
where:
Base-Base interactions energy: -867.764
where: short stacking energy: -356.108
Base-Backbone interact. energy: -0.312
local terms energy: -339.244344
where:
bonds (distance) C4'-P energy: -61.465
bonds (distance) P-C4' energy: -62.441
flat angles C4'-P-C4' energy: -77.028
flat angles P-C4'-P energy: -48.721
tors. eta vs tors. theta energy: -89.590
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: 2, replica: 2
=====================================
Write number: 162
Temperature: 0.964286
Total energy: -1135.854921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.854921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.687607 (E_RNA)
where:
Base-Base interactions energy: -816.605
where: short stacking energy: -340.606
Base-Backbone interact. energy: 2.084
local terms energy: -325.166726
where:
bonds (distance) C4'-P energy: -65.127
bonds (distance) P-C4' energy: -61.876
flat angles C4'-P-C4' energy: -67.095
flat angles P-C4'-P energy: -47.793
tors. eta vs tors. theta energy: -83.277
Dist. restrs. and SS energy: 3.833 (S_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: 162
Temperature: 1.028571
Total energy: -1125.429033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.429033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.356617 (E_RNA)
where:
Base-Base interactions energy: -795.579
where: short stacking energy: -348.618
Base-Backbone interact. energy: -1.204
local terms energy: -333.574034
where:
bonds (distance) C4'-P energy: -65.872
bonds (distance) P-C4' energy: -63.681
flat angles C4'-P-C4' energy: -71.461
flat angles P-C4'-P energy: -42.215
tors. eta vs tors. theta energy: -90.345
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: 4, replica: 5
=====================================
Write number: 162
Temperature: 1.092857
Total energy: -1053.119597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.119597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.802460 (E_RNA)
where:
Base-Base interactions energy: -737.813
where: short stacking energy: -304.009
Base-Backbone interact. energy: -1.044
local terms energy: -317.946136
where:
bonds (distance) C4'-P energy: -58.781
bonds (distance) P-C4' energy: -71.306
flat angles C4'-P-C4' energy: -62.126
flat angles P-C4'-P energy: -39.338
tors. eta vs tors. theta energy: -86.395
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: 5, replica: 3
=====================================
Write number: 162
Temperature: 1.157143
Total energy: -1005.427022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.427022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.911369 (E_RNA)
where:
Base-Base interactions energy: -706.952
where: short stacking energy: -274.429
Base-Backbone interact. energy: 1.333
local terms energy: -306.515431
where:
bonds (distance) C4'-P energy: -61.891
bonds (distance) P-C4' energy: -65.311
flat angles C4'-P-C4' energy: -58.194
flat angles P-C4'-P energy: -48.562
tors. eta vs tors. theta energy: -72.558
Dist. restrs. and SS energy: 6.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 162
Temperature: 1.221429
Total energy: -909.072033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.072033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.972928 (E_RNA)
where:
Base-Base interactions energy: -635.381
where: short stacking energy: -275.157
Base-Backbone interact. energy: -0.766
local terms energy: -278.825668
where:
bonds (distance) C4'-P energy: -41.812
bonds (distance) P-C4' energy: -57.293
flat angles C4'-P-C4' energy: -68.995
flat angles P-C4'-P energy: -34.956
tors. eta vs tors. theta energy: -75.769
Dist. restrs. and SS energy: 5.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 162
Temperature: 1.285714
Total energy: -837.225826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.225826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.657450 (E_RNA)
where:
Base-Base interactions energy: -594.445
where: short stacking energy: -238.051
Base-Backbone interact. energy: 1.793
local terms energy: -265.005702
where:
bonds (distance) C4'-P energy: -50.027
bonds (distance) P-C4' energy: -53.910
flat angles C4'-P-C4' energy: -67.142
flat angles P-C4'-P energy: -31.088
tors. eta vs tors. theta energy: -62.839
Dist. restrs. and SS energy: 20.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -784.683834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.683834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.479759 (E_RNA)
where:
Base-Base interactions energy: -550.140
where: short stacking energy: -213.589
Base-Backbone interact. energy: -2.964
local terms energy: -245.376354
where:
bonds (distance) C4'-P energy: -43.399
bonds (distance) P-C4' energy: -60.636
flat angles C4'-P-C4' energy: -46.211
flat angles P-C4'-P energy: -42.952
tors. eta vs tors. theta energy: -52.178
Dist. restrs. and SS energy: 13.796 (S_DIST_RNA)
chem. 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: -1211.476592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.476592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.907754 (E_RNA)
where:
Base-Base interactions energy: -866.389
where: short stacking energy: -361.704
Base-Backbone interact. energy: 0.822
local terms energy: -347.340629
where:
bonds (distance) C4'-P energy: -63.571
bonds (distance) P-C4' energy: -65.611
flat angles C4'-P-C4' energy: -70.026
flat angles P-C4'-P energy: -59.677
tors. eta vs tors. theta energy: -88.455
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 163
Temperature: 0.964286
Total energy: -1115.762738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.762738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.307884 (E_RNA)
where:
Base-Base interactions energy: -776.638
where: short stacking energy: -313.649
Base-Backbone interact. energy: -2.756
local terms energy: -340.913088
where:
bonds (distance) C4'-P energy: -60.355
bonds (distance) P-C4' energy: -70.644
flat angles C4'-P-C4' energy: -73.028
flat angles P-C4'-P energy: -50.780
tors. eta vs tors. theta energy: -86.107
Dist. restrs. and SS energy: 4.545 (S_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: 163
Temperature: 1.028571
Total energy: -1121.119549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.119549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.084729 (E_RNA)
where:
Base-Base interactions energy: -782.919
where: short stacking energy: -324.944
Base-Backbone interact. energy: -1.424
local terms energy: -340.741774
where:
bonds (distance) C4'-P energy: -61.786
bonds (distance) P-C4' energy: -64.304
flat angles C4'-P-C4' energy: -74.378
flat angles P-C4'-P energy: -47.172
tors. eta vs tors. theta energy: -93.102
Dist. restrs. and SS energy: 3.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 163
Temperature: 1.092857
Total energy: -1064.447134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.447134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.612854 (E_RNA)
where:
Base-Base interactions energy: -758.846
where: short stacking energy: -320.346
Base-Backbone interact. energy: -0.386
local terms energy: -308.380242
where:
bonds (distance) C4'-P energy: -56.091
bonds (distance) P-C4' energy: -63.219
flat angles C4'-P-C4' energy: -50.978
flat angles P-C4'-P energy: -51.279
tors. eta vs tors. theta energy: -86.814
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: 5, replica: 3
=====================================
Write number: 163
Temperature: 1.157143
Total energy: -994.328562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.328562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.081089 (E_RNA)
where:
Base-Base interactions energy: -700.288
where: short stacking energy: -270.292
Base-Backbone interact. energy: -0.977
local terms energy: -297.656110
where:
bonds (distance) C4'-P energy: -60.582
bonds (distance) P-C4' energy: -62.603
flat angles C4'-P-C4' energy: -63.589
flat angles P-C4'-P energy: -40.953
tors. eta vs tors. theta energy: -69.929
Dist. restrs. and SS energy: 2.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 163
Temperature: 1.221429
Total energy: -905.447721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.447721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.531699 (E_RNA)
where:
Base-Base interactions energy: -638.983
where: short stacking energy: -250.256
Base-Backbone interact. energy: -0.164
local terms energy: -274.384846
where:
bonds (distance) C4'-P energy: -50.746
bonds (distance) P-C4' energy: -54.006
flat angles C4'-P-C4' energy: -60.282
flat angles P-C4'-P energy: -37.480
tors. eta vs tors. theta energy: -71.871
Dist. restrs. and SS energy: 8.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 163
Temperature: 1.285714
Total energy: -851.217108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.217108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.431049 (E_RNA)
where:
Base-Base interactions energy: -600.065
where: short stacking energy: -256.113
Base-Backbone interact. energy: -0.827
local terms energy: -264.538781
where:
bonds (distance) C4'-P energy: -55.790
bonds (distance) P-C4' energy: -40.557
flat angles C4'-P-C4' energy: -61.204
flat angles P-C4'-P energy: -43.121
tors. eta vs tors. theta energy: -63.866
Dist. restrs. and SS energy: 14.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -777.174978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -777.174978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.027281 (E_RNA)
where:
Base-Base interactions energy: -551.712
where: short stacking energy: -219.649
Base-Backbone interact. energy: 2.935
local terms energy: -252.250505
where:
bonds (distance) C4'-P energy: -58.386
bonds (distance) P-C4' energy: -57.409
flat angles C4'-P-C4' energy: -55.145
flat angles P-C4'-P energy: -38.906
tors. eta vs tors. theta energy: -42.405
Dist. restrs. and SS energy: 23.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -1209.249252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.249252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.606145 (E_RNA)
where:
Base-Base interactions energy: -859.801
where: short stacking energy: -357.014
Base-Backbone interact. energy: -1.562
local terms energy: -349.243284
where:
bonds (distance) C4'-P energy: -60.041
bonds (distance) P-C4' energy: -66.544
flat angles C4'-P-C4' energy: -70.489
flat angles P-C4'-P energy: -61.440
tors. eta vs tors. theta energy: -90.729
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: 2, replica: 2
=====================================
Write number: 164
Temperature: 0.964286
Total energy: -1130.810363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.810363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.521846 (E_RNA)
where:
Base-Base interactions energy: -783.908
where: short stacking energy: -341.998
Base-Backbone interact. energy: 1.761
local terms energy: -353.374167
where:
bonds (distance) C4'-P energy: -63.497
bonds (distance) P-C4' energy: -74.803
flat angles C4'-P-C4' energy: -70.457
flat angles P-C4'-P energy: -48.102
tors. eta vs tors. theta energy: -96.515
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: 3, replica: 4
=====================================
Write number: 164
Temperature: 1.028571
Total energy: -1079.874897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.874897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.548686 (E_RNA)
where:
Base-Base interactions energy: -764.840
where: short stacking energy: -311.901
Base-Backbone interact. energy: -0.243
local terms energy: -320.465554
where:
bonds (distance) C4'-P energy: -59.569
bonds (distance) P-C4' energy: -59.364
flat angles C4'-P-C4' energy: -72.153
flat angles P-C4'-P energy: -48.161
tors. eta vs tors. theta energy: -81.219
Dist. restrs. and SS energy: 5.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 164
Temperature: 1.092857
Total energy: -1052.524854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.524854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.688856 (E_RNA)
where:
Base-Base interactions energy: -737.889
where: short stacking energy: -295.946
Base-Backbone interact. energy: -2.867
local terms energy: -313.933284
where:
bonds (distance) C4'-P energy: -55.993
bonds (distance) P-C4' energy: -58.416
flat angles C4'-P-C4' energy: -74.192
flat angles P-C4'-P energy: -43.379
tors. eta vs tors. theta energy: -81.953
Dist. restrs. and SS energy: 2.164 (S_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: 164
Temperature: 1.157143
Total energy: -958.796193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.796193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.626951 (E_RNA)
where:
Base-Base interactions energy: -676.297
where: short stacking energy: -264.857
Base-Backbone interact. energy: -0.702
local terms energy: -288.627911
where:
bonds (distance) C4'-P energy: -50.343
bonds (distance) P-C4' energy: -67.075
flat angles C4'-P-C4' energy: -53.996
flat angles P-C4'-P energy: -41.624
tors. eta vs tors. theta energy: -75.591
Dist. restrs. and SS energy: 6.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 164
Temperature: 1.221429
Total energy: -962.668217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.668217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.158338 (E_RNA)
where:
Base-Base interactions energy: -695.862
where: short stacking energy: -278.560
Base-Backbone interact. energy: 5.055
local terms energy: -274.351219
where:
bonds (distance) C4'-P energy: -42.473
bonds (distance) P-C4' energy: -62.474
flat angles C4'-P-C4' energy: -60.022
flat angles P-C4'-P energy: -37.989
tors. eta vs tors. theta energy: -71.393
Dist. restrs. and SS energy: 2.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 164
Temperature: 1.285714
Total energy: -854.736330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.736330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.061955 (E_RNA)
where:
Base-Base interactions energy: -603.223
where: short stacking energy: -233.864
Base-Backbone interact. energy: -0.575
local terms energy: -265.263925
where:
bonds (distance) C4'-P energy: -54.264
bonds (distance) P-C4' energy: -56.738
flat angles C4'-P-C4' energy: -58.502
flat angles P-C4'-P energy: -32.902
tors. eta vs tors. theta energy: -62.858
Dist. restrs. and SS energy: 14.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -759.897595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.897595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.207577 (E_RNA)
where:
Base-Base interactions energy: -547.922
where: short stacking energy: -234.838
Base-Backbone interact. energy: -0.053
local terms energy: -233.233168
where:
bonds (distance) C4'-P energy: -43.070
bonds (distance) P-C4' energy: -45.814
flat angles C4'-P-C4' energy: -55.463
flat angles P-C4'-P energy: -37.333
tors. eta vs tors. theta energy: -51.553
Dist. restrs. and SS energy: 21.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -1205.938379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.938379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.699601 (E_RNA)
where:
Base-Base interactions energy: -868.205
where: short stacking energy: -369.126
Base-Backbone interact. energy: -0.319
local terms energy: -340.175375
where:
bonds (distance) C4'-P energy: -64.814
bonds (distance) P-C4' energy: -60.754
flat angles C4'-P-C4' energy: -75.404
flat angles P-C4'-P energy: -39.509
tors. eta vs tors. theta energy: -99.695
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: 2, replica: 2
=====================================
Write number: 165
Temperature: 0.964286
Total energy: -1138.431301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.431301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.106348 (E_RNA)
where:
Base-Base interactions energy: -814.424
where: short stacking energy: -354.792
Base-Backbone interact. energy: 0.781
local terms energy: -330.462931
where:
bonds (distance) C4'-P energy: -55.907
bonds (distance) P-C4' energy: -63.739
flat angles C4'-P-C4' energy: -65.895
flat angles P-C4'-P energy: -48.846
tors. eta vs tors. theta energy: -96.076
Dist. restrs. and SS energy: 5.675 (S_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: 165
Temperature: 1.028571
Total energy: -1084.544674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.544674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.049492 (E_RNA)
where:
Base-Base interactions energy: -755.044
where: short stacking energy: -310.104
Base-Backbone interact. energy: 0.299
local terms energy: -333.305255
where:
bonds (distance) C4'-P energy: -66.377
bonds (distance) P-C4' energy: -67.670
flat angles C4'-P-C4' energy: -66.723
flat angles P-C4'-P energy: -45.235
tors. eta vs tors. theta energy: -87.300
Dist. restrs. and SS energy: 3.505 (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: 5
=====================================
Write number: 165
Temperature: 1.092857
Total energy: -1031.344815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.344815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.227159 (E_RNA)
where:
Base-Base interactions energy: -717.457
where: short stacking energy: -283.373
Base-Backbone interact. energy: 0.431
local terms energy: -319.201755
where:
bonds (distance) C4'-P energy: -58.422
bonds (distance) P-C4' energy: -66.562
flat angles C4'-P-C4' energy: -64.788
flat angles P-C4'-P energy: -49.721
tors. eta vs tors. theta energy: -79.709
Dist. restrs. and SS energy: 4.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 165
Temperature: 1.157143
Total energy: -940.018172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.018172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -946.886141 (E_RNA)
where:
Base-Base interactions energy: -668.108
where: short stacking energy: -266.438
Base-Backbone interact. energy: -0.433
local terms energy: -278.345021
where:
bonds (distance) C4'-P energy: -56.532
bonds (distance) P-C4' energy: -54.490
flat angles C4'-P-C4' energy: -54.052
flat angles P-C4'-P energy: -45.713
tors. eta vs tors. theta energy: -67.557
Dist. restrs. and SS energy: 6.868 (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: 3
=====================================
Write number: 165
Temperature: 1.221429
Total energy: -957.613187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.613187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.131750 (E_RNA)
where:
Base-Base interactions energy: -675.627
where: short stacking energy: -279.292
Base-Backbone interact. energy: -0.441
local terms energy: -287.063938
where:
bonds (distance) C4'-P energy: -57.250
bonds (distance) P-C4' energy: -58.572
flat angles C4'-P-C4' energy: -67.213
flat angles P-C4'-P energy: -37.497
tors. eta vs tors. theta energy: -66.532
Dist. restrs. and SS energy: 5.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 165
Temperature: 1.285714
Total energy: -850.862974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.862974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -862.019706 (E_RNA)
where:
Base-Base interactions energy: -601.351
where: short stacking energy: -237.739
Base-Backbone interact. energy: -2.968
local terms energy: -257.700404
where:
bonds (distance) C4'-P energy: -38.845
bonds (distance) P-C4' energy: -58.066
flat angles C4'-P-C4' energy: -66.503
flat angles P-C4'-P energy: -37.756
tors. eta vs tors. theta energy: -56.530
Dist. restrs. and SS energy: 11.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -728.815840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -728.815840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -749.314154 (E_RNA)
where:
Base-Base interactions energy: -493.754
where: short stacking energy: -188.709
Base-Backbone interact. energy: -1.054
local terms energy: -254.506105
where:
bonds (distance) C4'-P energy: -46.821
bonds (distance) P-C4' energy: -68.371
flat angles C4'-P-C4' energy: -48.301
flat angles P-C4'-P energy: -38.690
tors. eta vs tors. theta energy: -52.323
Dist. restrs. and SS energy: 20.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -1194.988996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.988996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.585673 (E_RNA)
where:
Base-Base interactions energy: -856.294
where: short stacking energy: -351.593
Base-Backbone interact. energy: 0.027
local terms energy: -340.319067
where:
bonds (distance) C4'-P energy: -56.778
bonds (distance) P-C4' energy: -67.558
flat angles C4'-P-C4' energy: -74.062
flat angles P-C4'-P energy: -50.401
tors. eta vs tors. theta energy: -91.520
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: 2, replica: 2
=====================================
Write number: 166
Temperature: 0.964286
Total energy: -1174.675761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.675761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.219735 (E_RNA)
where:
Base-Base interactions energy: -813.926
where: short stacking energy: -349.654
Base-Backbone interact. energy: -1.202
local terms energy: -364.091418
where:
bonds (distance) C4'-P energy: -62.732
bonds (distance) P-C4' energy: -72.173
flat angles C4'-P-C4' energy: -74.809
flat angles P-C4'-P energy: -54.865
tors. eta vs tors. theta energy: -99.513
Dist. restrs. and SS energy: 4.544 (S_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: 166
Temperature: 1.028571
Total energy: -1070.423887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.423887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.620132 (E_RNA)
where:
Base-Base interactions energy: -769.246
where: short stacking energy: -312.075
Base-Backbone interact. energy: 2.186
local terms energy: -305.560584
where:
bonds (distance) C4'-P energy: -59.898
bonds (distance) P-C4' energy: -56.943
flat angles C4'-P-C4' energy: -70.869
flat angles P-C4'-P energy: -37.964
tors. eta vs tors. theta energy: -79.886
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: 4, replica: 5
=====================================
Write number: 166
Temperature: 1.092857
Total energy: -1039.775677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.775677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.309079 (E_RNA)
where:
Base-Base interactions energy: -724.538
where: short stacking energy: -296.198
Base-Backbone interact. energy: -1.363
local terms energy: -318.408015
where:
bonds (distance) C4'-P energy: -56.360
bonds (distance) P-C4' energy: -62.384
flat angles C4'-P-C4' energy: -71.215
flat angles P-C4'-P energy: -48.802
tors. eta vs tors. theta energy: -79.648
Dist. restrs. and SS energy: 4.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 166
Temperature: 1.157143
Total energy: -1030.715826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.715826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.654020 (E_RNA)
where:
Base-Base interactions energy: -714.009
where: short stacking energy: -283.022
Base-Backbone interact. energy: -0.939
local terms energy: -317.705663
where:
bonds (distance) C4'-P energy: -55.544
bonds (distance) P-C4' energy: -74.355
flat angles C4'-P-C4' energy: -72.637
flat angles P-C4'-P energy: -44.552
tors. eta vs tors. theta energy: -70.617
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: 6, replica: 6
=====================================
Write number: 166
Temperature: 1.221429
Total energy: -949.311560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.311560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.301549 (E_RNA)
where:
Base-Base interactions energy: -659.670
where: short stacking energy: -265.934
Base-Backbone interact. energy: -0.712
local terms energy: -293.919981
where:
bonds (distance) C4'-P energy: -53.164
bonds (distance) P-C4' energy: -53.927
flat angles C4'-P-C4' energy: -65.286
flat angles P-C4'-P energy: -51.845
tors. eta vs tors. theta energy: -69.698
Dist. restrs. and SS energy: 4.990 (S_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: 1.285714
Total energy: -887.987351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.987351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.890639 (E_RNA)
where:
Base-Base interactions energy: -633.960
where: short stacking energy: -267.025
Base-Backbone interact. energy: -1.765
local terms energy: -263.165778
where:
bonds (distance) C4'-P energy: -50.821
bonds (distance) P-C4' energy: -54.824
flat angles C4'-P-C4' energy: -59.688
flat angles P-C4'-P energy: -34.495
tors. eta vs tors. theta energy: -63.337
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: 8, replica: 1
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -751.230727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.230727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.883450 (E_RNA)
where:
Base-Base interactions energy: -518.939
where: short stacking energy: -209.688
Base-Backbone interact. energy: 0.215
local terms energy: -255.159438
where:
bonds (distance) C4'-P energy: -61.122
bonds (distance) P-C4' energy: -54.827
flat angles C4'-P-C4' energy: -57.281
flat angles P-C4'-P energy: -34.433
tors. eta vs tors. theta energy: -47.497
Dist. restrs. and SS energy: 22.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -1214.440218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.440218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.797451 (E_RNA)
where:
Base-Base interactions energy: -874.044
where: short stacking energy: -369.956
Base-Backbone interact. energy: 0.692
local terms energy: -342.445774
where:
bonds (distance) C4'-P energy: -55.012
bonds (distance) P-C4' energy: -64.967
flat angles C4'-P-C4' energy: -75.306
flat angles P-C4'-P energy: -54.960
tors. eta vs tors. theta energy: -92.199
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: 2, replica: 2
=====================================
Write number: 167
Temperature: 0.964286
Total energy: -1137.604922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.604922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.263259 (E_RNA)
where:
Base-Base interactions energy: -818.002
where: short stacking energy: -336.678
Base-Backbone interact. energy: -0.911
local terms energy: -322.351048
where:
bonds (distance) C4'-P energy: -53.656
bonds (distance) P-C4' energy: -59.395
flat angles C4'-P-C4' energy: -66.429
flat angles P-C4'-P energy: -47.453
tors. eta vs tors. theta energy: -95.419
Dist. restrs. and SS energy: 3.658 (S_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: 167
Temperature: 1.028571
Total energy: -1108.351815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.351815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.161255 (E_RNA)
where:
Base-Base interactions energy: -781.131
where: short stacking energy: -326.281
Base-Backbone interact. energy: 4.694
local terms energy: -334.724026
where:
bonds (distance) C4'-P energy: -68.680
bonds (distance) P-C4' energy: -59.775
flat angles C4'-P-C4' energy: -74.140
flat angles P-C4'-P energy: -40.962
tors. eta vs tors. theta energy: -91.167
Dist. restrs. and SS energy: 2.809 (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: 3
=====================================
Write number: 167
Temperature: 1.092857
Total energy: -1043.641977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.641977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.869082 (E_RNA)
where:
Base-Base interactions energy: -736.623
where: short stacking energy: -291.964
Base-Backbone interact. energy: 5.224
local terms energy: -314.470007
where:
bonds (distance) C4'-P energy: -54.013
bonds (distance) P-C4' energy: -64.605
flat angles C4'-P-C4' energy: -64.897
flat angles P-C4'-P energy: -54.231
tors. eta vs tors. theta energy: -76.723
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 167
Temperature: 1.157143
Total energy: -1006.478025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.478025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.770550 (E_RNA)
where:
Base-Base interactions energy: -731.653
where: short stacking energy: -307.334
Base-Backbone interact. energy: 1.076
local terms energy: -279.193059
where:
bonds (distance) C4'-P energy: -46.534
bonds (distance) P-C4' energy: -53.298
flat angles C4'-P-C4' energy: -57.304
flat angles P-C4'-P energy: -43.447
tors. eta vs tors. theta energy: -78.610
Dist. restrs. and SS energy: 3.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 167
Temperature: 1.221429
Total energy: -898.410994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.410994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.888678 (E_RNA)
where:
Base-Base interactions energy: -632.737
where: short stacking energy: -243.152
Base-Backbone interact. energy: -1.158
local terms energy: -269.993632
where:
bonds (distance) C4'-P energy: -54.452
bonds (distance) P-C4' energy: -60.614
flat angles C4'-P-C4' energy: -64.687
flat angles P-C4'-P energy: -27.288
tors. eta vs tors. theta energy: -62.953
Dist. restrs. and SS energy: 5.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 167
Temperature: 1.285714
Total energy: -833.385541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.385541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.629457 (E_RNA)
where:
Base-Base interactions energy: -606.464
where: short stacking energy: -251.125
Base-Backbone interact. energy: -0.570
local terms energy: -248.595793
where:
bonds (distance) C4'-P energy: -48.960
bonds (distance) P-C4' energy: -63.391
flat angles C4'-P-C4' energy: -39.429
flat angles P-C4'-P energy: -38.431
tors. eta vs tors. theta energy: -58.384
Dist. restrs. and SS energy: 22.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -717.967293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -717.967293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -751.383711 (E_RNA)
where:
Base-Base interactions energy: -491.389
where: short stacking energy: -197.753
Base-Backbone interact. energy: 0.925
local terms energy: -260.920033
where:
bonds (distance) C4'-P energy: -52.213
bonds (distance) P-C4' energy: -67.688
flat angles C4'-P-C4' energy: -61.036
flat angles P-C4'-P energy: -39.090
tors. eta vs tors. theta energy: -40.893
Dist. restrs. and SS energy: 33.416 (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: 7
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -1231.387748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.387748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.786525 (E_RNA)
where:
Base-Base interactions energy: -877.824
where: short stacking energy: -372.978
Base-Backbone interact. energy: -0.333
local terms energy: -354.628930
where:
bonds (distance) C4'-P energy: -70.054
bonds (distance) P-C4' energy: -69.543
flat angles C4'-P-C4' energy: -72.668
flat angles P-C4'-P energy: -46.697
tors. eta vs tors. theta energy: -95.667
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 168
Temperature: 0.964286
Total energy: -1123.677205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.677205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.759637 (E_RNA)
where:
Base-Base interactions energy: -799.156
where: short stacking energy: -338.287
Base-Backbone interact. energy: -2.494
local terms energy: -328.108916
where:
bonds (distance) C4'-P energy: -61.510
bonds (distance) P-C4' energy: -59.628
flat angles C4'-P-C4' energy: -64.397
flat angles P-C4'-P energy: -48.594
tors. eta vs tors. theta energy: -93.980
Dist. restrs. and SS energy: 6.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 168
Temperature: 1.028571
Total energy: -1107.548070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.548070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.067727 (E_RNA)
where:
Base-Base interactions energy: -791.462
where: short stacking energy: -321.190
Base-Backbone interact. energy: -0.862
local terms energy: -318.743713
where:
bonds (distance) C4'-P energy: -51.411
bonds (distance) P-C4' energy: -58.302
flat angles C4'-P-C4' energy: -70.324
flat angles P-C4'-P energy: -55.439
tors. eta vs tors. theta energy: -83.268
Dist. restrs. and SS energy: 3.520 (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: 3
=====================================
Write number: 168
Temperature: 1.092857
Total energy: -1057.379752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.379752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.353492 (E_RNA)
where:
Base-Base interactions energy: -744.951
where: short stacking energy: -295.312
Base-Backbone interact. energy: -0.268
local terms energy: -314.134175
where:
bonds (distance) C4'-P energy: -64.826
bonds (distance) P-C4' energy: -56.225
flat angles C4'-P-C4' energy: -68.906
flat angles P-C4'-P energy: -48.424
tors. eta vs tors. theta energy: -75.753
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: 5, replica: 5
=====================================
Write number: 168
Temperature: 1.157143
Total energy: -1023.927203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.927203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.071031 (E_RNA)
where:
Base-Base interactions energy: -733.666
where: short stacking energy: -295.345
Base-Backbone interact. energy: -0.404
local terms energy: -294.000729
where:
bonds (distance) C4'-P energy: -44.800
bonds (distance) P-C4' energy: -66.410
flat angles C4'-P-C4' energy: -59.261
flat angles P-C4'-P energy: -40.854
tors. eta vs tors. theta energy: -82.676
Dist. restrs. and SS energy: 4.144 (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: 6
=====================================
Write number: 168
Temperature: 1.221429
Total energy: -921.889679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.889679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.271645 (E_RNA)
where:
Base-Base interactions energy: -641.018
where: short stacking energy: -249.292
Base-Backbone interact. energy: -0.730
local terms energy: -288.524071
where:
bonds (distance) C4'-P energy: -58.548
bonds (distance) P-C4' energy: -56.517
flat angles C4'-P-C4' energy: -58.112
flat angles P-C4'-P energy: -45.823
tors. eta vs tors. theta energy: -69.525
Dist. restrs. and SS energy: 8.382 (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: 1
=====================================
Write number: 168
Temperature: 1.285714
Total energy: -786.127560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.127560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.046996 (E_RNA)
where:
Base-Base interactions energy: -545.166
where: short stacking energy: -216.234
Base-Backbone interact. energy: -1.796
local terms energy: -259.085926
where:
bonds (distance) C4'-P energy: -58.421
bonds (distance) P-C4' energy: -65.395
flat angles C4'-P-C4' energy: -50.787
flat angles P-C4'-P energy: -38.888
tors. eta vs tors. theta energy: -45.594
Dist. restrs. and SS energy: 19.919 (S_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: 168
Temperature: 1.350000
Total energy: -819.878894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.878894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.345864 (E_RNA)
where:
Base-Base interactions energy: -582.503
where: short stacking energy: -256.958
Base-Backbone interact. energy: 1.143
local terms energy: -255.986241
where:
bonds (distance) C4'-P energy: -51.704
bonds (distance) P-C4' energy: -47.476
flat angles C4'-P-C4' energy: -64.346
flat angles P-C4'-P energy: -28.782
tors. eta vs tors. theta energy: -63.678
Dist. restrs. and SS energy: 17.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -1215.160482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.160482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.874781 (E_RNA)
where:
Base-Base interactions energy: -846.708
where: short stacking energy: -337.456
Base-Backbone interact. energy: -1.647
local terms energy: -368.520381
where:
bonds (distance) C4'-P energy: -68.690
bonds (distance) P-C4' energy: -72.475
flat angles C4'-P-C4' energy: -77.439
flat angles P-C4'-P energy: -60.303
tors. eta vs tors. theta energy: -89.614
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: 2
=====================================
Write number: 169
Temperature: 0.964286
Total energy: -1124.000130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.000130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.358077 (E_RNA)
where:
Base-Base interactions energy: -779.747
where: short stacking energy: -317.665
Base-Backbone interact. energy: -2.022
local terms energy: -346.588553
where:
bonds (distance) C4'-P energy: -66.271
bonds (distance) P-C4' energy: -66.416
flat angles C4'-P-C4' energy: -60.078
flat angles P-C4'-P energy: -57.609
tors. eta vs tors. theta energy: -96.215
Dist. restrs. and SS energy: 4.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 169
Temperature: 1.028571
Total energy: -1096.048879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.048879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.451595 (E_RNA)
where:
Base-Base interactions energy: -780.716
where: short stacking energy: -316.809
Base-Backbone interact. energy: -0.581
local terms energy: -320.154237
where:
bonds (distance) C4'-P energy: -58.235
bonds (distance) P-C4' energy: -58.502
flat angles C4'-P-C4' energy: -71.039
flat angles P-C4'-P energy: -48.003
tors. eta vs tors. theta energy: -84.376
Dist. restrs. and SS energy: 5.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 169
Temperature: 1.092857
Total energy: -1054.745522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.745522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.634290 (E_RNA)
where:
Base-Base interactions energy: -744.907
where: short stacking energy: -301.183
Base-Backbone interact. energy: 0.414
local terms energy: -313.140637
where:
bonds (distance) C4'-P energy: -52.240
bonds (distance) P-C4' energy: -71.912
flat angles C4'-P-C4' energy: -67.647
flat angles P-C4'-P energy: -37.344
tors. eta vs tors. theta energy: -83.998
Dist. restrs. and SS energy: 2.889 (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: 5
=====================================
Write number: 169
Temperature: 1.157143
Total energy: -1021.344379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.344379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.476725 (E_RNA)
where:
Base-Base interactions energy: -719.762
where: short stacking energy: -292.708
Base-Backbone interact. energy: 0.140
local terms energy: -304.854739
where:
bonds (distance) C4'-P energy: -60.613
bonds (distance) P-C4' energy: -55.378
flat angles C4'-P-C4' energy: -70.603
flat angles P-C4'-P energy: -38.183
tors. eta vs tors. theta energy: -80.078
Dist. restrs. and SS energy: 3.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 169
Temperature: 1.221429
Total energy: -902.820064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.820064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.062397 (E_RNA)
where:
Base-Base interactions energy: -641.702
where: short stacking energy: -251.550
Base-Backbone interact. energy: -1.071
local terms energy: -268.289241
where:
bonds (distance) C4'-P energy: -52.347
bonds (distance) P-C4' energy: -55.602
flat angles C4'-P-C4' energy: -59.389
flat angles P-C4'-P energy: -34.681
tors. eta vs tors. theta energy: -66.271
Dist. restrs. and SS energy: 8.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 169
Temperature: 1.285714
Total energy: -829.905244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.905244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.006306 (E_RNA)
where:
Base-Base interactions energy: -585.402
where: short stacking energy: -250.438
Base-Backbone interact. energy: -1.967
local terms energy: -251.637069
where:
bonds (distance) C4'-P energy: -51.894
bonds (distance) P-C4' energy: -64.116
flat angles C4'-P-C4' energy: -51.580
flat angles P-C4'-P energy: -27.015
tors. eta vs tors. theta energy: -57.033
Dist. restrs. and SS energy: 9.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -814.634413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.634413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -834.163112 (E_RNA)
where:
Base-Base interactions energy: -593.707
where: short stacking energy: -248.156
Base-Backbone interact. energy: -2.531
local terms energy: -237.925278
where:
bonds (distance) C4'-P energy: -42.002
bonds (distance) P-C4' energy: -54.526
flat angles C4'-P-C4' energy: -57.095
flat angles P-C4'-P energy: -23.591
tors. eta vs tors. theta energy: -60.710
Dist. restrs. and SS energy: 19.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -1214.719402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.719402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.409299 (E_RNA)
where:
Base-Base interactions energy: -872.891
where: short stacking energy: -352.989
Base-Backbone interact. energy: -0.123
local terms energy: -344.395107
where:
bonds (distance) C4'-P energy: -63.529
bonds (distance) P-C4' energy: -66.622
flat angles C4'-P-C4' energy: -73.882
flat angles P-C4'-P energy: -47.479
tors. eta vs tors. theta energy: -92.882
Dist. restrs. and SS energy: 2.690 (S_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: 170
Temperature: 0.964286
Total energy: -1140.706515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.706515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.887055 (E_RNA)
where:
Base-Base interactions energy: -789.234
where: short stacking energy: -347.324
Base-Backbone interact. energy: -0.504
local terms energy: -358.149520
where:
bonds (distance) C4'-P energy: -62.783
bonds (distance) P-C4' energy: -68.719
flat angles C4'-P-C4' energy: -76.708
flat angles P-C4'-P energy: -53.687
tors. eta vs tors. theta energy: -96.252
Dist. restrs. and SS energy: 7.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 170
Temperature: 1.028571
Total energy: -1115.688757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.688757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.955863 (E_RNA)
where:
Base-Base interactions energy: -797.378
where: short stacking energy: -312.010
Base-Backbone interact. energy: 2.019
local terms energy: -324.597489
where:
bonds (distance) C4'-P energy: -53.787
bonds (distance) P-C4' energy: -72.144
flat angles C4'-P-C4' energy: -71.659
flat angles P-C4'-P energy: -48.660
tors. eta vs tors. theta energy: -78.348
Dist. restrs. and SS energy: 4.267 (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: 3
=====================================
Write number: 170
Temperature: 1.092857
Total energy: -1074.303527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.303527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.821802 (E_RNA)
where:
Base-Base interactions energy: -742.774
where: short stacking energy: -313.852
Base-Backbone interact. energy: -2.222
local terms energy: -331.825513
where:
bonds (distance) C4'-P energy: -58.091
bonds (distance) P-C4' energy: -70.052
flat angles C4'-P-C4' energy: -68.528
flat angles P-C4'-P energy: -45.554
tors. eta vs tors. theta energy: -89.600
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: 5, replica: 6
=====================================
Write number: 170
Temperature: 1.157143
Total energy: -929.665949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.665949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.328600 (E_RNA)
where:
Base-Base interactions energy: -651.970
where: short stacking energy: -259.444
Base-Backbone interact. energy: -2.588
local terms energy: -285.771366
where:
bonds (distance) C4'-P energy: -63.485
bonds (distance) P-C4' energy: -59.076
flat angles C4'-P-C4' energy: -62.165
flat angles P-C4'-P energy: -39.565
tors. eta vs tors. theta energy: -61.480
Dist. restrs. and SS energy: 10.663 (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: 5
=====================================
Write number: 170
Temperature: 1.221429
Total energy: -992.733684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.733684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.936614 (E_RNA)
where:
Base-Base interactions energy: -714.653
where: short stacking energy: -292.607
Base-Backbone interact. energy: 2.434
local terms energy: -283.717022
where:
bonds (distance) C4'-P energy: -61.376
bonds (distance) P-C4' energy: -59.547
flat angles C4'-P-C4' energy: -51.997
flat angles P-C4'-P energy: -33.863
tors. eta vs tors. theta energy: -76.935
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: 7, replica: 1
=====================================
Write number: 170
Temperature: 1.285714
Total energy: -820.354677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.354677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.861663 (E_RNA)
where:
Base-Base interactions energy: -596.697
where: short stacking energy: -240.240
Base-Backbone interact. energy: -1.010
local terms energy: -234.154772
where:
bonds (distance) C4'-P energy: -48.730
bonds (distance) P-C4' energy: -53.375
flat angles C4'-P-C4' energy: -48.007
flat angles P-C4'-P energy: -19.207
tors. eta vs tors. theta energy: -64.836
Dist. restrs. and SS energy: 11.507 (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: 8
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -799.822641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.822641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.045032 (E_RNA)
where:
Base-Base interactions energy: -571.951
where: short stacking energy: -245.278
Base-Backbone interact. energy: -1.656
local terms energy: -245.438438
where:
bonds (distance) C4'-P energy: -43.106
bonds (distance) P-C4' energy: -45.220
flat angles C4'-P-C4' energy: -60.742
flat angles P-C4'-P energy: -34.880
tors. eta vs tors. theta energy: -61.489
Dist. restrs. and SS energy: 19.222 (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: 171
Temperature: 0.900000
Total energy: -1211.090896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.090896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.651243 (E_RNA)
where:
Base-Base interactions energy: -865.355
where: short stacking energy: -364.841
Base-Backbone interact. energy: 0.637
local terms energy: -348.932799
where:
bonds (distance) C4'-P energy: -71.358
bonds (distance) P-C4' energy: -58.414
flat angles C4'-P-C4' energy: -71.107
flat angles P-C4'-P energy: -49.993
tors. eta vs tors. theta energy: -98.060
Dist. restrs. and SS energy: 2.560 (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: 2
=====================================
Write number: 171
Temperature: 0.964286
Total energy: -1110.153035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.153035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.547925 (E_RNA)
where:
Base-Base interactions energy: -772.467
where: short stacking energy: -333.335
Base-Backbone interact. energy: -1.084
local terms energy: -343.997145
where:
bonds (distance) C4'-P energy: -62.861
bonds (distance) P-C4' energy: -63.628
flat angles C4'-P-C4' energy: -78.612
flat angles P-C4'-P energy: -47.171
tors. eta vs tors. theta energy: -91.725
Dist. restrs. and SS energy: 7.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 171
Temperature: 1.028571
Total energy: -1139.737144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.737144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.810600 (E_RNA)
where:
Base-Base interactions energy: -813.263
where: short stacking energy: -317.885
Base-Backbone interact. energy: -0.742
local terms energy: -328.805506
where:
bonds (distance) C4'-P energy: -56.690
bonds (distance) P-C4' energy: -73.012
flat angles C4'-P-C4' energy: -68.038
flat angles P-C4'-P energy: -45.781
tors. eta vs tors. theta energy: -85.285
Dist. restrs. and SS energy: 3.073 (S_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: 171
Temperature: 1.092857
Total energy: -1054.787581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.787581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.769267 (E_RNA)
where:
Base-Base interactions energy: -744.856
where: short stacking energy: -305.185
Base-Backbone interact. energy: 0.072
local terms energy: -314.985194
where:
bonds (distance) C4'-P energy: -61.133
bonds (distance) P-C4' energy: -48.465
flat angles C4'-P-C4' energy: -67.201
flat angles P-C4'-P energy: -48.479
tors. eta vs tors. theta energy: -89.707
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: 5, replica: 6
=====================================
Write number: 171
Temperature: 1.157143
Total energy: -917.313437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.313437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.794351 (E_RNA)
where:
Base-Base interactions energy: -650.291
where: short stacking energy: -256.012
Base-Backbone interact. energy: -1.544
local terms energy: -275.959426
where:
bonds (distance) C4'-P energy: -51.204
bonds (distance) P-C4' energy: -59.234
flat angles C4'-P-C4' energy: -61.543
flat angles P-C4'-P energy: -35.310
tors. eta vs tors. theta energy: -68.668
Dist. restrs. and SS energy: 10.481 (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: 171
Temperature: 1.221429
Total energy: -979.671954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.671954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.445853 (E_RNA)
where:
Base-Base interactions energy: -699.886
where: short stacking energy: -281.647
Base-Backbone interact. energy: 1.695
local terms energy: -284.255110
where:
bonds (distance) C4'-P energy: -49.432
bonds (distance) P-C4' energy: -64.641
flat angles C4'-P-C4' energy: -61.978
flat angles P-C4'-P energy: -38.121
tors. eta vs tors. theta energy: -70.083
Dist. restrs. and SS energy: 2.774 (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: 1
=====================================
Write number: 171
Temperature: 1.285714
Total energy: -831.879449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.879449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.511012 (E_RNA)
where:
Base-Base interactions energy: -592.554
where: short stacking energy: -237.778
Base-Backbone interact. energy: -1.746
local terms energy: -247.210640
where:
bonds (distance) C4'-P energy: -40.404
bonds (distance) P-C4' energy: -42.216
flat angles C4'-P-C4' energy: -62.133
flat angles P-C4'-P energy: -38.276
tors. eta vs tors. theta energy: -64.182
Dist. restrs. and SS energy: 9.632 (S_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: 171
Temperature: 1.350000
Total energy: -772.687321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.687321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -790.441043 (E_RNA)
where:
Base-Base interactions energy: -551.074
where: short stacking energy: -226.768
Base-Backbone interact. energy: -0.314
local terms energy: -239.053279
where:
bonds (distance) C4'-P energy: -45.875
bonds (distance) P-C4' energy: -45.978
flat angles C4'-P-C4' energy: -55.638
flat angles P-C4'-P energy: -32.550
tors. eta vs tors. theta energy: -59.012
Dist. restrs. and SS energy: 17.754 (S_DIST_RNA)
chem. 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: -1228.916381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.916381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.104695 (E_RNA)
where:
Base-Base interactions energy: -847.740
where: short stacking energy: -361.041
Base-Backbone interact. energy: -0.483
local terms energy: -382.881485
where:
bonds (distance) C4'-P energy: -72.827
bonds (distance) P-C4' energy: -76.049
flat angles C4'-P-C4' energy: -78.935
flat angles P-C4'-P energy: -52.525
tors. eta vs tors. theta energy: -102.546
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: 2, replica: 2
=====================================
Write number: 172
Temperature: 0.964286
Total energy: -1125.176448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.176448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.103514 (E_RNA)
where:
Base-Base interactions energy: -793.039
where: short stacking energy: -345.498
Base-Backbone interact. energy: -1.130
local terms energy: -336.935352
where:
bonds (distance) C4'-P energy: -59.129
bonds (distance) P-C4' energy: -67.610
flat angles C4'-P-C4' energy: -72.511
flat angles P-C4'-P energy: -42.810
tors. eta vs tors. theta energy: -94.875
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: 3, replica: 3
=====================================
Write number: 172
Temperature: 1.028571
Total energy: -1073.442387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.442387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.986862 (E_RNA)
where:
Base-Base interactions energy: -747.431
where: short stacking energy: -304.287
Base-Backbone interact. energy: -0.820
local terms energy: -328.735732
where:
bonds (distance) C4'-P energy: -59.425
bonds (distance) P-C4' energy: -59.283
flat angles C4'-P-C4' energy: -69.112
flat angles P-C4'-P energy: -52.949
tors. eta vs tors. theta energy: -87.967
Dist. restrs. and SS energy: 3.544 (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: 4
=====================================
Write number: 172
Temperature: 1.092857
Total energy: -1121.259233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.259233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.173715 (E_RNA)
where:
Base-Base interactions energy: -785.995
where: short stacking energy: -321.308
Base-Backbone interact. energy: -0.108
local terms energy: -341.071022
where:
bonds (distance) C4'-P energy: -63.916
bonds (distance) P-C4' energy: -51.875
flat angles C4'-P-C4' energy: -77.043
flat angles P-C4'-P energy: -56.295
tors. eta vs tors. theta energy: -91.943
Dist. restrs. and SS energy: 5.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 172
Temperature: 1.157143
Total energy: -1026.248337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.248337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.172673 (E_RNA)
where:
Base-Base interactions energy: -715.056
where: short stacking energy: -289.167
Base-Backbone interact. energy: -1.484
local terms energy: -312.633265
where:
bonds (distance) C4'-P energy: -64.338
bonds (distance) P-C4' energy: -63.021
flat angles C4'-P-C4' energy: -62.397
flat angles P-C4'-P energy: -38.561
tors. eta vs tors. theta energy: -84.316
Dist. restrs. and SS energy: 2.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 172
Temperature: 1.221429
Total energy: -918.095254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.095254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.651837 (E_RNA)
where:
Base-Base interactions energy: -640.435
where: short stacking energy: -254.506
Base-Backbone interact. energy: 0.183
local terms energy: -287.399430
where:
bonds (distance) C4'-P energy: -68.850
bonds (distance) P-C4' energy: -46.131
flat angles C4'-P-C4' energy: -58.880
flat angles P-C4'-P energy: -37.666
tors. eta vs tors. theta energy: -75.873
Dist. restrs. and SS energy: 9.557 (S_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: 172
Temperature: 1.285714
Total energy: -826.518456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.518456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.244813 (E_RNA)
where:
Base-Base interactions energy: -575.012
where: short stacking energy: -230.229
Base-Backbone interact. energy: -0.031
local terms energy: -269.201642
where:
bonds (distance) C4'-P energy: -59.509
bonds (distance) P-C4' energy: -49.543
flat angles C4'-P-C4' energy: -64.301
flat angles P-C4'-P energy: -36.581
tors. eta vs tors. theta energy: -59.267
Dist. restrs. and SS energy: 17.726 (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: 1
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -764.196288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.196288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.379573 (E_RNA)
where:
Base-Base interactions energy: -538.586
where: short stacking energy: -218.286
Base-Backbone interact. energy: 1.889
local terms energy: -245.682507
where:
bonds (distance) C4'-P energy: -53.882
bonds (distance) P-C4' energy: -60.157
flat angles C4'-P-C4' energy: -42.592
flat angles P-C4'-P energy: -38.602
tors. eta vs tors. theta energy: -50.450
Dist. restrs. and SS energy: 18.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -1202.219900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.219900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.579218 (E_RNA)
where:
Base-Base interactions energy: -845.437
where: short stacking energy: -362.568
Base-Backbone interact. energy: -0.446
local terms energy: -357.695570
where:
bonds (distance) C4'-P energy: -63.881
bonds (distance) P-C4' energy: -68.845
flat angles C4'-P-C4' energy: -75.950
flat angles P-C4'-P energy: -52.979
tors. eta vs tors. theta energy: -96.042
Dist. restrs. and SS energy: 1.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 173
Temperature: 0.964286
Total energy: -1127.046672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.046672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.903506 (E_RNA)
where:
Base-Base interactions energy: -777.588
where: short stacking energy: -333.526
Base-Backbone interact. energy: -0.040
local terms energy: -355.276105
where:
bonds (distance) C4'-P energy: -66.824
bonds (distance) P-C4' energy: -70.096
flat angles C4'-P-C4' energy: -72.004
flat angles P-C4'-P energy: -50.067
tors. eta vs tors. theta energy: -96.284
Dist. restrs. and SS energy: 5.857 (S_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: 173
Temperature: 1.028571
Total energy: -1073.812906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.812906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.870673 (E_RNA)
where:
Base-Base interactions energy: -743.173
where: short stacking energy: -298.671
Base-Backbone interact. energy: -1.106
local terms energy: -332.590973
where:
bonds (distance) C4'-P energy: -59.542
bonds (distance) P-C4' energy: -62.893
flat angles C4'-P-C4' energy: -73.518
flat angles P-C4'-P energy: -49.848
tors. eta vs tors. theta energy: -86.791
Dist. restrs. and SS energy: 3.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 173
Temperature: 1.092857
Total energy: -1086.122236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.122236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.195078 (E_RNA)
where:
Base-Base interactions energy: -773.427
where: short stacking energy: -302.034
Base-Backbone interact. energy: -1.411
local terms energy: -314.357362
where:
bonds (distance) C4'-P energy: -62.981
bonds (distance) P-C4' energy: -67.121
flat angles C4'-P-C4' energy: -60.876
flat angles P-C4'-P energy: -42.585
tors. eta vs tors. theta energy: -80.795
Dist. restrs. and SS energy: 3.073 (S_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: 173
Temperature: 1.157143
Total energy: -1032.948831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.948831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.738355 (E_RNA)
where:
Base-Base interactions energy: -735.553
where: short stacking energy: -313.756
Base-Backbone interact. energy: 1.836
local terms energy: -302.021301
where:
bonds (distance) C4'-P energy: -58.117
bonds (distance) P-C4' energy: -64.738
flat angles C4'-P-C4' energy: -60.250
flat angles P-C4'-P energy: -34.848
tors. eta vs tors. theta energy: -84.069
Dist. restrs. and SS energy: 2.790 (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: 173
Temperature: 1.221429
Total energy: -886.081837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.081837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -889.993057 (E_RNA)
where:
Base-Base interactions energy: -613.543
where: short stacking energy: -228.698
Base-Backbone interact. energy: -1.012
local terms energy: -275.437954
where:
bonds (distance) C4'-P energy: -60.808
bonds (distance) P-C4' energy: -66.238
flat angles C4'-P-C4' energy: -54.884
flat angles P-C4'-P energy: -29.239
tors. eta vs tors. theta energy: -64.269
Dist. restrs. and SS energy: 3.911 (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: 173
Temperature: 1.285714
Total energy: -841.328851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.328851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.803176 (E_RNA)
where:
Base-Base interactions energy: -617.752
where: short stacking energy: -250.726
Base-Backbone interact. energy: 2.146
local terms energy: -241.197358
where:
bonds (distance) C4'-P energy: -43.096
bonds (distance) P-C4' energy: -48.333
flat angles C4'-P-C4' energy: -60.852
flat angles P-C4'-P energy: -27.465
tors. eta vs tors. theta energy: -61.451
Dist. restrs. and SS energy: 15.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -750.805894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.805894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -770.434991 (E_RNA)
where:
Base-Base interactions energy: -528.155
where: short stacking energy: -216.400
Base-Backbone interact. energy: 0.131
local terms energy: -242.410853
where:
bonds (distance) C4'-P energy: -59.084
bonds (distance) P-C4' energy: -39.018
flat angles C4'-P-C4' energy: -58.252
flat angles P-C4'-P energy: -32.908
tors. eta vs tors. theta energy: -53.149
Dist. restrs. and SS energy: 19.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -1221.556441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.556441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.982457 (E_RNA)
where:
Base-Base interactions energy: -861.513
where: short stacking energy: -361.061
Base-Backbone interact. energy: -0.863
local terms energy: -360.606180
where:
bonds (distance) C4'-P energy: -69.537
bonds (distance) P-C4' energy: -64.542
flat angles C4'-P-C4' energy: -71.790
flat angles P-C4'-P energy: -54.728
tors. eta vs tors. theta energy: -100.009
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 174
Temperature: 0.964286
Total energy: -1137.011524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.011524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.255707 (E_RNA)
where:
Base-Base interactions energy: -804.178
where: short stacking energy: -336.661
Base-Backbone interact. energy: 2.690
local terms energy: -341.272604
where:
bonds (distance) C4'-P energy: -65.007
bonds (distance) P-C4' energy: -71.775
flat angles C4'-P-C4' energy: -65.011
flat angles P-C4'-P energy: -44.986
tors. eta vs tors. theta energy: -94.494
Dist. restrs. and SS energy: 5.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 174
Temperature: 1.028571
Total energy: -1064.234827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.234827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.691300 (E_RNA)
where:
Base-Base interactions energy: -741.147
where: short stacking energy: -311.214
Base-Backbone interact. energy: -1.641
local terms energy: -323.903490
where:
bonds (distance) C4'-P energy: -60.991
bonds (distance) P-C4' energy: -66.545
flat angles C4'-P-C4' energy: -68.661
flat angles P-C4'-P energy: -45.023
tors. eta vs tors. theta energy: -82.683
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: 4, replica: 4
=====================================
Write number: 174
Temperature: 1.092857
Total energy: -1072.961049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.961049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.993162 (E_RNA)
where:
Base-Base interactions energy: -771.177
where: short stacking energy: -307.681
Base-Backbone interact. energy: -0.122
local terms energy: -304.694003
where:
bonds (distance) C4'-P energy: -58.765
bonds (distance) P-C4' energy: -46.140
flat angles C4'-P-C4' energy: -72.869
flat angles P-C4'-P energy: -51.546
tors. eta vs tors. theta energy: -75.374
Dist. restrs. and SS energy: 3.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 174
Temperature: 1.157143
Total energy: -1028.437987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.437987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.910817 (E_RNA)
where:
Base-Base interactions energy: -714.219
where: short stacking energy: -293.744
Base-Backbone interact. energy: -0.504
local terms energy: -319.187778
where:
bonds (distance) C4'-P energy: -67.294
bonds (distance) P-C4' energy: -62.906
flat angles C4'-P-C4' energy: -70.208
flat angles P-C4'-P energy: -42.355
tors. eta vs tors. theta energy: -76.424
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: 6, replica: 6
=====================================
Write number: 174
Temperature: 1.221429
Total energy: -906.811716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.811716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.281521 (E_RNA)
where:
Base-Base interactions energy: -661.445
where: short stacking energy: -246.416
Base-Backbone interact. energy: -0.907
local terms energy: -249.929889
where:
bonds (distance) C4'-P energy: -52.299
bonds (distance) P-C4' energy: -50.083
flat angles C4'-P-C4' energy: -48.813
flat angles P-C4'-P energy: -40.407
tors. eta vs tors. theta energy: -58.328
Dist. restrs. and SS energy: 5.470 (S_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: 174
Temperature: 1.285714
Total energy: -856.343899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.343899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.754465 (E_RNA)
where:
Base-Base interactions energy: -601.573
where: short stacking energy: -246.549
Base-Backbone interact. energy: -1.010
local terms energy: -266.171724
where:
bonds (distance) C4'-P energy: -51.774
bonds (distance) P-C4' energy: -69.115
flat angles C4'-P-C4' energy: -54.468
flat angles P-C4'-P energy: -33.746
tors. eta vs tors. theta energy: -57.069
Dist. restrs. and SS energy: 12.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -750.044712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -750.044712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.193030 (E_RNA)
where:
Base-Base interactions energy: -539.523
where: short stacking energy: -218.072
Base-Backbone interact. energy: 1.709
local terms energy: -235.378251
where:
bonds (distance) C4'-P energy: -55.240
bonds (distance) P-C4' energy: -42.241
flat angles C4'-P-C4' energy: -49.375
flat angles P-C4'-P energy: -37.149
tors. eta vs tors. theta energy: -51.373
Dist. restrs. and SS energy: 23.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -1211.295870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.295870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.324448 (E_RNA)
where:
Base-Base interactions energy: -862.462
where: short stacking energy: -355.950
Base-Backbone interact. energy: 1.157
local terms energy: -352.018712
where:
bonds (distance) C4'-P energy: -62.023
bonds (distance) P-C4' energy: -63.600
flat angles C4'-P-C4' energy: -78.460
flat angles P-C4'-P energy: -47.828
tors. eta vs tors. theta energy: -100.107
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 175
Temperature: 0.964286
Total energy: -1087.366096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.366096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.430836 (E_RNA)
where:
Base-Base interactions energy: -768.237
where: short stacking energy: -323.591
Base-Backbone interact. energy: -0.149
local terms energy: -321.405415
where:
bonds (distance) C4'-P energy: -53.054
bonds (distance) P-C4' energy: -65.549
flat angles C4'-P-C4' energy: -74.743
flat angles P-C4'-P energy: -43.910
tors. eta vs tors. theta energy: -84.149
Dist. restrs. and SS energy: 2.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 175
Temperature: 1.028571
Total energy: -1097.887030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.887030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.500987 (E_RNA)
where:
Base-Base interactions energy: -773.862
where: short stacking energy: -320.762
Base-Backbone interact. energy: -0.743
local terms energy: -328.896082
where:
bonds (distance) C4'-P energy: -64.035
bonds (distance) P-C4' energy: -67.377
flat angles C4'-P-C4' energy: -69.881
flat angles P-C4'-P energy: -39.602
tors. eta vs tors. theta energy: -88.002
Dist. restrs. and SS energy: 5.614 (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: 4
=====================================
Write number: 175
Temperature: 1.092857
Total energy: -1070.237270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.237270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.908080 (E_RNA)
where:
Base-Base interactions energy: -741.849
where: short stacking energy: -294.035
Base-Backbone interact. energy: -1.085
local terms energy: -332.973741
where:
bonds (distance) C4'-P energy: -65.546
bonds (distance) P-C4' energy: -68.910
flat angles C4'-P-C4' energy: -75.099
flat angles P-C4'-P energy: -39.719
tors. eta vs tors. theta energy: -83.699
Dist. restrs. and SS energy: 5.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 175
Temperature: 1.157143
Total energy: -1043.804987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.804987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.098057 (E_RNA)
where:
Base-Base interactions energy: -746.669
where: short stacking energy: -317.784
Base-Backbone interact. energy: 1.597
local terms energy: -303.025795
where:
bonds (distance) C4'-P energy: -60.187
bonds (distance) P-C4' energy: -56.233
flat angles C4'-P-C4' energy: -66.677
flat angles P-C4'-P energy: -37.879
tors. eta vs tors. theta energy: -82.050
Dist. restrs. and SS energy: 4.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 175
Temperature: 1.221429
Total energy: -870.307679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.307679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.136917 (E_RNA)
where:
Base-Base interactions energy: -619.691
where: short stacking energy: -251.457
Base-Backbone interact. energy: -0.206
local terms energy: -263.239830
where:
bonds (distance) C4'-P energy: -50.698
bonds (distance) P-C4' energy: -57.790
flat angles C4'-P-C4' energy: -44.984
flat angles P-C4'-P energy: -43.830
tors. eta vs tors. theta energy: -65.938
Dist. restrs. and SS energy: 12.829 (S_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: 175
Temperature: 1.285714
Total energy: -817.243199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.243199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.552011 (E_RNA)
where:
Base-Base interactions energy: -574.365
where: short stacking energy: -238.889
Base-Backbone interact. energy: -0.532
local terms energy: -257.655799
where:
bonds (distance) C4'-P energy: -58.915
bonds (distance) P-C4' energy: -53.793
flat angles C4'-P-C4' energy: -63.423
flat angles P-C4'-P energy: -21.110
tors. eta vs tors. theta energy: -60.416
Dist. restrs. and SS energy: 15.309 (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: 1
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -755.356844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.356844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -762.578326 (E_RNA)
where:
Base-Base interactions energy: -533.205
where: short stacking energy: -202.116
Base-Backbone interact. energy: 0.115
local terms energy: -229.488347
where:
bonds (distance) C4'-P energy: -46.669
bonds (distance) P-C4' energy: -52.153
flat angles C4'-P-C4' energy: -38.945
flat angles P-C4'-P energy: -41.987
tors. eta vs tors. theta energy: -49.734
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: 7
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -1217.713447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.713447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.243442 (E_RNA)
where:
Base-Base interactions energy: -858.785
where: short stacking energy: -350.547
Base-Backbone interact. energy: -0.630
local terms energy: -359.828236
where:
bonds (distance) C4'-P energy: -64.865
bonds (distance) P-C4' energy: -74.001
flat angles C4'-P-C4' energy: -71.444
flat angles P-C4'-P energy: -54.575
tors. eta vs tors. theta energy: -94.943
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 176
Temperature: 0.964286
Total energy: -1085.135319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.135319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.560655 (E_RNA)
where:
Base-Base interactions energy: -759.264
where: short stacking energy: -299.938
Base-Backbone interact. energy: -1.249
local terms energy: -326.067740
where:
bonds (distance) C4'-P energy: -61.054
bonds (distance) P-C4' energy: -70.837
flat angles C4'-P-C4' energy: -71.093
flat angles P-C4'-P energy: -46.723
tors. eta vs tors. theta energy: -76.362
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 176
Temperature: 1.028571
Total energy: -1082.099057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.099057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.093914 (E_RNA)
where:
Base-Base interactions energy: -761.150
where: short stacking energy: -327.266
Base-Backbone interact. energy: -1.243
local terms energy: -324.700550
where:
bonds (distance) C4'-P energy: -67.128
bonds (distance) P-C4' energy: -53.074
flat angles C4'-P-C4' energy: -72.034
flat angles P-C4'-P energy: -39.692
tors. eta vs tors. theta energy: -92.773
Dist. restrs. and SS energy: 4.995 (S_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: 176
Temperature: 1.092857
Total energy: -1095.892401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.892401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.301681 (E_RNA)
where:
Base-Base interactions energy: -773.270
where: short stacking energy: -306.160
Base-Backbone interact. energy: -1.668
local terms energy: -324.363227
where:
bonds (distance) C4'-P energy: -53.672
bonds (distance) P-C4' energy: -64.363
flat angles C4'-P-C4' energy: -78.284
flat angles P-C4'-P energy: -43.280
tors. eta vs tors. theta energy: -84.765
Dist. restrs. and SS energy: 3.409 (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: 176
Temperature: 1.157143
Total energy: -1020.231791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.231791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.595474 (E_RNA)
where:
Base-Base interactions energy: -728.838
where: short stacking energy: -291.020
Base-Backbone interact. energy: -0.692
local terms energy: -293.065080
where:
bonds (distance) C4'-P energy: -56.915
bonds (distance) P-C4' energy: -60.593
flat angles C4'-P-C4' energy: -59.605
flat angles P-C4'-P energy: -37.076
tors. eta vs tors. theta energy: -78.876
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: 6, replica: 6
=====================================
Write number: 176
Temperature: 1.221429
Total energy: -933.106450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.106450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.099564 (E_RNA)
where:
Base-Base interactions energy: -655.160
where: short stacking energy: -261.759
Base-Backbone interact. energy: -1.684
local terms energy: -282.255975
where:
bonds (distance) C4'-P energy: -51.967
bonds (distance) P-C4' energy: -53.404
flat angles C4'-P-C4' energy: -68.082
flat angles P-C4'-P energy: -32.056
tors. eta vs tors. theta energy: -76.747
Dist. restrs. and SS energy: 5.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 176
Temperature: 1.285714
Total energy: -861.851590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.851590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.969456 (E_RNA)
where:
Base-Base interactions energy: -612.366
where: short stacking energy: -248.966
Base-Backbone interact. energy: -0.657
local terms energy: -260.946687
where:
bonds (distance) C4'-P energy: -52.815
bonds (distance) P-C4' energy: -62.032
flat angles C4'-P-C4' energy: -53.513
flat angles P-C4'-P energy: -35.392
tors. eta vs tors. theta energy: -57.196
Dist. restrs. and SS energy: 12.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -838.550209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -838.550209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.678777 (E_RNA)
where:
Base-Base interactions energy: -594.148
where: short stacking energy: -218.409
Base-Backbone interact. energy: 1.998
local terms energy: -260.528798
where:
bonds (distance) C4'-P energy: -61.986
bonds (distance) P-C4' energy: -46.537
flat angles C4'-P-C4' energy: -62.704
flat angles P-C4'-P energy: -39.191
tors. eta vs tors. theta energy: -50.111
Dist. restrs. and SS energy: 14.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -1232.190442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.190442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.579537 (E_RNA)
where:
Base-Base interactions energy: -885.274
where: short stacking energy: -358.330
Base-Backbone interact. energy: -0.378
local terms energy: -347.928092
where:
bonds (distance) C4'-P energy: -66.404
bonds (distance) P-C4' energy: -68.802
flat angles C4'-P-C4' energy: -71.097
flat angles P-C4'-P energy: -47.250
tors. eta vs tors. theta energy: -94.376
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: 2, replica: 3
=====================================
Write number: 177
Temperature: 0.964286
Total energy: -1078.988485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.988485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.494459 (E_RNA)
where:
Base-Base interactions energy: -753.852
where: short stacking energy: -296.400
Base-Backbone interact. energy: -1.807
local terms energy: -325.230745
where:
bonds (distance) C4'-P energy: -65.528
bonds (distance) P-C4' energy: -63.267
flat angles C4'-P-C4' energy: -73.177
flat angles P-C4'-P energy: -44.860
tors. eta vs tors. theta energy: -78.400
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 177
Temperature: 1.028571
Total energy: -1088.180208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.180208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.465673 (E_RNA)
where:
Base-Base interactions energy: -760.730
where: short stacking energy: -310.341
Base-Backbone interact. energy: -0.256
local terms energy: -329.479741
where:
bonds (distance) C4'-P energy: -63.072
bonds (distance) P-C4' energy: -57.891
flat angles C4'-P-C4' energy: -68.291
flat angles P-C4'-P energy: -53.772
tors. eta vs tors. theta energy: -86.454
Dist. restrs. and SS energy: 2.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 177
Temperature: 1.092857
Total energy: -1107.438613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.438613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.162817 (E_RNA)
where:
Base-Base interactions energy: -792.448
where: short stacking energy: -307.078
Base-Backbone interact. energy: 0.858
local terms energy: -319.573473
where:
bonds (distance) C4'-P energy: -59.834
bonds (distance) P-C4' energy: -66.931
flat angles C4'-P-C4' energy: -63.859
flat angles P-C4'-P energy: -45.939
tors. eta vs tors. theta energy: -83.011
Dist. restrs. and SS energy: 3.724 (S_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: 177
Temperature: 1.157143
Total energy: -1024.128433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.128433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.718971 (E_RNA)
where:
Base-Base interactions energy: -718.337
where: short stacking energy: -303.697
Base-Backbone interact. energy: -0.657
local terms energy: -308.724745
where:
bonds (distance) C4'-P energy: -55.257
bonds (distance) P-C4' energy: -61.211
flat angles C4'-P-C4' energy: -66.392
flat angles P-C4'-P energy: -47.629
tors. eta vs tors. theta energy: -78.236
Dist. restrs. and SS energy: 3.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 177
Temperature: 1.221429
Total energy: -903.024557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.024557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.169577 (E_RNA)
where:
Base-Base interactions energy: -615.133
where: short stacking energy: -229.747
Base-Backbone interact. energy: 0.896
local terms energy: -296.932085
where:
bonds (distance) C4'-P energy: -51.276
bonds (distance) P-C4' energy: -68.301
flat angles C4'-P-C4' energy: -75.623
flat angles P-C4'-P energy: -46.659
tors. eta vs tors. theta energy: -55.073
Dist. restrs. and SS energy: 8.145 (S_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: 1.285714
Total energy: -845.766356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -845.766356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.662401 (E_RNA)
where:
Base-Base interactions energy: -609.004
where: short stacking energy: -237.526
Base-Backbone interact. energy: -0.348
local terms energy: -251.310758
where:
bonds (distance) C4'-P energy: -57.513
bonds (distance) P-C4' energy: -54.816
flat angles C4'-P-C4' energy: -53.682
flat angles P-C4'-P energy: -30.569
tors. eta vs tors. theta energy: -54.731
Dist. restrs. and SS energy: 14.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -771.289684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.289684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.441577 (E_RNA)
where:
Base-Base interactions energy: -555.976
where: short stacking energy: -202.121
Base-Backbone interact. energy: -2.367
local terms energy: -228.098436
where:
bonds (distance) C4'-P energy: -41.580
bonds (distance) P-C4' energy: -61.328
flat angles C4'-P-C4' energy: -63.923
flat angles P-C4'-P energy: -28.906
tors. eta vs tors. theta energy: -32.361
Dist. restrs. and SS energy: 15.152 (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: 7
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -1217.503263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.503263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.717676 (E_RNA)
where:
Base-Base interactions energy: -845.235
where: short stacking energy: -343.089
Base-Backbone interact. energy: -2.060
local terms energy: -372.422710
where:
bonds (distance) C4'-P energy: -70.296
bonds (distance) P-C4' energy: -68.876
flat angles C4'-P-C4' energy: -79.663
flat angles P-C4'-P energy: -56.624
tors. eta vs tors. theta energy: -96.964
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 178
Temperature: 0.964286
Total energy: -1090.591096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.591096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.505974 (E_RNA)
where:
Base-Base interactions energy: -753.976
where: short stacking energy: -307.122
Base-Backbone interact. energy: -0.085
local terms energy: -340.445482
where:
bonds (distance) C4'-P energy: -62.632
bonds (distance) P-C4' energy: -67.394
flat angles C4'-P-C4' energy: -69.977
flat angles P-C4'-P energy: -52.426
tors. eta vs tors. theta energy: -88.017
Dist. restrs. and SS energy: 3.915 (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: 4
=====================================
Write number: 178
Temperature: 1.028571
Total energy: -1150.581128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.581128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.613018 (E_RNA)
where:
Base-Base interactions energy: -823.436
where: short stacking energy: -332.080
Base-Backbone interact. energy: 0.453
local terms energy: -331.630293
where:
bonds (distance) C4'-P energy: -64.880
bonds (distance) P-C4' energy: -64.530
flat angles C4'-P-C4' energy: -70.887
flat angles P-C4'-P energy: -41.643
tors. eta vs tors. theta energy: -89.690
Dist. restrs. and SS energy: 4.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 178
Temperature: 1.092857
Total energy: -1046.947127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.947127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.628026 (E_RNA)
where:
Base-Base interactions energy: -736.306
where: short stacking energy: -299.182
Base-Backbone interact. energy: -0.486
local terms energy: -314.835353
where:
bonds (distance) C4'-P energy: -58.467
bonds (distance) P-C4' energy: -58.869
flat angles C4'-P-C4' energy: -66.086
flat angles P-C4'-P energy: -44.274
tors. eta vs tors. theta energy: -87.140
Dist. restrs. and SS energy: 4.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 178
Temperature: 1.157143
Total energy: -1043.345448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.345448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.645729 (E_RNA)
where:
Base-Base interactions energy: -742.898
where: short stacking energy: -302.233
Base-Backbone interact. energy: -1.183
local terms energy: -302.564821
where:
bonds (distance) C4'-P energy: -43.200
bonds (distance) P-C4' energy: -64.785
flat angles C4'-P-C4' energy: -73.311
flat angles P-C4'-P energy: -41.864
tors. eta vs tors. theta energy: -79.405
Dist. restrs. and SS energy: 3.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 178
Temperature: 1.221429
Total energy: -850.366656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.366656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.181760 (E_RNA)
where:
Base-Base interactions energy: -623.884
where: short stacking energy: -224.109
Base-Backbone interact. energy: 0.816
local terms energy: -237.114205
where:
bonds (distance) C4'-P energy: -44.298
bonds (distance) P-C4' energy: -64.632
flat angles C4'-P-C4' energy: -51.202
flat angles P-C4'-P energy: -23.772
tors. eta vs tors. theta energy: -53.211
Dist. restrs. and SS energy: 9.815 (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: 8
=====================================
Write number: 178
Temperature: 1.285714
Total energy: -883.803097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -883.803097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -895.789891 (E_RNA)
where:
Base-Base interactions energy: -613.080
where: short stacking energy: -249.640
Base-Backbone interact. energy: -0.709
local terms energy: -282.000251
where:
bonds (distance) C4'-P energy: -60.255
bonds (distance) P-C4' energy: -53.422
flat angles C4'-P-C4' energy: -56.998
flat angles P-C4'-P energy: -41.948
tors. eta vs tors. theta energy: -69.377
Dist. restrs. and SS energy: 11.987 (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: 1
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -774.153818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.153818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.951317 (E_RNA)
where:
Base-Base interactions energy: -551.284
where: short stacking energy: -210.805
Base-Backbone interact. energy: -0.845
local terms energy: -235.822769
where:
bonds (distance) C4'-P energy: -42.787
bonds (distance) P-C4' energy: -57.888
flat angles C4'-P-C4' energy: -59.921
flat angles P-C4'-P energy: -26.157
tors. eta vs tors. theta energy: -49.069
Dist. restrs. and SS energy: 13.797 (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: 179
Temperature: 0.900000
Total energy: -1229.329099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.329099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.756485 (E_RNA)
where:
Base-Base interactions energy: -879.723
where: short stacking energy: -359.622
Base-Backbone interact. energy: -0.670
local terms energy: -350.363577
where:
bonds (distance) C4'-P energy: -63.142
bonds (distance) P-C4' energy: -69.533
flat angles C4'-P-C4' energy: -71.849
flat angles P-C4'-P energy: -47.729
tors. eta vs tors. theta energy: -98.110
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 179
Temperature: 0.964286
Total energy: -1144.534818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.534818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.621707 (E_RNA)
where:
Base-Base interactions energy: -816.496
where: short stacking energy: -329.792
Base-Backbone interact. energy: -0.287
local terms energy: -330.838455
where:
bonds (distance) C4'-P energy: -68.314
bonds (distance) P-C4' energy: -61.786
flat angles C4'-P-C4' energy: -72.344
flat angles P-C4'-P energy: -45.445
tors. eta vs tors. theta energy: -82.950
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: 3, replica: 3
=====================================
Write number: 179
Temperature: 1.028571
Total energy: -1075.275952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.275952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.234883 (E_RNA)
where:
Base-Base interactions energy: -738.633
where: short stacking energy: -290.094
Base-Backbone interact. energy: -1.106
local terms energy: -337.495419
where:
bonds (distance) C4'-P energy: -61.514
bonds (distance) P-C4' energy: -70.782
flat angles C4'-P-C4' energy: -76.819
flat angles P-C4'-P energy: -54.319
tors. eta vs tors. theta energy: -74.061
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: 4, replica: 5
=====================================
Write number: 179
Temperature: 1.092857
Total energy: -1034.573755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.573755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.113805 (E_RNA)
where:
Base-Base interactions energy: -722.039
where: short stacking energy: -304.768
Base-Backbone interact. energy: -0.993
local terms energy: -315.082684
where:
bonds (distance) C4'-P energy: -71.104
bonds (distance) P-C4' energy: -56.133
flat angles C4'-P-C4' energy: -69.744
flat angles P-C4'-P energy: -39.057
tors. eta vs tors. theta energy: -79.044
Dist. restrs. and SS energy: 3.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 179
Temperature: 1.157143
Total energy: -1013.469640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.469640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.067050 (E_RNA)
where:
Base-Base interactions energy: -720.788
where: short stacking energy: -307.265
Base-Backbone interact. energy: -0.487
local terms energy: -299.792127
where:
bonds (distance) C4'-P energy: -50.872
bonds (distance) P-C4' energy: -57.783
flat angles C4'-P-C4' energy: -63.331
flat angles P-C4'-P energy: -43.006
tors. eta vs tors. theta energy: -84.800
Dist. restrs. and SS energy: 7.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 179
Temperature: 1.221429
Total energy: -900.925572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.925572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.765018 (E_RNA)
where:
Base-Base interactions energy: -648.517
where: short stacking energy: -254.150
Base-Backbone interact. energy: -0.123
local terms energy: -264.124682
where:
bonds (distance) C4'-P energy: -48.943
bonds (distance) P-C4' energy: -59.279
flat angles C4'-P-C4' energy: -59.759
flat angles P-C4'-P energy: -40.943
tors. eta vs tors. theta energy: -55.200
Dist. restrs. and SS energy: 11.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 179
Temperature: 1.285714
Total energy: -868.000629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.000629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.087641 (E_RNA)
where:
Base-Base interactions energy: -614.907
where: short stacking energy: -225.180
Base-Backbone interact. energy: 0.553
local terms energy: -258.733229
where:
bonds (distance) C4'-P energy: -56.406
bonds (distance) P-C4' energy: -57.257
flat angles C4'-P-C4' energy: -54.196
flat angles P-C4'-P energy: -34.144
tors. eta vs tors. theta energy: -56.730
Dist. restrs. and SS energy: 5.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -788.988524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.988524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.363128 (E_RNA)
where:
Base-Base interactions energy: -552.307
where: short stacking energy: -207.328
Base-Backbone interact. energy: -0.638
local terms energy: -253.418519
where:
bonds (distance) C4'-P energy: -51.620
bonds (distance) P-C4' energy: -56.067
flat angles C4'-P-C4' energy: -57.612
flat angles P-C4'-P energy: -38.541
tors. eta vs tors. theta energy: -49.579
Dist. restrs. and SS energy: 17.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -1218.035387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.035387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.239592 (E_RNA)
where:
Base-Base interactions energy: -866.387
where: short stacking energy: -353.193
Base-Backbone interact. energy: 2.878
local terms energy: -357.139315
where:
bonds (distance) C4'-P energy: -68.260
bonds (distance) P-C4' energy: -70.090
flat angles C4'-P-C4' energy: -71.133
flat angles P-C4'-P energy: -54.137
tors. eta vs tors. theta energy: -93.518
Dist. restrs. and SS energy: 2.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 180
Temperature: 0.964286
Total energy: -1154.679767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.679767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.593868 (E_RNA)
where:
Base-Base interactions energy: -809.226
where: short stacking energy: -335.838
Base-Backbone interact. energy: -3.207
local terms energy: -346.161198
where:
bonds (distance) C4'-P energy: -64.134
bonds (distance) P-C4' energy: -65.660
flat angles C4'-P-C4' energy: -79.946
flat angles P-C4'-P energy: -48.961
tors. eta vs tors. theta energy: -87.460
Dist. restrs. and SS energy: 3.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 180
Temperature: 1.028571
Total energy: -1066.709633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.709633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.040996 (E_RNA)
where:
Base-Base interactions energy: -746.070
where: short stacking energy: -299.894
Base-Backbone interact. energy: -2.348
local terms energy: -321.916284
where:
bonds (distance) C4'-P energy: -58.648
bonds (distance) P-C4' energy: -64.135
flat angles C4'-P-C4' energy: -60.202
flat angles P-C4'-P energy: -57.782
tors. eta vs tors. theta energy: -81.149
Dist. restrs. and SS energy: 3.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 180
Temperature: 1.092857
Total energy: -1040.343549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.343549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.072764 (E_RNA)
where:
Base-Base interactions energy: -730.840
where: short stacking energy: -300.807
Base-Backbone interact. energy: -0.245
local terms energy: -312.987513
where:
bonds (distance) C4'-P energy: -60.343
bonds (distance) P-C4' energy: -50.700
flat angles C4'-P-C4' energy: -66.928
flat angles P-C4'-P energy: -50.263
tors. eta vs tors. theta energy: -84.754
Dist. restrs. and SS energy: 3.729 (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: 2
=====================================
Write number: 180
Temperature: 1.157143
Total energy: -1030.387351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.387351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.262576 (E_RNA)
where:
Base-Base interactions energy: -735.684
where: short stacking energy: -299.200
Base-Backbone interact. energy: 0.539
local terms energy: -301.117907
where:
bonds (distance) C4'-P energy: -66.366
bonds (distance) P-C4' energy: -48.737
flat angles C4'-P-C4' energy: -64.971
flat angles P-C4'-P energy: -33.308
tors. eta vs tors. theta energy: -87.736
Dist. restrs. and SS energy: 5.875 (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: 8
=====================================
Write number: 180
Temperature: 1.221429
Total energy: -880.241787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.241787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.662224 (E_RNA)
where:
Base-Base interactions energy: -633.475
where: short stacking energy: -249.246
Base-Backbone interact. energy: -0.630
local terms energy: -257.557300
where:
bonds (distance) C4'-P energy: -59.214
bonds (distance) P-C4' energy: -42.145
flat angles C4'-P-C4' energy: -57.096
flat angles P-C4'-P energy: -44.434
tors. eta vs tors. theta energy: -54.668
Dist. restrs. and SS energy: 11.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 180
Temperature: 1.285714
Total energy: -865.851205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.851205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.250307 (E_RNA)
where:
Base-Base interactions energy: -610.448
where: short stacking energy: -247.684
Base-Backbone interact. energy: 0.707
local terms energy: -268.509557
where:
bonds (distance) C4'-P energy: -51.402
bonds (distance) P-C4' energy: -51.204
flat angles C4'-P-C4' energy: -62.151
flat angles P-C4'-P energy: -45.787
tors. eta vs tors. theta energy: -57.966
Dist. restrs. and SS energy: 12.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -792.181656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.181656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.079235 (E_RNA)
where:
Base-Base interactions energy: -572.260
where: short stacking energy: -227.580
Base-Backbone interact. energy: -1.146
local terms energy: -232.673576
where:
bonds (distance) C4'-P energy: -50.084
bonds (distance) P-C4' energy: -34.201
flat angles C4'-P-C4' energy: -64.301
flat angles P-C4'-P energy: -28.372
tors. eta vs tors. theta energy: -55.716
Dist. restrs. and SS energy: 13.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -1217.163040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.163040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.080118 (E_RNA)
where:
Base-Base interactions energy: -875.216
where: short stacking energy: -353.121
Base-Backbone interact. energy: -1.943
local terms energy: -343.587794
where:
bonds (distance) C4'-P energy: -61.919
bonds (distance) P-C4' energy: -62.391
flat angles C4'-P-C4' energy: -73.161
flat angles P-C4'-P energy: -53.817
tors. eta vs tors. theta energy: -92.300
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 181
Temperature: 0.964286
Total energy: -1155.034577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.034577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.122011 (E_RNA)
where:
Base-Base interactions energy: -828.422
where: short stacking energy: -332.357
Base-Backbone interact. energy: 4.387
local terms energy: -335.040218
where:
bonds (distance) C4'-P energy: -54.231
bonds (distance) P-C4' energy: -67.550
flat angles C4'-P-C4' energy: -73.354
flat angles P-C4'-P energy: -48.131
tors. eta vs tors. theta energy: -91.774
Dist. restrs. and SS energy: 3.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 181
Temperature: 1.028571
Total energy: -1079.928751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.928751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.078397 (E_RNA)
where:
Base-Base interactions energy: -765.002
where: short stacking energy: -301.827
Base-Backbone interact. energy: -1.416
local terms energy: -315.660237
where:
bonds (distance) C4'-P energy: -53.547
bonds (distance) P-C4' energy: -70.638
flat angles C4'-P-C4' energy: -71.419
flat angles P-C4'-P energy: -39.201
tors. eta vs tors. theta energy: -80.855
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: 4, replica: 5
=====================================
Write number: 181
Temperature: 1.092857
Total energy: -1037.356035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.356035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.917821 (E_RNA)
where:
Base-Base interactions energy: -737.038
where: short stacking energy: -296.919
Base-Backbone interact. energy: 3.623
local terms energy: -307.502954
where:
bonds (distance) C4'-P energy: -47.218
bonds (distance) P-C4' energy: -66.352
flat angles C4'-P-C4' energy: -72.264
flat angles P-C4'-P energy: -43.838
tors. eta vs tors. theta energy: -77.831
Dist. restrs. and SS energy: 3.562 (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: 2
=====================================
Write number: 181
Temperature: 1.157143
Total energy: -1017.998716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.998716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.678795 (E_RNA)
where:
Base-Base interactions energy: -725.670
where: short stacking energy: -298.431
Base-Backbone interact. energy: 0.830
local terms energy: -301.838580
where:
bonds (distance) C4'-P energy: -49.983
bonds (distance) P-C4' energy: -65.461
flat angles C4'-P-C4' energy: -70.245
flat angles P-C4'-P energy: -41.430
tors. eta vs tors. theta energy: -74.718
Dist. restrs. and SS energy: 8.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 181
Temperature: 1.221429
Total energy: -897.996368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.996368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.742575 (E_RNA)
where:
Base-Base interactions energy: -636.166
where: short stacking energy: -270.676
Base-Backbone interact. energy: 1.942
local terms energy: -276.519380
where:
bonds (distance) C4'-P energy: -57.607
bonds (distance) P-C4' energy: -61.747
flat angles C4'-P-C4' energy: -54.428
flat angles P-C4'-P energy: -36.885
tors. eta vs tors. theta energy: -65.853
Dist. restrs. and SS energy: 12.746 (S_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: 1.285714
Total energy: -829.853014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.853014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.950071 (E_RNA)
where:
Base-Base interactions energy: -598.840
where: short stacking energy: -246.392
Base-Backbone interact. energy: 8.612
local terms energy: -252.722202
where:
bonds (distance) C4'-P energy: -41.974
bonds (distance) P-C4' energy: -49.754
flat angles C4'-P-C4' energy: -65.103
flat angles P-C4'-P energy: -33.000
tors. eta vs tors. theta energy: -62.891
Dist. restrs. and SS energy: 13.097 (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: 1
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -802.016244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.016244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.384471 (E_RNA)
where:
Base-Base interactions energy: -573.521
where: short stacking energy: -226.303
Base-Backbone interact. energy: -0.864
local terms energy: -244.076471
where:
bonds (distance) C4'-P energy: -54.608
bonds (distance) P-C4' energy: -59.149
flat angles C4'-P-C4' energy: -51.948
flat angles P-C4'-P energy: -33.535
tors. eta vs tors. theta energy: -44.837
Dist. restrs. and SS energy: 15.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -1222.423023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.423023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.842166 (E_RNA)
where:
Base-Base interactions energy: -874.397
where: short stacking energy: -352.840
Base-Backbone interact. energy: -0.619
local terms energy: -349.083762
where:
bonds (distance) C4'-P energy: -64.697
bonds (distance) P-C4' energy: -65.787
flat angles C4'-P-C4' energy: -71.337
flat angles P-C4'-P energy: -51.187
tors. eta vs tors. theta energy: -96.075
Dist. restrs. and SS energy: 1.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 182
Temperature: 0.964286
Total energy: -1189.734960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.734960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.425455 (E_RNA)
where:
Base-Base interactions energy: -850.536
where: short stacking energy: -346.192
Base-Backbone interact. energy: -2.204
local terms energy: -343.941514
where:
bonds (distance) C4'-P energy: -56.444
bonds (distance) P-C4' energy: -74.630
flat angles C4'-P-C4' energy: -69.475
flat angles P-C4'-P energy: -54.397
tors. eta vs tors. theta energy: -88.994
Dist. restrs. and SS energy: 3.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.256 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 182
Temperature: 1.028571
Total energy: -1059.529661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.529661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.611642 (E_RNA)
where:
Base-Base interactions energy: -748.719
where: short stacking energy: -300.034
Base-Backbone interact. energy: -0.888
local terms energy: -312.005400
where:
bonds (distance) C4'-P energy: -51.816
bonds (distance) P-C4' energy: -71.984
flat angles C4'-P-C4' energy: -72.541
flat angles P-C4'-P energy: -36.033
tors. eta vs tors. theta energy: -79.632
Dist. restrs. and SS energy: 2.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 182
Temperature: 1.092857
Total energy: -1011.368890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.368890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.438800 (E_RNA)
where:
Base-Base interactions energy: -712.463
where: short stacking energy: -279.321
Base-Backbone interact. energy: -0.338
local terms energy: -303.637722
where:
bonds (distance) C4'-P energy: -52.576
bonds (distance) P-C4' energy: -65.253
flat angles C4'-P-C4' energy: -65.648
flat angles P-C4'-P energy: -48.070
tors. eta vs tors. theta energy: -72.091
Dist. restrs. and SS energy: 5.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 182
Temperature: 1.157143
Total energy: -1011.065303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.065303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.124362 (E_RNA)
where:
Base-Base interactions energy: -712.596
where: short stacking energy: -266.561
Base-Backbone interact. energy: -0.881
local terms energy: -300.647406
where:
bonds (distance) C4'-P energy: -58.549
bonds (distance) P-C4' energy: -56.490
flat angles C4'-P-C4' energy: -69.065
flat angles P-C4'-P energy: -46.909
tors. eta vs tors. theta energy: -69.635
Dist. restrs. and SS energy: 3.059 (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: 6
=====================================
Write number: 182
Temperature: 1.221429
Total energy: -889.704625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.704625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.383362 (E_RNA)
where:
Base-Base interactions energy: -621.502
where: short stacking energy: -273.025
Base-Backbone interact. energy: 1.140
local terms energy: -280.020780
where:
bonds (distance) C4'-P energy: -46.880
bonds (distance) P-C4' energy: -60.069
flat angles C4'-P-C4' energy: -62.747
flat angles P-C4'-P energy: -32.284
tors. eta vs tors. theta energy: -78.041
Dist. restrs. and SS energy: 10.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 182
Temperature: 1.285714
Total energy: -833.483591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.483591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.136825 (E_RNA)
where:
Base-Base interactions energy: -597.229
where: short stacking energy: -238.654
Base-Backbone interact. energy: -2.739
local terms energy: -245.234112
where:
bonds (distance) C4'-P energy: -47.836
bonds (distance) P-C4' energy: -45.138
flat angles C4'-P-C4' energy: -61.980
flat angles P-C4'-P energy: -32.378
tors. eta vs tors. theta energy: -57.902
Dist. restrs. and SS energy: 11.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -812.873453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.873453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.775236 (E_RNA)
where:
Base-Base interactions energy: -580.145
where: short stacking energy: -240.776
Base-Backbone interact. energy: -0.024
local terms energy: -248.605786
where:
bonds (distance) C4'-P energy: -57.275
bonds (distance) P-C4' energy: -50.066
flat angles C4'-P-C4' energy: -48.472
flat angles P-C4'-P energy: -34.564
tors. eta vs tors. theta energy: -58.229
Dist. restrs. and SS energy: 15.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -1246.885836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.885836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.241294 (E_RNA)
where:
Base-Base interactions energy: -890.186
where: short stacking energy: -363.077
Base-Backbone interact. energy: 3.208
local terms energy: -361.263642
where:
bonds (distance) C4'-P energy: -69.638
bonds (distance) P-C4' energy: -79.163
flat angles C4'-P-C4' energy: -68.353
flat angles P-C4'-P energy: -48.941
tors. eta vs tors. theta energy: -95.169
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: 2, replica: 4
=====================================
Write number: 183
Temperature: 0.964286
Total energy: -1181.494985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.494985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.410606 (E_RNA)
where:
Base-Base interactions energy: -855.621
where: short stacking energy: -347.120
Base-Backbone interact. energy: -1.172
local terms energy: -331.617347
where:
bonds (distance) C4'-P energy: -58.734
bonds (distance) P-C4' energy: -61.803
flat angles C4'-P-C4' energy: -70.964
flat angles P-C4'-P energy: -45.972
tors. eta vs tors. theta energy: -94.144
Dist. restrs. and SS energy: 6.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 183
Temperature: 1.028571
Total energy: -1044.973887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.973887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.954877 (E_RNA)
where:
Base-Base interactions energy: -735.270
where: short stacking energy: -298.207
Base-Backbone interact. energy: -1.146
local terms energy: -312.538106
where:
bonds (distance) C4'-P energy: -61.019
bonds (distance) P-C4' energy: -59.115
flat angles C4'-P-C4' energy: -69.053
flat angles P-C4'-P energy: -47.728
tors. eta vs tors. theta energy: -75.624
Dist. restrs. and SS energy: 3.981 (S_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: 183
Temperature: 1.092857
Total energy: -1007.730811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.730811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.096924 (E_RNA)
where:
Base-Base interactions energy: -701.153
where: short stacking energy: -273.596
Base-Backbone interact. energy: -0.262
local terms energy: -310.681376
where:
bonds (distance) C4'-P energy: -60.332
bonds (distance) P-C4' energy: -73.155
flat angles C4'-P-C4' energy: -58.167
flat angles P-C4'-P energy: -44.791
tors. eta vs tors. theta energy: -74.236
Dist. restrs. and SS energy: 4.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 183
Temperature: 1.157143
Total energy: -997.333080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.333080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.154726 (E_RNA)
where:
Base-Base interactions energy: -704.040
where: short stacking energy: -275.793
Base-Backbone interact. energy: -1.288
local terms energy: -294.826822
where:
bonds (distance) C4'-P energy: -47.292
bonds (distance) P-C4' energy: -62.971
flat angles C4'-P-C4' energy: -67.091
flat angles P-C4'-P energy: -40.500
tors. eta vs tors. theta energy: -76.972
Dist. restrs. and SS energy: 2.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 183
Temperature: 1.221429
Total energy: -904.064904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.064904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.340322 (E_RNA)
where:
Base-Base interactions energy: -642.158
where: short stacking energy: -271.193
Base-Backbone interact. energy: 1.116
local terms energy: -275.298528
where:
bonds (distance) C4'-P energy: -60.151
bonds (distance) P-C4' energy: -43.100
flat angles C4'-P-C4' energy: -67.149
flat angles P-C4'-P energy: -38.042
tors. eta vs tors. theta energy: -66.857
Dist. restrs. and SS energy: 12.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 183
Temperature: 1.285714
Total energy: -810.676768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.676768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.730614 (E_RNA)
where:
Base-Base interactions energy: -593.518
where: short stacking energy: -237.323
Base-Backbone interact. energy: 2.845
local terms energy: -228.230575
where:
bonds (distance) C4'-P energy: -37.249
bonds (distance) P-C4' energy: -51.110
flat angles C4'-P-C4' energy: -50.773
flat angles P-C4'-P energy: -39.211
tors. eta vs tors. theta energy: -49.888
Dist. restrs. and SS energy: 8.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -827.497164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.497164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.645149 (E_RNA)
where:
Base-Base interactions energy: -604.476
where: short stacking energy: -246.793
Base-Backbone interact. energy: -0.009
local terms energy: -238.160295
where:
bonds (distance) C4'-P energy: -55.187
bonds (distance) P-C4' energy: -35.129
flat angles C4'-P-C4' energy: -51.192
flat angles P-C4'-P energy: -41.402
tors. eta vs tors. theta energy: -55.250
Dist. restrs. and SS energy: 15.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -1272.708938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.708938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.270798 (E_RNA)
where:
Base-Base interactions energy: -904.888
where: short stacking energy: -381.835
Base-Backbone interact. energy: -2.114
local terms energy: -367.268846
where:
bonds (distance) C4'-P energy: -67.816
bonds (distance) P-C4' energy: -69.207
flat angles C4'-P-C4' energy: -71.905
flat angles P-C4'-P energy: -59.495
tors. eta vs tors. theta energy: -98.847
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: 2, replica: 4
=====================================
Write number: 184
Temperature: 0.964286
Total energy: -1189.092412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.092412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.292742 (E_RNA)
where:
Base-Base interactions energy: -844.884
where: short stacking energy: -341.205
Base-Backbone interact. energy: -0.776
local terms energy: -346.632406
where:
bonds (distance) C4'-P energy: -56.539
bonds (distance) P-C4' energy: -60.194
flat angles C4'-P-C4' energy: -72.053
flat angles P-C4'-P energy: -60.600
tors. eta vs tors. theta energy: -97.246
Dist. restrs. and SS energy: 3.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 184
Temperature: 1.028571
Total energy: -1046.129559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.129559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.289230 (E_RNA)
where:
Base-Base interactions energy: -732.813
where: short stacking energy: -291.794
Base-Backbone interact. energy: -2.131
local terms energy: -314.553633
where:
bonds (distance) C4'-P energy: -57.415
bonds (distance) P-C4' energy: -64.464
flat angles C4'-P-C4' energy: -70.717
flat angles P-C4'-P energy: -44.742
tors. eta vs tors. theta energy: -77.215
Dist. restrs. and SS energy: 3.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 184
Temperature: 1.092857
Total energy: -1005.233487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.233487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.422257 (E_RNA)
where:
Base-Base interactions energy: -699.293
where: short stacking energy: -281.743
Base-Backbone interact. energy: -0.429
local terms energy: -310.700962
where:
bonds (distance) C4'-P energy: -48.751
bonds (distance) P-C4' energy: -64.834
flat angles C4'-P-C4' energy: -72.781
flat angles P-C4'-P energy: -48.885
tors. eta vs tors. theta energy: -75.450
Dist. restrs. and SS energy: 5.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 184
Temperature: 1.157143
Total energy: -1001.140887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.140887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.123806 (E_RNA)
where:
Base-Base interactions energy: -718.711
where: short stacking energy: -293.953
Base-Backbone interact. energy: 0.491
local terms energy: -286.903623
where:
bonds (distance) C4'-P energy: -53.655
bonds (distance) P-C4' energy: -53.305
flat angles C4'-P-C4' energy: -62.089
flat angles P-C4'-P energy: -36.275
tors. eta vs tors. theta energy: -81.580
Dist. restrs. and SS energy: 3.983 (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: 6
=====================================
Write number: 184
Temperature: 1.221429
Total energy: -880.507453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.507453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.973167 (E_RNA)
where:
Base-Base interactions energy: -622.878
where: short stacking energy: -263.571
Base-Backbone interact. energy: -1.282
local terms energy: -267.812891
where:
bonds (distance) C4'-P energy: -54.393
bonds (distance) P-C4' energy: -58.165
flat angles C4'-P-C4' energy: -60.200
flat angles P-C4'-P energy: -23.870
tors. eta vs tors. theta energy: -71.184
Dist. restrs. and SS energy: 11.466 (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: 184
Temperature: 1.285714
Total energy: -862.400783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.400783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.304710 (E_RNA)
where:
Base-Base interactions energy: -611.695
where: short stacking energy: -260.674
Base-Backbone interact. energy: 0.230
local terms energy: -264.839513
where:
bonds (distance) C4'-P energy: -46.071
bonds (distance) P-C4' energy: -61.479
flat angles C4'-P-C4' energy: -65.248
flat angles P-C4'-P energy: -37.152
tors. eta vs tors. theta energy: -54.889
Dist. restrs. and SS energy: 13.904 (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: 1
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -800.388375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.388375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.659307 (E_RNA)
where:
Base-Base interactions energy: -567.010
where: short stacking energy: -228.859
Base-Backbone interact. energy: 0.351
local terms energy: -252.999865
where:
bonds (distance) C4'-P energy: -45.857
bonds (distance) P-C4' energy: -66.357
flat angles C4'-P-C4' energy: -58.030
flat angles P-C4'-P energy: -33.889
tors. eta vs tors. theta energy: -48.866
Dist. restrs. and SS energy: 19.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -1244.060783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.060783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.612289 (E_RNA)
where:
Base-Base interactions energy: -897.405
where: short stacking energy: -381.137
Base-Backbone interact. energy: -0.359
local terms energy: -347.848483
where:
bonds (distance) C4'-P energy: -62.981
bonds (distance) P-C4' energy: -60.924
flat angles C4'-P-C4' energy: -68.301
flat angles P-C4'-P energy: -57.162
tors. eta vs tors. theta energy: -98.479
Dist. restrs. and SS energy: 1.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 185
Temperature: 0.964286
Total energy: -1186.709972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.709972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.118459 (E_RNA)
where:
Base-Base interactions energy: -847.502
where: short stacking energy: -344.998
Base-Backbone interact. energy: -0.547
local terms energy: -343.069428
where:
bonds (distance) C4'-P energy: -61.124
bonds (distance) P-C4' energy: -68.311
flat angles C4'-P-C4' energy: -71.140
flat angles P-C4'-P energy: -48.141
tors. eta vs tors. theta energy: -94.354
Dist. restrs. and SS energy: 4.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 185
Temperature: 1.028571
Total energy: -1066.739717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.739717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.521964 (E_RNA)
where:
Base-Base interactions energy: -755.301
where: short stacking energy: -305.891
Base-Backbone interact. energy: -2.649
local terms energy: -312.571696
where:
bonds (distance) C4'-P energy: -58.635
bonds (distance) P-C4' energy: -53.065
flat angles C4'-P-C4' energy: -63.028
flat angles P-C4'-P energy: -58.368
tors. eta vs tors. theta energy: -79.476
Dist. restrs. and SS energy: 3.782 (S_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: 185
Temperature: 1.092857
Total energy: -1023.278318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.278318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.267624 (E_RNA)
where:
Base-Base interactions energy: -717.044
where: short stacking energy: -290.154
Base-Backbone interact. energy: -0.185
local terms energy: -312.039184
where:
bonds (distance) C4'-P energy: -55.250
bonds (distance) P-C4' energy: -57.696
flat angles C4'-P-C4' energy: -75.610
flat angles P-C4'-P energy: -42.488
tors. eta vs tors. theta energy: -80.996
Dist. restrs. and SS energy: 5.989 (S_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: 185
Temperature: 1.157143
Total energy: -989.248491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.248491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.632869 (E_RNA)
where:
Base-Base interactions energy: -704.584
where: short stacking energy: -298.836
Base-Backbone interact. energy: -1.396
local terms energy: -289.653060
where:
bonds (distance) C4'-P energy: -40.751
bonds (distance) P-C4' energy: -51.381
flat angles C4'-P-C4' energy: -75.908
flat angles P-C4'-P energy: -34.863
tors. eta vs tors. theta energy: -86.750
Dist. restrs. and SS energy: 6.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 185
Temperature: 1.221429
Total energy: -876.486282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.486282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -885.505549 (E_RNA)
where:
Base-Base interactions energy: -637.574
where: short stacking energy: -244.093
Base-Backbone interact. energy: 1.042
local terms energy: -248.973777
where:
bonds (distance) C4'-P energy: -45.850
bonds (distance) P-C4' energy: -57.336
flat angles C4'-P-C4' energy: -50.420
flat angles P-C4'-P energy: -39.387
tors. eta vs tors. theta energy: -55.982
Dist. restrs. and SS energy: 9.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 185
Temperature: 1.285714
Total energy: -872.136693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.136693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.408434 (E_RNA)
where:
Base-Base interactions energy: -637.789
where: short stacking energy: -245.280
Base-Backbone interact. energy: 1.205
local terms energy: -245.824779
where:
bonds (distance) C4'-P energy: -45.456
bonds (distance) P-C4' energy: -57.040
flat angles C4'-P-C4' energy: -69.338
flat angles P-C4'-P energy: -14.685
tors. eta vs tors. theta energy: -59.307
Dist. restrs. and SS energy: 10.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -786.986434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.986434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.056743 (E_RNA)
where:
Base-Base interactions energy: -554.728
where: short stacking energy: -240.168
Base-Backbone interact. energy: -1.541
local terms energy: -249.788316
where:
bonds (distance) C4'-P energy: -51.494
bonds (distance) P-C4' energy: -59.872
flat angles C4'-P-C4' energy: -64.726
flat angles P-C4'-P energy: -18.875
tors. eta vs tors. theta energy: -54.821
Dist. restrs. and SS energy: 19.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -1243.644791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.644791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.087443 (E_RNA)
where:
Base-Base interactions energy: -885.985
where: short stacking energy: -365.707
Base-Backbone interact. energy: -1.610
local terms energy: -357.744567
where:
bonds (distance) C4'-P energy: -62.258
bonds (distance) P-C4' energy: -65.155
flat angles C4'-P-C4' energy: -72.426
flat angles P-C4'-P energy: -56.094
tors. eta vs tors. theta energy: -101.813
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 186
Temperature: 0.964286
Total energy: -1165.481829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.481829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.953388 (E_RNA)
where:
Base-Base interactions energy: -837.195
where: short stacking energy: -333.571
Base-Backbone interact. energy: 1.443
local terms energy: -335.590230
where:
bonds (distance) C4'-P energy: -66.671
bonds (distance) P-C4' energy: -68.906
flat angles C4'-P-C4' energy: -64.714
flat angles P-C4'-P energy: -47.250
tors. eta vs tors. theta energy: -88.050
Dist. restrs. and SS energy: 5.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 186
Temperature: 1.028571
Total energy: -1051.163232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.163232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.980133 (E_RNA)
where:
Base-Base interactions energy: -735.899
where: short stacking energy: -290.358
Base-Backbone interact. energy: -2.343
local terms energy: -316.738170
where:
bonds (distance) C4'-P energy: -59.555
bonds (distance) P-C4' energy: -55.143
flat angles C4'-P-C4' energy: -65.998
flat angles P-C4'-P energy: -56.733
tors. eta vs tors. theta energy: -79.309
Dist. restrs. and SS energy: 3.817 (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: 2
=====================================
Write number: 186
Temperature: 1.092857
Total energy: -1062.676848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.676848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.780387 (E_RNA)
where:
Base-Base interactions energy: -765.432
where: short stacking energy: -296.493
Base-Backbone interact. energy: 1.897
local terms energy: -301.245510
where:
bonds (distance) C4'-P energy: -59.564
bonds (distance) P-C4' energy: -57.014
flat angles C4'-P-C4' energy: -64.007
flat angles P-C4'-P energy: -37.684
tors. eta vs tors. theta energy: -82.976
Dist. restrs. and SS energy: 2.104 (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: 5
=====================================
Write number: 186
Temperature: 1.157143
Total energy: -989.471897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.471897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.159357 (E_RNA)
where:
Base-Base interactions energy: -712.198
where: short stacking energy: -301.431
Base-Backbone interact. energy: 1.882
local terms energy: -285.843978
where:
bonds (distance) C4'-P energy: -45.028
bonds (distance) P-C4' energy: -53.282
flat angles C4'-P-C4' energy: -69.857
flat angles P-C4'-P energy: -36.687
tors. eta vs tors. theta energy: -80.990
Dist. restrs. and SS energy: 6.687 (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: 6
=====================================
Write number: 186
Temperature: 1.221429
Total energy: -909.258011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.258011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.308981 (E_RNA)
where:
Base-Base interactions energy: -651.486
where: short stacking energy: -252.635
Base-Backbone interact. energy: 1.912
local terms energy: -274.734787
where:
bonds (distance) C4'-P energy: -46.591
bonds (distance) P-C4' energy: -45.289
flat angles C4'-P-C4' energy: -63.740
flat angles P-C4'-P energy: -51.953
tors. eta vs tors. theta energy: -67.161
Dist. restrs. and SS energy: 15.051 (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: 8
=====================================
Write number: 186
Temperature: 1.285714
Total energy: -890.744756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.744756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.065947 (E_RNA)
where:
Base-Base interactions energy: -619.971
where: short stacking energy: -263.286
Base-Backbone interact. energy: -0.419
local terms energy: -280.675909
where:
bonds (distance) C4'-P energy: -41.500
bonds (distance) P-C4' energy: -64.334
flat angles C4'-P-C4' energy: -66.356
flat angles P-C4'-P energy: -38.285
tors. eta vs tors. theta energy: -70.200
Dist. restrs. and SS energy: 10.321 (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: 1
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -802.308193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.308193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.435323 (E_RNA)
where:
Base-Base interactions energy: -571.845
where: short stacking energy: -236.297
Base-Backbone interact. energy: 4.090
local terms energy: -254.504879
where:
bonds (distance) C4'-P energy: -41.930
bonds (distance) P-C4' energy: -62.944
flat angles C4'-P-C4' energy: -50.648
flat angles P-C4'-P energy: -38.247
tors. eta vs tors. theta energy: -60.737
Dist. restrs. and SS energy: 19.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -1240.672429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.672429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.056653 (E_RNA)
where:
Base-Base interactions energy: -883.011
where: short stacking energy: -361.211
Base-Backbone interact. energy: -1.398
local terms energy: -358.647074
where:
bonds (distance) C4'-P energy: -62.592
bonds (distance) P-C4' energy: -77.753
flat angles C4'-P-C4' energy: -70.049
flat angles P-C4'-P energy: -48.215
tors. eta vs tors. theta energy: -100.039
Dist. restrs. and SS energy: 2.384 (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: 4
=====================================
Write number: 187
Temperature: 0.964286
Total energy: -1178.001970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.001970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.211534 (E_RNA)
where:
Base-Base interactions energy: -846.149
where: short stacking energy: -350.445
Base-Backbone interact. energy: -0.289
local terms energy: -333.773280
where:
bonds (distance) C4'-P energy: -53.494
bonds (distance) P-C4' energy: -69.346
flat angles C4'-P-C4' energy: -66.627
flat angles P-C4'-P energy: -51.422
tors. eta vs tors. theta energy: -92.883
Dist. restrs. and SS energy: 2.210 (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: 3
=====================================
Write number: 187
Temperature: 1.028571
Total energy: -1091.460122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.460122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.975700 (E_RNA)
where:
Base-Base interactions energy: -768.983
where: short stacking energy: -310.546
Base-Backbone interact. energy: -1.962
local terms energy: -322.030647
where:
bonds (distance) C4'-P energy: -59.990
bonds (distance) P-C4' energy: -63.697
flat angles C4'-P-C4' energy: -65.789
flat angles P-C4'-P energy: -44.651
tors. eta vs tors. theta energy: -87.904
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: 4, replica: 2
=====================================
Write number: 187
Temperature: 1.092857
Total energy: -1059.995975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.995975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.231451 (E_RNA)
where:
Base-Base interactions energy: -751.097
where: short stacking energy: -308.404
Base-Backbone interact. energy: 3.183
local terms energy: -314.316835
where:
bonds (distance) C4'-P energy: -54.674
bonds (distance) P-C4' energy: -63.990
flat angles C4'-P-C4' energy: -72.931
flat angles P-C4'-P energy: -35.495
tors. eta vs tors. theta energy: -87.227
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: 5, replica: 5
=====================================
Write number: 187
Temperature: 1.157143
Total energy: -948.184213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.184213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.035772 (E_RNA)
where:
Base-Base interactions energy: -667.576
where: short stacking energy: -261.898
Base-Backbone interact. energy: -0.824
local terms energy: -283.635706
where:
bonds (distance) C4'-P energy: -56.816
bonds (distance) P-C4' energy: -61.193
flat angles C4'-P-C4' energy: -66.166
flat angles P-C4'-P energy: -35.348
tors. eta vs tors. theta energy: -64.112
Dist. restrs. and SS energy: 3.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 187
Temperature: 1.221429
Total energy: -889.722364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.722364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.418511 (E_RNA)
where:
Base-Base interactions energy: -640.821
where: short stacking energy: -260.673
Base-Backbone interact. energy: -1.868
local terms energy: -257.729567
where:
bonds (distance) C4'-P energy: -58.685
bonds (distance) P-C4' energy: -49.437
flat angles C4'-P-C4' energy: -59.445
flat angles P-C4'-P energy: -30.781
tors. eta vs tors. theta energy: -59.381
Dist. restrs. and SS energy: 10.696 (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: 6
=====================================
Write number: 187
Temperature: 1.285714
Total energy: -876.782117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -876.782117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.526298 (E_RNA)
where:
Base-Base interactions energy: -631.787
where: short stacking energy: -261.751
Base-Backbone interact. energy: 1.770
local terms energy: -258.509262
where:
bonds (distance) C4'-P energy: -46.701
bonds (distance) P-C4' energy: -42.332
flat angles C4'-P-C4' energy: -58.536
flat angles P-C4'-P energy: -45.990
tors. eta vs tors. theta energy: -64.951
Dist. restrs. and SS energy: 11.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -773.191702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.191702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.757820 (E_RNA)
where:
Base-Base interactions energy: -543.025
where: short stacking energy: -215.750
Base-Backbone interact. energy: 4.051
local terms energy: -247.783379
where:
bonds (distance) C4'-P energy: -55.398
bonds (distance) P-C4' energy: -54.203
flat angles C4'-P-C4' energy: -58.612
flat angles P-C4'-P energy: -28.216
tors. eta vs tors. theta energy: -51.354
Dist. restrs. and SS energy: 13.566 (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: 188
Temperature: 0.900000
Total energy: -1235.089234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.089234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.217567 (E_RNA)
where:
Base-Base interactions energy: -901.553
where: short stacking energy: -358.394
Base-Backbone interact. energy: -1.032
local terms energy: -333.632228
where:
bonds (distance) C4'-P energy: -55.584
bonds (distance) P-C4' energy: -66.827
flat angles C4'-P-C4' energy: -68.501
flat angles P-C4'-P energy: -50.729
tors. eta vs tors. theta energy: -91.991
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: 4
=====================================
Write number: 188
Temperature: 0.964286
Total energy: -1180.710555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.710555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.383459 (E_RNA)
where:
Base-Base interactions energy: -853.564
where: short stacking energy: -352.190
Base-Backbone interact. energy: 0.495
local terms energy: -331.314130
where:
bonds (distance) C4'-P energy: -64.887
bonds (distance) P-C4' energy: -63.917
flat angles C4'-P-C4' energy: -54.386
flat angles P-C4'-P energy: -52.962
tors. eta vs tors. theta energy: -95.162
Dist. restrs. and SS energy: 3.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 188
Temperature: 1.028571
Total energy: -1078.269378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.269378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.879428 (E_RNA)
where:
Base-Base interactions energy: -746.389
where: short stacking energy: -309.126
Base-Backbone interact. energy: 1.426
local terms energy: -336.916284
where:
bonds (distance) C4'-P energy: -54.637
bonds (distance) P-C4' energy: -66.650
flat angles C4'-P-C4' energy: -73.496
flat angles P-C4'-P energy: -54.303
tors. eta vs tors. theta energy: -87.830
Dist. restrs. and SS energy: 3.610 (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: 3
=====================================
Write number: 188
Temperature: 1.092857
Total energy: -1069.098422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.098422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.528407 (E_RNA)
where:
Base-Base interactions energy: -747.421
where: short stacking energy: -305.562
Base-Backbone interact. energy: -1.026
local terms energy: -323.081247
where:
bonds (distance) C4'-P energy: -63.034
bonds (distance) P-C4' energy: -68.675
flat angles C4'-P-C4' energy: -64.532
flat angles P-C4'-P energy: -43.490
tors. eta vs tors. theta energy: -83.350
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 188
Temperature: 1.157143
Total energy: -976.801488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.801488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.240090 (E_RNA)
where:
Base-Base interactions energy: -686.042
where: short stacking energy: -270.107
Base-Backbone interact. energy: 0.187
local terms energy: -294.384996
where:
bonds (distance) C4'-P energy: -61.466
bonds (distance) P-C4' energy: -73.920
flat angles C4'-P-C4' energy: -63.882
flat angles P-C4'-P energy: -22.942
tors. eta vs tors. theta energy: -72.176
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: 6, replica: 8
=====================================
Write number: 188
Temperature: 1.221429
Total energy: -873.045545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.045545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.821791 (E_RNA)
where:
Base-Base interactions energy: -630.279
where: short stacking energy: -249.440
Base-Backbone interact. energy: -2.016
local terms energy: -255.526688
where:
bonds (distance) C4'-P energy: -53.506
bonds (distance) P-C4' energy: -63.095
flat angles C4'-P-C4' energy: -60.089
flat angles P-C4'-P energy: -32.518
tors. eta vs tors. theta energy: -46.318
Dist. restrs. and SS energy: 14.776 (S_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: 188
Temperature: 1.285714
Total energy: -897.446178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.446178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.881163 (E_RNA)
where:
Base-Base interactions energy: -645.202
where: short stacking energy: -271.958
Base-Backbone interact. energy: -1.866
local terms energy: -260.812818
where:
bonds (distance) C4'-P energy: -46.271
bonds (distance) P-C4' energy: -52.296
flat angles C4'-P-C4' energy: -66.244
flat angles P-C4'-P energy: -30.324
tors. eta vs tors. theta energy: -65.678
Dist. restrs. and SS energy: 10.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -809.032625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.032625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.179268 (E_RNA)
where:
Base-Base interactions energy: -585.448
where: short stacking energy: -233.033
Base-Backbone interact. energy: -1.028
local terms energy: -238.703367
where:
bonds (distance) C4'-P energy: -46.799
bonds (distance) P-C4' energy: -53.445
flat angles C4'-P-C4' energy: -55.784
flat angles P-C4'-P energy: -32.077
tors. eta vs tors. theta energy: -50.598
Dist. restrs. and SS energy: 16.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -1246.773775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.773775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.526070 (E_RNA)
where:
Base-Base interactions energy: -893.629
where: short stacking energy: -354.134
Base-Backbone interact. energy: -1.392
local terms energy: -353.505667
where:
bonds (distance) C4'-P energy: -61.365
bonds (distance) P-C4' energy: -73.404
flat angles C4'-P-C4' energy: -73.712
flat angles P-C4'-P energy: -47.117
tors. eta vs tors. theta energy: -97.908
Dist. restrs. and SS energy: 1.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 189
Temperature: 0.964286
Total energy: -1188.942958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.942958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.802979 (E_RNA)
where:
Base-Base interactions energy: -865.942
where: short stacking energy: -343.319
Base-Backbone interact. energy: -1.588
local terms energy: -324.273222
where:
bonds (distance) C4'-P energy: -56.674
bonds (distance) P-C4' energy: -68.722
flat angles C4'-P-C4' energy: -69.231
flat angles P-C4'-P energy: -39.190
tors. eta vs tors. theta energy: -90.457
Dist. restrs. and SS energy: 2.860 (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: 2
=====================================
Write number: 189
Temperature: 1.028571
Total energy: -1108.948262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.948262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.755151 (E_RNA)
where:
Base-Base interactions energy: -776.606
where: short stacking energy: -312.738
Base-Backbone interact. energy: -0.677
local terms energy: -336.472309
where:
bonds (distance) C4'-P energy: -63.373
bonds (distance) P-C4' energy: -61.388
flat angles C4'-P-C4' energy: -68.668
flat angles P-C4'-P energy: -52.575
tors. eta vs tors. theta energy: -90.467
Dist. restrs. and SS energy: 4.807 (S_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: 189
Temperature: 1.092857
Total energy: -1039.900694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.900694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.859095 (E_RNA)
where:
Base-Base interactions energy: -727.097
where: short stacking energy: -305.183
Base-Backbone interact. energy: -2.214
local terms energy: -314.548369
where:
bonds (distance) C4'-P energy: -62.913
bonds (distance) P-C4' energy: -55.070
flat angles C4'-P-C4' energy: -75.571
flat angles P-C4'-P energy: -39.562
tors. eta vs tors. theta energy: -81.433
Dist. restrs. and SS energy: 3.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 189
Temperature: 1.157143
Total energy: -977.814787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.814787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.067314 (E_RNA)
where:
Base-Base interactions energy: -680.611
where: short stacking energy: -273.378
Base-Backbone interact. energy: -1.245
local terms energy: -304.211245
where:
bonds (distance) C4'-P energy: -64.748
bonds (distance) P-C4' energy: -65.351
flat angles C4'-P-C4' energy: -61.808
flat angles P-C4'-P energy: -45.839
tors. eta vs tors. theta energy: -66.464
Dist. restrs. and SS energy: 8.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 189
Temperature: 1.221429
Total energy: -913.891309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.891309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.608462 (E_RNA)
where:
Base-Base interactions energy: -630.812
where: short stacking energy: -245.288
Base-Backbone interact. energy: 1.369
local terms energy: -294.165741
where:
bonds (distance) C4'-P energy: -51.392
bonds (distance) P-C4' energy: -54.978
flat angles C4'-P-C4' energy: -66.062
flat angles P-C4'-P energy: -44.493
tors. eta vs tors. theta energy: -77.241
Dist. restrs. and SS energy: 9.717 (S_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: 189
Temperature: 1.285714
Total energy: -856.685814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.685814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.760831 (E_RNA)
where:
Base-Base interactions energy: -615.379
where: short stacking energy: -235.026
Base-Backbone interact. energy: 2.714
local terms energy: -255.095330
where:
bonds (distance) C4'-P energy: -56.892
bonds (distance) P-C4' energy: -66.899
flat angles C4'-P-C4' energy: -46.811
flat angles P-C4'-P energy: -31.297
tors. eta vs tors. theta energy: -53.197
Dist. restrs. and SS energy: 11.075 (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: 1
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -783.598614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.598614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.269926 (E_RNA)
where:
Base-Base interactions energy: -541.371
where: short stacking energy: -207.840
Base-Backbone interact. energy: 0.744
local terms energy: -258.642731
where:
bonds (distance) C4'-P energy: -55.103
bonds (distance) P-C4' energy: -61.107
flat angles C4'-P-C4' energy: -53.730
flat angles P-C4'-P energy: -33.840
tors. eta vs tors. theta energy: -54.863
Dist. restrs. and SS energy: 15.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -1241.830423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.830423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.784398 (E_RNA)
where:
Base-Base interactions energy: -888.606
where: short stacking energy: -359.862
Base-Backbone interact. energy: -0.198
local terms energy: -353.981214
where:
bonds (distance) C4'-P energy: -69.526
bonds (distance) P-C4' energy: -71.945
flat angles C4'-P-C4' energy: -62.630
flat angles P-C4'-P energy: -48.979
tors. eta vs tors. theta energy: -100.901
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: 4
=====================================
Write number: 190
Temperature: 0.964286
Total energy: -1159.218159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.218159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.505444 (E_RNA)
where:
Base-Base interactions energy: -824.484
where: short stacking energy: -325.056
Base-Backbone interact. energy: -0.346
local terms energy: -338.675795
where:
bonds (distance) C4'-P energy: -70.616
bonds (distance) P-C4' energy: -62.271
flat angles C4'-P-C4' energy: -67.014
flat angles P-C4'-P energy: -53.711
tors. eta vs tors. theta energy: -85.064
Dist. restrs. and SS energy: 4.287 (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: 2
=====================================
Write number: 190
Temperature: 1.028571
Total energy: -1063.331451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.331451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.773797 (E_RNA)
where:
Base-Base interactions energy: -767.659
where: short stacking energy: -307.546
Base-Backbone interact. energy: 0.693
local terms energy: -300.807083
where:
bonds (distance) C4'-P energy: -55.026
bonds (distance) P-C4' energy: -55.158
flat angles C4'-P-C4' energy: -63.076
flat angles P-C4'-P energy: -43.449
tors. eta vs tors. theta energy: -84.098
Dist. restrs. and SS energy: 4.442 (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: 3
=====================================
Write number: 190
Temperature: 1.092857
Total energy: -1039.242847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.242847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.771476 (E_RNA)
where:
Base-Base interactions energy: -736.541
where: short stacking energy: -296.227
Base-Backbone interact. energy: 2.215
local terms energy: -307.444785
where:
bonds (distance) C4'-P energy: -48.635
bonds (distance) P-C4' energy: -67.232
flat angles C4'-P-C4' energy: -70.300
flat angles P-C4'-P energy: -39.929
tors. eta vs tors. theta energy: -81.348
Dist. restrs. and SS energy: 2.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 190
Temperature: 1.157143
Total energy: -908.478007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.478007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.944512 (E_RNA)
where:
Base-Base interactions energy: -662.166
where: short stacking energy: -262.480
Base-Backbone interact. energy: -2.255
local terms energy: -258.523378
where:
bonds (distance) C4'-P energy: -47.251
bonds (distance) P-C4' energy: -47.160
flat angles C4'-P-C4' energy: -59.396
flat angles P-C4'-P energy: -38.563
tors. eta vs tors. theta energy: -66.152
Dist. restrs. and SS energy: 14.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 190
Temperature: 1.221429
Total energy: -953.344237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.344237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.985478 (E_RNA)
where:
Base-Base interactions energy: -683.755
where: short stacking energy: -278.522
Base-Backbone interact. energy: -0.168
local terms energy: -277.062450
where:
bonds (distance) C4'-P energy: -52.358
bonds (distance) P-C4' energy: -52.806
flat angles C4'-P-C4' energy: -63.016
flat angles P-C4'-P energy: -47.018
tors. eta vs tors. theta energy: -61.865
Dist. restrs. and SS energy: 7.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 190
Temperature: 1.285714
Total energy: -851.007089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.007089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.667790 (E_RNA)
where:
Base-Base interactions energy: -611.726
where: short stacking energy: -247.341
Base-Backbone interact. energy: -2.365
local terms energy: -247.576155
where:
bonds (distance) C4'-P energy: -56.610
bonds (distance) P-C4' energy: -57.366
flat angles C4'-P-C4' energy: -51.480
flat angles P-C4'-P energy: -30.137
tors. eta vs tors. theta energy: -51.983
Dist. restrs. and SS energy: 10.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -781.721719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -781.721719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.452103 (E_RNA)
where:
Base-Base interactions energy: -591.245
where: short stacking energy: -233.189
Base-Backbone interact. energy: -1.292
local terms energy: -209.892331
where:
bonds (distance) C4'-P energy: -34.639
bonds (distance) P-C4' energy: -46.535
flat angles C4'-P-C4' energy: -54.416
flat angles P-C4'-P energy: -16.060
tors. eta vs tors. theta energy: -58.242
Dist. restrs. and SS energy: 19.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -1250.144970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.144970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.695887 (E_RNA)
where:
Base-Base interactions energy: -890.292
where: short stacking energy: -370.165
Base-Backbone interact. energy: 0.011
local terms energy: -361.414762
where:
bonds (distance) C4'-P energy: -66.237
bonds (distance) P-C4' energy: -68.380
flat angles C4'-P-C4' energy: -75.497
flat angles P-C4'-P energy: -53.040
tors. eta vs tors. theta energy: -98.261
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: 2, replica: 4
=====================================
Write number: 191
Temperature: 0.964286
Total energy: -1173.490364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.490364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.240987 (E_RNA)
where:
Base-Base interactions energy: -828.929
where: short stacking energy: -338.115
Base-Backbone interact. energy: -1.139
local terms energy: -349.173149
where:
bonds (distance) C4'-P energy: -62.551
bonds (distance) P-C4' energy: -65.595
flat angles C4'-P-C4' energy: -76.735
flat angles P-C4'-P energy: -53.962
tors. eta vs tors. theta energy: -90.329
Dist. restrs. and SS energy: 5.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 191
Temperature: 1.028571
Total energy: -1082.099259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.099259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.267330 (E_RNA)
where:
Base-Base interactions energy: -768.149
where: short stacking energy: -314.221
Base-Backbone interact. energy: 0.303
local terms energy: -316.421228
where:
bonds (distance) C4'-P energy: -57.983
bonds (distance) P-C4' energy: -62.767
flat angles C4'-P-C4' energy: -66.944
flat angles P-C4'-P energy: -44.274
tors. eta vs tors. theta energy: -84.453
Dist. restrs. and SS energy: 2.168 (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: 3
=====================================
Write number: 191
Temperature: 1.092857
Total energy: -1037.395726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.395726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.188478 (E_RNA)
where:
Base-Base interactions energy: -737.251
where: short stacking energy: -290.616
Base-Backbone interact. energy: 0.863
local terms energy: -303.801137
where:
bonds (distance) C4'-P energy: -55.569
bonds (distance) P-C4' energy: -58.835
flat angles C4'-P-C4' energy: -68.997
flat angles P-C4'-P energy: -46.919
tors. eta vs tors. theta energy: -73.481
Dist. restrs. and SS energy: 2.793 (S_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: 191
Temperature: 1.157143
Total energy: -952.723204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.723204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.086675 (E_RNA)
where:
Base-Base interactions energy: -670.059
where: short stacking energy: -277.841
Base-Backbone interact. energy: 0.779
local terms energy: -291.806545
where:
bonds (distance) C4'-P energy: -60.735
bonds (distance) P-C4' energy: -55.806
flat angles C4'-P-C4' energy: -63.140
flat angles P-C4'-P energy: -41.726
tors. eta vs tors. theta energy: -70.400
Dist. restrs. and SS energy: 8.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 191
Temperature: 1.221429
Total energy: -975.179627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.179627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.609043 (E_RNA)
where:
Base-Base interactions energy: -694.364
where: short stacking energy: -271.178
Base-Backbone interact. energy: 0.990
local terms energy: -286.234827
where:
bonds (distance) C4'-P energy: -64.098
bonds (distance) P-C4' energy: -52.762
flat angles C4'-P-C4' energy: -69.791
flat angles P-C4'-P energy: -28.991
tors. eta vs tors. theta energy: -70.593
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: 7, replica: 8
=====================================
Write number: 191
Temperature: 1.285714
Total energy: -843.469243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.469243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.017895 (E_RNA)
where:
Base-Base interactions energy: -586.129
where: short stacking energy: -246.406
Base-Backbone interact. energy: -2.266
local terms energy: -278.622862
where:
bonds (distance) C4'-P energy: -54.761
bonds (distance) P-C4' energy: -63.645
flat angles C4'-P-C4' energy: -56.758
flat angles P-C4'-P energy: -43.635
tors. eta vs tors. theta energy: -59.823
Dist. restrs. and SS energy: 23.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -829.999187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.999187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -842.285136 (E_RNA)
where:
Base-Base interactions energy: -575.454
where: short stacking energy: -231.299
Base-Backbone interact. energy: 1.417
local terms energy: -268.248677
where:
bonds (distance) C4'-P energy: -53.218
bonds (distance) P-C4' energy: -59.833
flat angles C4'-P-C4' energy: -56.287
flat angles P-C4'-P energy: -38.387
tors. eta vs tors. theta energy: -60.524
Dist. restrs. and SS energy: 12.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -1248.604251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.604251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.737774 (E_RNA)
where:
Base-Base interactions energy: -893.204
where: short stacking energy: -367.177
Base-Backbone interact. energy: -0.762
local terms energy: -357.843101
where:
bonds (distance) C4'-P energy: -65.915
bonds (distance) P-C4' energy: -69.557
flat angles C4'-P-C4' energy: -77.199
flat angles P-C4'-P energy: -47.596
tors. eta vs tors. theta energy: -97.576
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 192
Temperature: 0.964286
Total energy: -1166.794263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.794263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.062852 (E_RNA)
where:
Base-Base interactions energy: -848.595
where: short stacking energy: -341.822
Base-Backbone interact. energy: -0.793
local terms energy: -319.674901
where:
bonds (distance) C4'-P energy: -58.186
bonds (distance) P-C4' energy: -60.712
flat angles C4'-P-C4' energy: -66.685
flat angles P-C4'-P energy: -45.728
tors. eta vs tors. theta energy: -88.364
Dist. restrs. and SS energy: 2.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 192
Temperature: 1.028571
Total energy: -1077.678558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.678558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.960314 (E_RNA)
where:
Base-Base interactions energy: -755.705
where: short stacking energy: -309.181
Base-Backbone interact. energy: 1.792
local terms energy: -329.046832
where:
bonds (distance) C4'-P energy: -66.370
bonds (distance) P-C4' energy: -56.945
flat angles C4'-P-C4' energy: -69.278
flat angles P-C4'-P energy: -51.839
tors. eta vs tors. theta energy: -84.615
Dist. restrs. and SS energy: 5.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 192
Temperature: 1.092857
Total energy: -1045.326023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.326023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.531164 (E_RNA)
where:
Base-Base interactions energy: -746.837
where: short stacking energy: -296.103
Base-Backbone interact. energy: -2.807
local terms energy: -299.886958
where:
bonds (distance) C4'-P energy: -49.243
bonds (distance) P-C4' energy: -68.574
flat angles C4'-P-C4' energy: -66.719
flat angles P-C4'-P energy: -41.389
tors. eta vs tors. theta energy: -73.962
Dist. restrs. and SS energy: 4.205 (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: 5
=====================================
Write number: 192
Temperature: 1.157143
Total energy: -983.222667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.222667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.861383 (E_RNA)
where:
Base-Base interactions energy: -694.631
where: short stacking energy: -262.229
Base-Backbone interact. energy: -1.610
local terms energy: -291.620015
where:
bonds (distance) C4'-P energy: -61.421
bonds (distance) P-C4' energy: -65.173
flat angles C4'-P-C4' energy: -51.290
flat angles P-C4'-P energy: -35.043
tors. eta vs tors. theta energy: -78.694
Dist. restrs. and SS energy: 4.639 (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: 6
=====================================
Write number: 192
Temperature: 1.221429
Total energy: -920.318946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -920.318946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.504178 (E_RNA)
where:
Base-Base interactions energy: -661.753
where: short stacking energy: -252.292
Base-Backbone interact. energy: -1.158
local terms energy: -264.593021
where:
bonds (distance) C4'-P energy: -56.328
bonds (distance) P-C4' energy: -50.681
flat angles C4'-P-C4' energy: -63.318
flat angles P-C4'-P energy: -31.314
tors. eta vs tors. theta energy: -62.951
Dist. restrs. and SS energy: 7.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 192
Temperature: 1.285714
Total energy: -872.048056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.048056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.219327 (E_RNA)
where:
Base-Base interactions energy: -638.048
where: short stacking energy: -253.835
Base-Backbone interact. energy: 0.096
local terms energy: -241.266982
where:
bonds (distance) C4'-P energy: -34.520
bonds (distance) P-C4' energy: -59.818
flat angles C4'-P-C4' energy: -52.829
flat angles P-C4'-P energy: -39.358
tors. eta vs tors. theta energy: -54.742
Dist. restrs. and SS energy: 7.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -823.404093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.404093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.832294 (E_RNA)
where:
Base-Base interactions energy: -584.082
where: short stacking energy: -241.107
Base-Backbone interact. energy: -1.675
local terms energy: -253.074919
where:
bonds (distance) C4'-P energy: -54.422
bonds (distance) P-C4' energy: -54.100
flat angles C4'-P-C4' energy: -52.849
flat angles P-C4'-P energy: -27.305
tors. eta vs tors. theta energy: -64.400
Dist. restrs. and SS energy: 15.428 (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: 193
Temperature: 0.900000
Total energy: -1232.379602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.379602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.537621 (E_RNA)
where:
Base-Base interactions energy: -892.036
where: short stacking energy: -361.665
Base-Backbone interact. energy: -0.740
local terms energy: -340.761684
where:
bonds (distance) C4'-P energy: -55.597
bonds (distance) P-C4' energy: -65.349
flat angles C4'-P-C4' energy: -76.230
flat angles P-C4'-P energy: -45.608
tors. eta vs tors. theta energy: -97.978
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 193
Temperature: 0.964286
Total energy: -1175.121740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.121740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.849335 (E_RNA)
where:
Base-Base interactions energy: -839.566
where: short stacking energy: -332.063
Base-Backbone interact. energy: 0.138
local terms energy: -338.421009
where:
bonds (distance) C4'-P energy: -63.606
bonds (distance) P-C4' energy: -69.024
flat angles C4'-P-C4' energy: -70.748
flat angles P-C4'-P energy: -44.979
tors. eta vs tors. theta energy: -90.064
Dist. restrs. and SS energy: 2.728 (S_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: 193
Temperature: 1.028571
Total energy: -1095.350477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.350477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.170662 (E_RNA)
where:
Base-Base interactions energy: -777.745
where: short stacking energy: -313.116
Base-Backbone interact. energy: -1.064
local terms energy: -320.361370
where:
bonds (distance) C4'-P energy: -57.245
bonds (distance) P-C4' energy: -60.697
flat angles C4'-P-C4' energy: -75.902
flat angles P-C4'-P energy: -42.294
tors. eta vs tors. theta energy: -84.223
Dist. restrs. and SS energy: 3.820 (S_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: 193
Temperature: 1.092857
Total energy: -1064.707422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.707422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.068458 (E_RNA)
where:
Base-Base interactions energy: -745.045
where: short stacking energy: -291.610
Base-Backbone interact. energy: 0.314
local terms energy: -324.891882
where:
bonds (distance) C4'-P energy: -71.023
bonds (distance) P-C4' energy: -64.230
flat angles C4'-P-C4' energy: -67.204
flat angles P-C4'-P energy: -42.072
tors. eta vs tors. theta energy: -80.364
Dist. restrs. and SS energy: 2.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.554 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 193
Temperature: 1.157143
Total energy: -1023.981018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.981018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1026.918526 (E_RNA)
where:
Base-Base interactions energy: -739.776
where: short stacking energy: -301.007
Base-Backbone interact. energy: 1.865
local terms energy: -289.007791
where:
bonds (distance) C4'-P energy: -60.106
bonds (distance) P-C4' energy: -49.971
flat angles C4'-P-C4' energy: -66.170
flat angles P-C4'-P energy: -37.443
tors. eta vs tors. theta energy: -75.317
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: 6, replica: 6
=====================================
Write number: 193
Temperature: 1.221429
Total energy: -942.489632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.489632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.373009 (E_RNA)
where:
Base-Base interactions energy: -662.268
where: short stacking energy: -271.571
Base-Backbone interact. energy: 4.369
local terms energy: -289.474382
where:
bonds (distance) C4'-P energy: -60.420
bonds (distance) P-C4' energy: -57.213
flat angles C4'-P-C4' energy: -71.045
flat angles P-C4'-P energy: -33.675
tors. eta vs tors. theta energy: -67.121
Dist. restrs. and SS energy: 4.883 (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: 1
=====================================
Write number: 193
Temperature: 1.285714
Total energy: -873.451001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.451001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -884.141078 (E_RNA)
where:
Base-Base interactions energy: -634.917
where: short stacking energy: -245.185
Base-Backbone interact. energy: -0.833
local terms energy: -248.391225
where:
bonds (distance) C4'-P energy: -45.543
bonds (distance) P-C4' energy: -50.085
flat angles C4'-P-C4' energy: -58.977
flat angles P-C4'-P energy: -34.375
tors. eta vs tors. theta energy: -59.412
Dist. restrs. and SS energy: 10.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -797.378927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.378927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.718420 (E_RNA)
where:
Base-Base interactions energy: -573.771
where: short stacking energy: -242.941
Base-Backbone interact. energy: 0.697
local terms energy: -245.649535
where:
bonds (distance) C4'-P energy: -45.332
bonds (distance) P-C4' energy: -48.742
flat angles C4'-P-C4' energy: -52.128
flat angles P-C4'-P energy: -46.091
tors. eta vs tors. theta energy: -53.357
Dist. restrs. and SS energy: 21.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -1239.631150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.631150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.987583 (E_RNA)
where:
Base-Base interactions energy: -886.371
where: short stacking energy: -364.829
Base-Backbone interact. energy: -0.239
local terms energy: -354.377496
where:
bonds (distance) C4'-P energy: -66.106
bonds (distance) P-C4' energy: -65.814
flat angles C4'-P-C4' energy: -73.129
flat angles P-C4'-P energy: -51.387
tors. eta vs tors. theta energy: -97.942
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: 2, replica: 4
=====================================
Write number: 194
Temperature: 0.964286
Total energy: -1168.692657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.692657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.144161 (E_RNA)
where:
Base-Base interactions energy: -824.205
where: short stacking energy: -325.397
Base-Backbone interact. energy: -1.138
local terms energy: -344.802060
where:
bonds (distance) C4'-P energy: -72.609
bonds (distance) P-C4' energy: -60.819
flat angles C4'-P-C4' energy: -73.122
flat angles P-C4'-P energy: -45.839
tors. eta vs tors. theta energy: -92.413
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: 3, replica: 2
=====================================
Write number: 194
Temperature: 1.028571
Total energy: -1084.366647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.366647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.497811 (E_RNA)
where:
Base-Base interactions energy: -768.506
where: short stacking energy: -308.565
Base-Backbone interact. energy: -2.581
local terms energy: -318.410953
where:
bonds (distance) C4'-P energy: -50.183
bonds (distance) P-C4' energy: -69.269
flat angles C4'-P-C4' energy: -72.866
flat angles P-C4'-P energy: -40.409
tors. eta vs tors. theta energy: -85.685
Dist. restrs. and SS energy: 5.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 194
Temperature: 1.092857
Total energy: -1034.896615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.896615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.371751 (E_RNA)
where:
Base-Base interactions energy: -722.442
where: short stacking energy: -289.610
Base-Backbone interact. energy: -0.105
local terms energy: -314.824979
where:
bonds (distance) C4'-P energy: -59.610
bonds (distance) P-C4' energy: -63.028
flat angles C4'-P-C4' energy: -76.283
flat angles P-C4'-P energy: -42.072
tors. eta vs tors. theta energy: -73.832
Dist. restrs. and SS energy: 2.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 194
Temperature: 1.157143
Total energy: -976.573703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.573703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.506383 (E_RNA)
where:
Base-Base interactions energy: -695.450
where: short stacking energy: -265.110
Base-Backbone interact. energy: 0.237
local terms energy: -284.293277
where:
bonds (distance) C4'-P energy: -56.582
bonds (distance) P-C4' energy: -59.698
flat angles C4'-P-C4' energy: -62.300
flat angles P-C4'-P energy: -41.580
tors. eta vs tors. theta energy: -64.133
Dist. restrs. and SS energy: 2.933 (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: 194
Temperature: 1.221429
Total energy: -928.406309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.406309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.997732 (E_RNA)
where:
Base-Base interactions energy: -665.122
where: short stacking energy: -263.411
Base-Backbone interact. energy: -1.435
local terms energy: -267.440319
where:
bonds (distance) C4'-P energy: -49.866
bonds (distance) P-C4' energy: -59.156
flat angles C4'-P-C4' energy: -56.784
flat angles P-C4'-P energy: -42.186
tors. eta vs tors. theta energy: -59.448
Dist. restrs. and SS energy: 5.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 194
Temperature: 1.285714
Total energy: -886.821474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.821474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.146072 (E_RNA)
where:
Base-Base interactions energy: -637.301
where: short stacking energy: -262.066
Base-Backbone interact. energy: -0.773
local terms energy: -260.071548
where:
bonds (distance) C4'-P energy: -49.531
bonds (distance) P-C4' energy: -57.713
flat angles C4'-P-C4' energy: -53.573
flat angles P-C4'-P energy: -40.203
tors. eta vs tors. theta energy: -59.051
Dist. restrs. and SS energy: 11.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -789.054939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.054939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.747655 (E_RNA)
where:
Base-Base interactions energy: -534.865
where: short stacking energy: -224.221
Base-Backbone interact. energy: -0.449
local terms energy: -271.452805
where:
bonds (distance) C4'-P energy: -54.001
bonds (distance) P-C4' energy: -60.816
flat angles C4'-P-C4' energy: -62.998
flat angles P-C4'-P energy: -33.453
tors. eta vs tors. theta energy: -60.186
Dist. restrs. and SS energy: 17.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -1242.826627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.826627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.776134 (E_RNA)
where:
Base-Base interactions energy: -890.974
where: short stacking energy: -376.979
Base-Backbone interact. energy: -0.782
local terms energy: -353.019592
where:
bonds (distance) C4'-P energy: -61.078
bonds (distance) P-C4' energy: -71.614
flat angles C4'-P-C4' energy: -78.938
flat angles P-C4'-P energy: -43.050
tors. eta vs tors. theta energy: -98.340
Dist. restrs. and SS energy: 1.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 195
Temperature: 0.964286
Total energy: -1172.395555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.395555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.942299 (E_RNA)
where:
Base-Base interactions energy: -838.614
where: short stacking energy: -355.211
Base-Backbone interact. energy: 0.738
local terms energy: -339.066298
where:
bonds (distance) C4'-P energy: -59.367
bonds (distance) P-C4' energy: -64.968
flat angles C4'-P-C4' energy: -68.117
flat angles P-C4'-P energy: -54.967
tors. eta vs tors. theta energy: -91.648
Dist. restrs. and SS energy: 4.547 (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: 2
=====================================
Write number: 195
Temperature: 1.028571
Total energy: -1094.245805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.245805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.843309 (E_RNA)
where:
Base-Base interactions energy: -773.773
where: short stacking energy: -312.018
Base-Backbone interact. energy: 1.165
local terms energy: -327.235806
where:
bonds (distance) C4'-P energy: -61.112
bonds (distance) P-C4' energy: -63.752
flat angles C4'-P-C4' energy: -74.251
flat angles P-C4'-P energy: -44.268
tors. eta vs tors. theta energy: -83.854
Dist. restrs. and SS energy: 5.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 195
Temperature: 1.092857
Total energy: -1077.321967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.321967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.192772 (E_RNA)
where:
Base-Base interactions energy: -732.500
where: short stacking energy: -292.837
Base-Backbone interact. energy: 2.541
local terms energy: -351.428277
where:
bonds (distance) C4'-P energy: -67.247
bonds (distance) P-C4' energy: -73.152
flat angles C4'-P-C4' energy: -74.946
flat angles P-C4'-P energy: -57.338
tors. eta vs tors. theta energy: -78.744
Dist. restrs. and SS energy: 2.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 195
Temperature: 1.157143
Total energy: -1005.619854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.619854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.191593 (E_RNA)
where:
Base-Base interactions energy: -706.654
where: short stacking energy: -277.809
Base-Backbone interact. energy: -0.524
local terms energy: -303.014021
where:
bonds (distance) C4'-P energy: -63.270
bonds (distance) P-C4' energy: -60.472
flat angles C4'-P-C4' energy: -71.042
flat angles P-C4'-P energy: -29.406
tors. eta vs tors. theta energy: -78.824
Dist. restrs. and SS energy: 4.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 195
Temperature: 1.221429
Total energy: -951.086384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.086384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.985331 (E_RNA)
where:
Base-Base interactions energy: -666.309
where: short stacking energy: -261.173
Base-Backbone interact. energy: 0.416
local terms energy: -291.092622
where:
bonds (distance) C4'-P energy: -56.256
bonds (distance) P-C4' energy: -50.647
flat angles C4'-P-C4' energy: -67.763
flat angles P-C4'-P energy: -45.765
tors. eta vs tors. theta energy: -70.663
Dist. restrs. and SS energy: 5.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 195
Temperature: 1.285714
Total energy: -915.056917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.056917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.862788 (E_RNA)
where:
Base-Base interactions energy: -645.805
where: short stacking energy: -250.219
Base-Backbone interact. energy: -1.901
local terms energy: -270.157158
where:
bonds (distance) C4'-P energy: -55.444
bonds (distance) P-C4' energy: -40.677
flat angles C4'-P-C4' energy: -65.169
flat angles P-C4'-P energy: -38.237
tors. eta vs tors. theta energy: -70.631
Dist. restrs. and SS energy: 2.806 (S_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: 195
Temperature: 1.350000
Total energy: -846.077241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -846.077241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.384790 (E_RNA)
where:
Base-Base interactions energy: -600.919
where: short stacking energy: -246.734
Base-Backbone interact. energy: -0.880
local terms energy: -256.586038
where:
bonds (distance) C4'-P energy: -63.441
bonds (distance) P-C4' energy: -44.235
flat angles C4'-P-C4' energy: -52.130
flat angles P-C4'-P energy: -46.139
tors. eta vs tors. theta energy: -50.641
Dist. restrs. and SS energy: 12.308 (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: 196
Temperature: 0.900000
Total energy: -1244.826140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.826140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.358670 (E_RNA)
where:
Base-Base interactions energy: -880.118
where: short stacking energy: -369.630
Base-Backbone interact. energy: -0.573
local terms energy: -365.666885
where:
bonds (distance) C4'-P energy: -66.481
bonds (distance) P-C4' energy: -72.273
flat angles C4'-P-C4' energy: -76.447
flat angles P-C4'-P energy: -54.363
tors. eta vs tors. theta energy: -96.103
Dist. restrs. and SS energy: 1.533 (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: 4
=====================================
Write number: 196
Temperature: 0.964286
Total energy: -1167.832693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.832693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.629374 (E_RNA)
where:
Base-Base interactions energy: -835.592
where: short stacking energy: -335.784
Base-Backbone interact. energy: -2.272
local terms energy: -333.765153
where:
bonds (distance) C4'-P energy: -53.222
bonds (distance) P-C4' energy: -71.500
flat angles C4'-P-C4' energy: -73.841
flat angles P-C4'-P energy: -41.512
tors. eta vs tors. theta energy: -93.690
Dist. restrs. and SS energy: 3.797 (S_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: 196
Temperature: 1.028571
Total energy: -1124.326496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.326496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.923995 (E_RNA)
where:
Base-Base interactions energy: -794.637
where: short stacking energy: -335.384
Base-Backbone interact. energy: -1.450
local terms energy: -336.837688
where:
bonds (distance) C4'-P energy: -48.494
bonds (distance) P-C4' energy: -68.404
flat angles C4'-P-C4' energy: -73.502
flat angles P-C4'-P energy: -52.570
tors. eta vs tors. theta energy: -93.868
Dist. restrs. and SS energy: 8.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 196
Temperature: 1.092857
Total energy: -1068.338912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.338912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.217655 (E_RNA)
where:
Base-Base interactions energy: -742.489
where: short stacking energy: -313.163
Base-Backbone interact. energy: 0.723
local terms energy: -330.451671
where:
bonds (distance) C4'-P energy: -59.459
bonds (distance) P-C4' energy: -71.584
flat angles C4'-P-C4' energy: -67.017
flat angles P-C4'-P energy: -47.581
tors. eta vs tors. theta energy: -84.811
Dist. restrs. and SS energy: 3.879 (S_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: 196
Temperature: 1.157143
Total energy: -1004.389227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.389227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.053951 (E_RNA)
where:
Base-Base interactions energy: -720.186
where: short stacking energy: -296.813
Base-Backbone interact. energy: 0.844
local terms energy: -291.711862
where:
bonds (distance) C4'-P energy: -49.459
bonds (distance) P-C4' energy: -55.038
flat angles C4'-P-C4' energy: -67.825
flat angles P-C4'-P energy: -42.265
tors. eta vs tors. theta energy: -77.124
Dist. restrs. and SS energy: 6.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 196
Temperature: 1.221429
Total energy: -911.142035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.142035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.523812 (E_RNA)
where:
Base-Base interactions energy: -655.142
where: short stacking energy: -254.603
Base-Backbone interact. energy: 2.273
local terms energy: -264.654801
where:
bonds (distance) C4'-P energy: -48.401
bonds (distance) P-C4' energy: -61.555
flat angles C4'-P-C4' energy: -56.443
flat angles P-C4'-P energy: -41.873
tors. eta vs tors. theta energy: -56.382
Dist. restrs. and SS energy: 6.382 (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: 1
=====================================
Write number: 196
Temperature: 1.285714
Total energy: -890.953921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.953921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.374791 (E_RNA)
where:
Base-Base interactions energy: -640.166
where: short stacking energy: -250.494
Base-Backbone interact. energy: -1.227
local terms energy: -256.982568
where:
bonds (distance) C4'-P energy: -49.500
bonds (distance) P-C4' energy: -60.108
flat angles C4'-P-C4' energy: -47.342
flat angles P-C4'-P energy: -36.075
tors. eta vs tors. theta energy: -63.958
Dist. restrs. and SS energy: 7.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -798.347002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.347002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.571287 (E_RNA)
where:
Base-Base interactions energy: -580.165
where: short stacking energy: -227.446
Base-Backbone interact. energy: -1.182
local terms energy: -235.223932
where:
bonds (distance) C4'-P energy: -49.699
bonds (distance) P-C4' energy: -41.284
flat angles C4'-P-C4' energy: -51.910
flat angles P-C4'-P energy: -35.693
tors. eta vs tors. theta energy: -56.637
Dist. restrs. and SS energy: 18.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -1253.591749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.591749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.363747 (E_RNA)
where:
Base-Base interactions energy: -885.704
where: short stacking energy: -375.131
Base-Backbone interact. energy: -0.886
local terms energy: -368.773317
where:
bonds (distance) C4'-P energy: -60.967
bonds (distance) P-C4' energy: -72.644
flat angles C4'-P-C4' energy: -79.826
flat angles P-C4'-P energy: -56.128
tors. eta vs tors. theta energy: -99.209
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: 2, replica: 4
=====================================
Write number: 197
Temperature: 0.964286
Total energy: -1179.430340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1179.430340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.017315 (E_RNA)
where:
Base-Base interactions energy: -842.246
where: short stacking energy: -355.254
Base-Backbone interact. energy: -0.607
local terms energy: -340.164344
where:
bonds (distance) C4'-P energy: -61.943
bonds (distance) P-C4' energy: -66.583
flat angles C4'-P-C4' energy: -69.264
flat angles P-C4'-P energy: -47.642
tors. eta vs tors. theta energy: -94.732
Dist. restrs. and SS energy: 3.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 197
Temperature: 1.028571
Total energy: -1097.583682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.583682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.176790 (E_RNA)
where:
Base-Base interactions energy: -761.287
where: short stacking energy: -312.735
Base-Backbone interact. energy: 0.356
local terms energy: -343.245478
where:
bonds (distance) C4'-P energy: -64.212
bonds (distance) P-C4' energy: -68.914
flat angles C4'-P-C4' energy: -74.956
flat angles P-C4'-P energy: -43.871
tors. eta vs tors. theta energy: -91.293
Dist. restrs. and SS energy: 6.593 (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: 3
=====================================
Write number: 197
Temperature: 1.092857
Total energy: -1022.013680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.013680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.511816 (E_RNA)
where:
Base-Base interactions energy: -735.544
where: short stacking energy: -295.544
Base-Backbone interact. energy: -0.026
local terms energy: -288.942164
where:
bonds (distance) C4'-P energy: -59.159
bonds (distance) P-C4' energy: -55.751
flat angles C4'-P-C4' energy: -52.308
flat angles P-C4'-P energy: -43.771
tors. eta vs tors. theta energy: -77.953
Dist. restrs. and SS energy: 2.498 (S_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: 197
Temperature: 1.157143
Total energy: -1025.579567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.579567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.752816 (E_RNA)
where:
Base-Base interactions energy: -730.609
where: short stacking energy: -301.919
Base-Backbone interact. energy: 4.788
local terms energy: -303.931351
where:
bonds (distance) C4'-P energy: -53.353
bonds (distance) P-C4' energy: -57.155
flat angles C4'-P-C4' energy: -67.196
flat angles P-C4'-P energy: -45.146
tors. eta vs tors. theta energy: -81.081
Dist. restrs. and SS energy: 4.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 197
Temperature: 1.221429
Total energy: -908.654267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.654267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -914.646777 (E_RNA)
where:
Base-Base interactions energy: -637.165
where: short stacking energy: -241.965
Base-Backbone interact. energy: -0.426
local terms energy: -277.055107
where:
bonds (distance) C4'-P energy: -63.198
bonds (distance) P-C4' energy: -52.259
flat angles C4'-P-C4' energy: -67.280
flat angles P-C4'-P energy: -37.511
tors. eta vs tors. theta energy: -56.807
Dist. restrs. and SS energy: 5.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 197
Temperature: 1.285714
Total energy: -874.237151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.237151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.507736 (E_RNA)
where:
Base-Base interactions energy: -631.167
where: short stacking energy: -259.828
Base-Backbone interact. energy: 3.426
local terms energy: -250.766946
where:
bonds (distance) C4'-P energy: -49.819
bonds (distance) P-C4' energy: -55.415
flat angles C4'-P-C4' energy: -47.229
flat angles P-C4'-P energy: -33.296
tors. eta vs tors. theta energy: -65.008
Dist. restrs. and SS energy: 4.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -793.160971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.160971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.930320 (E_RNA)
where:
Base-Base interactions energy: -569.564
where: short stacking energy: -226.299
Base-Backbone interact. energy: 1.595
local terms energy: -242.607947
where:
bonds (distance) C4'-P energy: -56.922
bonds (distance) P-C4' energy: -55.222
flat angles C4'-P-C4' energy: -50.538
flat angles P-C4'-P energy: -28.065
tors. eta vs tors. theta energy: -51.862
Dist. restrs. and SS energy: 15.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -1229.295873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.295873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.126624 (E_RNA)
where:
Base-Base interactions energy: -883.620
where: short stacking energy: -371.699
Base-Backbone interact. energy: -0.797
local terms energy: -346.709419
where:
bonds (distance) C4'-P energy: -52.064
bonds (distance) P-C4' energy: -69.361
flat angles C4'-P-C4' energy: -74.857
flat angles P-C4'-P energy: -54.809
tors. eta vs tors. theta energy: -95.619
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: 2, replica: 4
=====================================
Write number: 198
Temperature: 0.964286
Total energy: -1153.599996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.599996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.790323 (E_RNA)
where:
Base-Base interactions energy: -832.774
where: short stacking energy: -337.733
Base-Backbone interact. energy: 0.075
local terms energy: -323.091346
where:
bonds (distance) C4'-P energy: -60.903
bonds (distance) P-C4' energy: -69.686
flat angles C4'-P-C4' energy: -65.951
flat angles P-C4'-P energy: -43.906
tors. eta vs tors. theta energy: -82.645
Dist. restrs. and SS energy: 2.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 198
Temperature: 1.028571
Total energy: -1106.759427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.759427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.841387 (E_RNA)
where:
Base-Base interactions energy: -781.658
where: short stacking energy: -336.786
Base-Backbone interact. energy: -1.485
local terms energy: -330.698233
where:
bonds (distance) C4'-P energy: -57.146
bonds (distance) P-C4' energy: -61.245
flat angles C4'-P-C4' energy: -74.913
flat angles P-C4'-P energy: -43.860
tors. eta vs tors. theta energy: -93.534
Dist. restrs. and SS energy: 7.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 198
Temperature: 1.092857
Total energy: -1052.081587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.081587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.049490 (E_RNA)
where:
Base-Base interactions energy: -737.916
where: short stacking energy: -303.938
Base-Backbone interact. energy: 1.838
local terms energy: -320.972099
where:
bonds (distance) C4'-P energy: -58.390
bonds (distance) P-C4' energy: -63.767
flat angles C4'-P-C4' energy: -72.541
flat angles P-C4'-P energy: -44.373
tors. eta vs tors. theta energy: -81.900
Dist. restrs. and SS energy: 4.968 (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: 5
=====================================
Write number: 198
Temperature: 1.157143
Total energy: -998.520083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.520083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.679655 (E_RNA)
where:
Base-Base interactions energy: -724.240
where: short stacking energy: -295.669
Base-Backbone interact. energy: -1.246
local terms energy: -278.193507
where:
bonds (distance) C4'-P energy: -54.894
bonds (distance) P-C4' energy: -58.288
flat angles C4'-P-C4' energy: -58.659
flat angles P-C4'-P energy: -30.244
tors. eta vs tors. theta energy: -76.108
Dist. restrs. and SS energy: 5.160 (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: 198
Temperature: 1.221429
Total energy: -921.066769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.066769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.247113 (E_RNA)
where:
Base-Base interactions energy: -661.997
where: short stacking energy: -252.014
Base-Backbone interact. energy: -0.836
local terms energy: -265.413968
where:
bonds (distance) C4'-P energy: -49.524
bonds (distance) P-C4' energy: -60.528
flat angles C4'-P-C4' energy: -69.493
flat angles P-C4'-P energy: -26.745
tors. eta vs tors. theta energy: -59.123
Dist. restrs. and SS energy: 7.180 (S_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: 198
Temperature: 1.285714
Total energy: -919.614380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.614380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.922709 (E_RNA)
where:
Base-Base interactions energy: -654.608
where: short stacking energy: -271.856
Base-Backbone interact. energy: -0.150
local terms energy: -280.164810
where:
bonds (distance) C4'-P energy: -59.749
bonds (distance) P-C4' energy: -57.907
flat angles C4'-P-C4' energy: -50.862
flat angles P-C4'-P energy: -35.364
tors. eta vs tors. theta energy: -76.283
Dist. restrs. and SS energy: 15.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -820.274412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.274412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.874908 (E_RNA)
where:
Base-Base interactions energy: -577.732
where: short stacking energy: -220.875
Base-Backbone interact. energy: -1.218
local terms energy: -246.994473
where:
bonds (distance) C4'-P energy: -58.347
bonds (distance) P-C4' energy: -50.230
flat angles C4'-P-C4' energy: -57.264
flat angles P-C4'-P energy: -32.452
tors. eta vs tors. theta energy: -48.702
Dist. restrs. and SS energy: 5.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -1231.721582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.721582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.469991 (E_RNA)
where:
Base-Base interactions energy: -870.110
where: short stacking energy: -362.789
Base-Backbone interact. energy: 0.305
local terms energy: -363.822297
where:
bonds (distance) C4'-P energy: -56.704
bonds (distance) P-C4' energy: -71.637
flat angles C4'-P-C4' energy: -85.323
flat angles P-C4'-P energy: -52.498
tors. eta vs tors. theta energy: -97.659
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 199
Temperature: 0.964286
Total energy: -1172.021220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.021220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.805027 (E_RNA)
where:
Base-Base interactions energy: -843.371
where: short stacking energy: -341.016
Base-Backbone interact. energy: -0.498
local terms energy: -329.936490
where:
bonds (distance) C4'-P energy: -54.694
bonds (distance) P-C4' energy: -73.096
flat angles C4'-P-C4' energy: -68.661
flat angles P-C4'-P energy: -46.799
tors. eta vs tors. theta energy: -86.686
Dist. restrs. and SS energy: 1.784 (S_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: 199
Temperature: 1.028571
Total energy: -1075.928589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.928589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.617292 (E_RNA)
where:
Base-Base interactions energy: -745.938
where: short stacking energy: -310.076
Base-Backbone interact. energy: -1.873
local terms energy: -334.806050
where:
bonds (distance) C4'-P energy: -58.889
bonds (distance) P-C4' energy: -60.928
flat angles C4'-P-C4' energy: -74.737
flat angles P-C4'-P energy: -47.091
tors. eta vs tors. theta energy: -93.161
Dist. restrs. and SS energy: 6.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 199
Temperature: 1.092857
Total energy: -1042.453707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.453707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.256212 (E_RNA)
where:
Base-Base interactions energy: -739.354
where: short stacking energy: -306.487
Base-Backbone interact. energy: -0.817
local terms energy: -305.085182
where:
bonds (distance) C4'-P energy: -55.073
bonds (distance) P-C4' energy: -64.250
flat angles C4'-P-C4' energy: -59.890
flat angles P-C4'-P energy: -49.830
tors. eta vs tors. theta energy: -76.043
Dist. restrs. and SS energy: 2.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 199
Temperature: 1.157143
Total energy: -1037.876314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.876314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.818725 (E_RNA)
where:
Base-Base interactions energy: -731.042
where: short stacking energy: -299.664
Base-Backbone interact. energy: -0.720
local terms energy: -310.056976
where:
bonds (distance) C4'-P energy: -58.962
bonds (distance) P-C4' energy: -63.556
flat angles C4'-P-C4' energy: -53.417
flat angles P-C4'-P energy: -43.416
tors. eta vs tors. theta energy: -90.707
Dist. restrs. and SS energy: 3.942 (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: 1
=====================================
Write number: 199
Temperature: 1.221429
Total energy: -925.730938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.730938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.920302 (E_RNA)
where:
Base-Base interactions energy: -669.393
where: short stacking energy: -259.639
Base-Backbone interact. energy: -2.933
local terms energy: -262.594199
where:
bonds (distance) C4'-P energy: -53.478
bonds (distance) P-C4' energy: -55.042
flat angles C4'-P-C4' energy: -59.941
flat angles P-C4'-P energy: -26.950
tors. eta vs tors. theta energy: -67.183
Dist. restrs. and SS energy: 9.189 (S_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: 199
Temperature: 1.285714
Total energy: -900.890983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.890983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.242531 (E_RNA)
where:
Base-Base interactions energy: -631.968
where: short stacking energy: -252.688
Base-Backbone interact. energy: 0.396
local terms energy: -277.671000
where:
bonds (distance) C4'-P energy: -61.341
bonds (distance) P-C4' energy: -50.598
flat angles C4'-P-C4' energy: -59.430
flat angles P-C4'-P energy: -40.571
tors. eta vs tors. theta energy: -65.730
Dist. restrs. and SS energy: 8.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -815.181506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.181506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.752469 (E_RNA)
where:
Base-Base interactions energy: -585.391
where: short stacking energy: -239.330
Base-Backbone interact. energy: -1.738
local terms energy: -240.623718
where:
bonds (distance) C4'-P energy: -34.118
bonds (distance) P-C4' energy: -54.565
flat angles C4'-P-C4' energy: -55.797
flat angles P-C4'-P energy: -37.751
tors. eta vs tors. theta energy: -58.393
Dist. restrs. and SS energy: 12.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -1236.259528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.259528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1238.375999 (E_RNA)
where:
Base-Base interactions energy: -882.474
where: short stacking energy: -376.238
Base-Backbone interact. energy: -0.245
local terms energy: -355.947800
where:
bonds (distance) C4'-P energy: -57.799
bonds (distance) P-C4' energy: -66.450
flat angles C4'-P-C4' energy: -83.791
flat angles P-C4'-P energy: -49.782
tors. eta vs tors. theta energy: -98.126
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 200
Temperature: 0.964286
Total energy: -1155.732016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.732016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.534121 (E_RNA)
where:
Base-Base interactions energy: -834.832
where: short stacking energy: -345.430
Base-Backbone interact. energy: 0.493
local terms energy: -324.195525
where:
bonds (distance) C4'-P energy: -60.861
bonds (distance) P-C4' energy: -50.620
flat angles C4'-P-C4' energy: -66.995
flat angles P-C4'-P energy: -58.145
tors. eta vs tors. theta energy: -87.575
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: 3, replica: 3
=====================================
Write number: 200
Temperature: 1.028571
Total energy: -1064.931417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.931417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.311654 (E_RNA)
where:
Base-Base interactions energy: -751.878
where: short stacking energy: -297.589
Base-Backbone interact. energy: -0.870
local terms energy: -316.563794
where:
bonds (distance) C4'-P energy: -65.582
bonds (distance) P-C4' energy: -56.985
flat angles C4'-P-C4' energy: -66.216
flat angles P-C4'-P energy: -46.888
tors. eta vs tors. theta energy: -80.893
Dist. restrs. and SS energy: 4.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 200
Temperature: 1.092857
Total energy: -1046.366060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.366060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.354711 (E_RNA)
where:
Base-Base interactions energy: -749.048
where: short stacking energy: -302.574
Base-Backbone interact. energy: -2.471
local terms energy: -302.834918
where:
bonds (distance) C4'-P energy: -55.203
bonds (distance) P-C4' energy: -63.073
flat angles C4'-P-C4' energy: -63.436
flat angles P-C4'-P energy: -40.166
tors. eta vs tors. theta energy: -80.956
Dist. restrs. and SS energy: 7.989 (S_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: 200
Temperature: 1.157143
Total energy: -957.498666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.498666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.814734 (E_RNA)
where:
Base-Base interactions energy: -717.247
where: short stacking energy: -281.339
Base-Backbone interact. energy: 1.163
local terms energy: -248.730675
where:
bonds (distance) C4'-P energy: -39.214
bonds (distance) P-C4' energy: -52.682
flat angles C4'-P-C4' energy: -54.100
flat angles P-C4'-P energy: -38.919
tors. eta vs tors. theta energy: -63.816
Dist. restrs. and SS energy: 7.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 200
Temperature: 1.221429
Total energy: -970.037681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.037681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.121247 (E_RNA)
where:
Base-Base interactions energy: -684.312
where: short stacking energy: -266.621
Base-Backbone interact. energy: 1.224
local terms energy: -294.032930
where:
bonds (distance) C4'-P energy: -55.484
bonds (distance) P-C4' energy: -67.857
flat angles C4'-P-C4' energy: -69.630
flat angles P-C4'-P energy: -26.309
tors. eta vs tors. theta energy: -74.753
Dist. restrs. and SS energy: 7.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 200
Temperature: 1.285714
Total energy: -872.064472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.064472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.826464 (E_RNA)
where:
Base-Base interactions energy: -616.662
where: short stacking energy: -245.141
Base-Backbone interact. energy: -2.324
local terms energy: -261.840688
where:
bonds (distance) C4'-P energy: -44.226
bonds (distance) P-C4' energy: -61.656
flat angles C4'-P-C4' energy: -62.665
flat angles P-C4'-P energy: -34.788
tors. eta vs tors. theta energy: -58.505
Dist. restrs. and SS energy: 8.762 (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: 200
Temperature: 1.350000
Total energy: -807.975563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.975563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.046519 (E_RNA)
where:
Base-Base interactions energy: -580.631
where: short stacking energy: -232.193
Base-Backbone interact. energy: -0.131
local terms energy: -239.283974
where:
bonds (distance) C4'-P energy: -53.422
bonds (distance) P-C4' energy: -56.296
flat angles C4'-P-C4' energy: -54.485
flat angles P-C4'-P energy: -24.143
tors. eta vs tors. theta energy: -50.937
Dist. restrs. and SS energy: 12.071 (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: 201
Temperature: 0.900000
Total energy: -1242.156204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.156204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.539322 (E_RNA)
where:
Base-Base interactions energy: -876.707
where: short stacking energy: -385.036
Base-Backbone interact. energy: -0.473
local terms energy: -366.359261
where:
bonds (distance) C4'-P energy: -63.682
bonds (distance) P-C4' energy: -69.763
flat angles C4'-P-C4' energy: -78.549
flat angles P-C4'-P energy: -48.146
tors. eta vs tors. theta energy: -106.219
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: 2, replica: 4
=====================================
Write number: 201
Temperature: 0.964286
Total energy: -1145.937723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.937723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.368033 (E_RNA)
where:
Base-Base interactions energy: -808.106
where: short stacking energy: -311.947
Base-Backbone interact. energy: -1.025
local terms energy: -338.237263
where:
bonds (distance) C4'-P energy: -69.874
bonds (distance) P-C4' energy: -62.166
flat angles C4'-P-C4' energy: -69.260
flat angles P-C4'-P energy: -50.296
tors. eta vs tors. theta energy: -86.642
Dist. restrs. and SS energy: 1.430 (S_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: 201
Temperature: 1.028571
Total energy: -1065.332193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.332193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.140990 (E_RNA)
where:
Base-Base interactions energy: -750.232
where: short stacking energy: -297.387
Base-Backbone interact. energy: -0.114
local terms energy: -318.794967
where:
bonds (distance) C4'-P energy: -61.447
bonds (distance) P-C4' energy: -68.234
flat angles C4'-P-C4' energy: -62.180
flat angles P-C4'-P energy: -48.383
tors. eta vs tors. theta energy: -78.550
Dist. restrs. and SS energy: 3.809 (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: 2
=====================================
Write number: 201
Temperature: 1.092857
Total energy: -1046.450644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.450644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.849487 (E_RNA)
where:
Base-Base interactions energy: -737.120
where: short stacking energy: -301.354
Base-Backbone interact. energy: -0.331
local terms energy: -315.398951
where:
bonds (distance) C4'-P energy: -54.375
bonds (distance) P-C4' energy: -65.662
flat angles C4'-P-C4' energy: -71.258
flat angles P-C4'-P energy: -39.889
tors. eta vs tors. theta energy: -84.215
Dist. restrs. and SS energy: 6.399 (S_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: 201
Temperature: 1.157143
Total energy: -954.809606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.809606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.223420 (E_RNA)
where:
Base-Base interactions energy: -692.342
where: short stacking energy: -273.628
Base-Backbone interact. energy: 0.751
local terms energy: -269.632754
where:
bonds (distance) C4'-P energy: -48.160
bonds (distance) P-C4' energy: -55.384
flat angles C4'-P-C4' energy: -62.323
flat angles P-C4'-P energy: -37.993
tors. eta vs tors. theta energy: -65.772
Dist. restrs. and SS energy: 6.414 (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: 201
Temperature: 1.221429
Total energy: -953.679756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.679756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.738186 (E_RNA)
where:
Base-Base interactions energy: -703.396
where: short stacking energy: -290.461
Base-Backbone interact. energy: -1.702
local terms energy: -256.641061
where:
bonds (distance) C4'-P energy: -47.104
bonds (distance) P-C4' energy: -57.639
flat angles C4'-P-C4' energy: -54.806
flat angles P-C4'-P energy: -28.221
tors. eta vs tors. theta energy: -68.871
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: 7, replica: 6
=====================================
Write number: 201
Temperature: 1.285714
Total energy: -868.671698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.671698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.460060 (E_RNA)
where:
Base-Base interactions energy: -636.210
where: short stacking energy: -241.074
Base-Backbone interact. energy: 2.272
local terms energy: -242.521760
where:
bonds (distance) C4'-P energy: -44.451
bonds (distance) P-C4' energy: -54.291
flat angles C4'-P-C4' energy: -59.195
flat angles P-C4'-P energy: -34.194
tors. eta vs tors. theta energy: -50.390
Dist. restrs. and SS energy: 7.788 (S_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: 201
Temperature: 1.350000
Total energy: -840.431812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.431812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.839294 (E_RNA)
where:
Base-Base interactions energy: -611.841
where: short stacking energy: -241.015
Base-Backbone interact. energy: -0.768
local terms energy: -244.230757
where:
bonds (distance) C4'-P energy: -56.544
bonds (distance) P-C4' energy: -56.573
flat angles C4'-P-C4' energy: -61.060
flat angles P-C4'-P energy: -11.471
tors. eta vs tors. theta energy: -58.583
Dist. restrs. and SS energy: 16.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -1249.078698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.078698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.780494 (E_RNA)
where:
Base-Base interactions energy: -885.085
where: short stacking energy: -373.604
Base-Backbone interact. energy: -0.335
local terms energy: -365.360096
where:
bonds (distance) C4'-P energy: -62.852
bonds (distance) P-C4' energy: -72.603
flat angles C4'-P-C4' energy: -78.639
flat angles P-C4'-P energy: -47.594
tors. eta vs tors. theta energy: -103.671
Dist. restrs. and SS energy: 1.702 (S_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: 202
Temperature: 0.964286
Total energy: -1143.943586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.943586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.266923 (E_RNA)
where:
Base-Base interactions energy: -822.756
where: short stacking energy: -315.701
Base-Backbone interact. energy: -1.232
local terms energy: -322.279626
where:
bonds (distance) C4'-P energy: -62.234
bonds (distance) P-C4' energy: -57.514
flat angles C4'-P-C4' energy: -69.254
flat angles P-C4'-P energy: -48.482
tors. eta vs tors. theta energy: -84.795
Dist. restrs. and SS energy: 2.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 202
Temperature: 1.028571
Total energy: -1052.898960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.898960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.860592 (E_RNA)
where:
Base-Base interactions energy: -730.098
where: short stacking energy: -311.814
Base-Backbone interact. energy: 1.313
local terms energy: -333.074744
where:
bonds (distance) C4'-P energy: -74.724
bonds (distance) P-C4' energy: -67.528
flat angles C4'-P-C4' energy: -69.412
flat angles P-C4'-P energy: -41.741
tors. eta vs tors. theta energy: -79.670
Dist. restrs. and SS energy: 8.962 (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: 3
=====================================
Write number: 202
Temperature: 1.092857
Total energy: -1053.633683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.633683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.637424 (E_RNA)
where:
Base-Base interactions energy: -746.940
where: short stacking energy: -295.956
Base-Backbone interact. energy: -1.488
local terms energy: -307.209783
where:
bonds (distance) C4'-P energy: -59.794
bonds (distance) P-C4' energy: -62.441
flat angles C4'-P-C4' energy: -66.662
flat angles P-C4'-P energy: -34.643
tors. eta vs tors. theta energy: -83.670
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: 5, replica: 5
=====================================
Write number: 202
Temperature: 1.157143
Total energy: -987.992854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.992854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.917905 (E_RNA)
where:
Base-Base interactions energy: -695.002
where: short stacking energy: -296.597
Base-Backbone interact. energy: -0.734
local terms energy: -297.181346
where:
bonds (distance) C4'-P energy: -60.062
bonds (distance) P-C4' energy: -55.937
flat angles C4'-P-C4' energy: -59.301
flat angles P-C4'-P energy: -43.702
tors. eta vs tors. theta energy: -78.179
Dist. restrs. and SS energy: 4.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 202
Temperature: 1.221429
Total energy: -935.201669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.201669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.180165 (E_RNA)
where:
Base-Base interactions energy: -674.029
where: short stacking energy: -253.644
Base-Backbone interact. energy: -1.107
local terms energy: -267.044455
where:
bonds (distance) C4'-P energy: -49.379
bonds (distance) P-C4' energy: -49.981
flat angles C4'-P-C4' energy: -65.334
flat angles P-C4'-P energy: -39.042
tors. eta vs tors. theta energy: -63.309
Dist. restrs. and SS energy: 6.978 (S_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: 1.285714
Total energy: -889.663524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.663524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.640542 (E_RNA)
where:
Base-Base interactions energy: -647.149
where: short stacking energy: -248.511
Base-Backbone interact. energy: 1.274
local terms energy: -248.765379
where:
bonds (distance) C4'-P energy: -41.893
bonds (distance) P-C4' energy: -51.065
flat angles C4'-P-C4' energy: -58.218
flat angles P-C4'-P energy: -29.997
tors. eta vs tors. theta energy: -67.592
Dist. restrs. and SS energy: 4.977 (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: 8
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -820.329876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.329876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.884865 (E_RNA)
where:
Base-Base interactions energy: -582.603
where: short stacking energy: -234.673
Base-Backbone interact. energy: 1.043
local terms energy: -256.324554
where:
bonds (distance) C4'-P energy: -55.135
bonds (distance) P-C4' energy: -54.082
flat angles C4'-P-C4' energy: -63.603
flat angles P-C4'-P energy: -29.489
tors. eta vs tors. theta energy: -54.016
Dist. restrs. and SS energy: 17.555 (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: 7
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -1253.658642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.658642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.815183 (E_RNA)
where:
Base-Base interactions energy: -883.491
where: short stacking energy: -373.859
Base-Backbone interact. energy: -0.759
local terms energy: -370.565014
where:
bonds (distance) C4'-P energy: -58.135
bonds (distance) P-C4' energy: -65.035
flat angles C4'-P-C4' energy: -80.278
flat angles P-C4'-P energy: -58.344
tors. eta vs tors. theta energy: -108.773
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: 2, replica: 4
=====================================
Write number: 203
Temperature: 0.964286
Total energy: -1159.047660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.047660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.627463 (E_RNA)
where:
Base-Base interactions energy: -848.123
where: short stacking energy: -322.187
Base-Backbone interact. energy: -0.884
local terms energy: -311.620743
where:
bonds (distance) C4'-P energy: -55.991
bonds (distance) P-C4' energy: -60.683
flat angles C4'-P-C4' energy: -64.537
flat angles P-C4'-P energy: -46.802
tors. eta vs tors. theta energy: -83.608
Dist. restrs. and SS energy: 1.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 203
Temperature: 1.028571
Total energy: -1062.790478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.790478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.163980 (E_RNA)
where:
Base-Base interactions energy: -757.365
where: short stacking energy: -305.924
Base-Backbone interact. energy: -0.280
local terms energy: -315.518911
where:
bonds (distance) C4'-P energy: -49.625
bonds (distance) P-C4' energy: -58.896
flat angles C4'-P-C4' energy: -76.026
flat angles P-C4'-P energy: -43.246
tors. eta vs tors. theta energy: -87.726
Dist. restrs. and SS energy: 10.374 (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: 3
=====================================
Write number: 203
Temperature: 1.092857
Total energy: -1052.618608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.618608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.552714 (E_RNA)
where:
Base-Base interactions energy: -741.870
where: short stacking energy: -305.499
Base-Backbone interact. energy: -2.289
local terms energy: -311.393763
where:
bonds (distance) C4'-P energy: -59.151
bonds (distance) P-C4' energy: -58.581
flat angles C4'-P-C4' energy: -65.917
flat angles P-C4'-P energy: -44.646
tors. eta vs tors. theta energy: -83.098
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 203
Temperature: 1.157143
Total energy: -989.218970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.218970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.232006 (E_RNA)
where:
Base-Base interactions energy: -689.221
where: short stacking energy: -279.185
Base-Backbone interact. energy: -0.712
local terms energy: -308.298585
where:
bonds (distance) C4'-P energy: -56.922
bonds (distance) P-C4' energy: -64.683
flat angles C4'-P-C4' energy: -67.875
flat angles P-C4'-P energy: -38.363
tors. eta vs tors. theta energy: -80.454
Dist. restrs. and SS energy: 9.013 (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: 1
=====================================
Write number: 203
Temperature: 1.221429
Total energy: -948.762257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.762257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.409298 (E_RNA)
where:
Base-Base interactions energy: -690.568
where: short stacking energy: -256.915
Base-Backbone interact. energy: 1.313
local terms energy: -263.154209
where:
bonds (distance) C4'-P energy: -52.697
bonds (distance) P-C4' energy: -58.337
flat angles C4'-P-C4' energy: -45.928
flat angles P-C4'-P energy: -37.357
tors. eta vs tors. theta energy: -68.835
Dist. restrs. and SS energy: 3.647 (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: 6
=====================================
Write number: 203
Temperature: 1.285714
Total energy: -929.548323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.548323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.153087 (E_RNA)
where:
Base-Base interactions energy: -657.865
where: short stacking energy: -247.838
Base-Backbone interact. energy: 1.358
local terms energy: -277.645672
where:
bonds (distance) C4'-P energy: -52.740
bonds (distance) P-C4' energy: -54.551
flat angles C4'-P-C4' energy: -61.479
flat angles P-C4'-P energy: -46.308
tors. eta vs tors. theta energy: -62.567
Dist. restrs. and SS energy: 4.605 (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: 203
Temperature: 1.350000
Total energy: -771.340963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.340963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.841955 (E_RNA)
where:
Base-Base interactions energy: -551.570
where: short stacking energy: -226.178
Base-Backbone interact. energy: 0.160
local terms energy: -241.432007
where:
bonds (distance) C4'-P energy: -51.559
bonds (distance) P-C4' energy: -53.385
flat angles C4'-P-C4' energy: -53.973
flat angles P-C4'-P energy: -32.335
tors. eta vs tors. theta energy: -50.180
Dist. restrs. and SS energy: 21.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -1249.653557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.653557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.455287 (E_RNA)
where:
Base-Base interactions energy: -884.172
where: short stacking energy: -371.066
Base-Backbone interact. energy: -0.404
local terms energy: -366.879878
where:
bonds (distance) C4'-P energy: -63.866
bonds (distance) P-C4' energy: -72.658
flat angles C4'-P-C4' energy: -73.916
flat angles P-C4'-P energy: -46.729
tors. eta vs tors. theta energy: -109.710
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 204
Temperature: 0.964286
Total energy: -1167.935846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.935846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.791610 (E_RNA)
where:
Base-Base interactions energy: -833.290
where: short stacking energy: -322.742
Base-Backbone interact. energy: -0.449
local terms energy: -336.053023
where:
bonds (distance) C4'-P energy: -59.948
bonds (distance) P-C4' energy: -64.326
flat angles C4'-P-C4' energy: -70.530
flat angles P-C4'-P energy: -51.920
tors. eta vs tors. theta energy: -89.329
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: 3, replica: 3
=====================================
Write number: 204
Temperature: 1.028571
Total energy: -1074.977859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.977859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.015646 (E_RNA)
where:
Base-Base interactions energy: -735.768
where: short stacking energy: -303.588
Base-Backbone interact. energy: -1.073
local terms energy: -343.174934
where:
bonds (distance) C4'-P energy: -67.560
bonds (distance) P-C4' energy: -68.924
flat angles C4'-P-C4' energy: -73.420
flat angles P-C4'-P energy: -48.044
tors. eta vs tors. theta energy: -85.226
Dist. restrs. and SS energy: 5.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 204
Temperature: 1.092857
Total energy: -1052.757998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.757998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.606951 (E_RNA)
where:
Base-Base interactions energy: -736.195
where: short stacking energy: -308.401
Base-Backbone interact. energy: 0.771
local terms energy: -323.183306
where:
bonds (distance) C4'-P energy: -54.670
bonds (distance) P-C4' energy: -62.460
flat angles C4'-P-C4' energy: -64.809
flat angles P-C4'-P energy: -50.203
tors. eta vs tors. theta energy: -91.042
Dist. restrs. and SS energy: 5.849 (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: 5
=====================================
Write number: 204
Temperature: 1.157143
Total energy: -995.411786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.411786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.209741 (E_RNA)
where:
Base-Base interactions energy: -691.070
where: short stacking energy: -282.992
Base-Backbone interact. energy: 0.535
local terms energy: -308.674583
where:
bonds (distance) C4'-P energy: -53.817
bonds (distance) P-C4' energy: -61.429
flat angles C4'-P-C4' energy: -66.887
flat angles P-C4'-P energy: -45.815
tors. eta vs tors. theta energy: -80.727
Dist. restrs. and SS energy: 3.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 204
Temperature: 1.221429
Total energy: -948.517788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.517788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.939640 (E_RNA)
where:
Base-Base interactions energy: -696.611
where: short stacking energy: -268.879
Base-Backbone interact. energy: 0.184
local terms energy: -255.512980
where:
bonds (distance) C4'-P energy: -52.572
bonds (distance) P-C4' energy: -44.652
flat angles C4'-P-C4' energy: -51.871
flat angles P-C4'-P energy: -39.855
tors. eta vs tors. theta energy: -66.563
Dist. restrs. and SS energy: 3.422 (S_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: 204
Temperature: 1.285714
Total energy: -894.186627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.186627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.451205 (E_RNA)
where:
Base-Base interactions energy: -628.383
where: short stacking energy: -247.556
Base-Backbone interact. energy: -1.648
local terms energy: -275.420092
where:
bonds (distance) C4'-P energy: -56.000
bonds (distance) P-C4' energy: -56.163
flat angles C4'-P-C4' energy: -67.896
flat angles P-C4'-P energy: -36.247
tors. eta vs tors. theta energy: -59.115
Dist. restrs. and SS energy: 11.265 (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: 8
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -763.224370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.224370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -782.664245 (E_RNA)
where:
Base-Base interactions energy: -567.841
where: short stacking energy: -217.175
Base-Backbone interact. energy: 0.352
local terms energy: -215.175275
where:
bonds (distance) C4'-P energy: -51.526
bonds (distance) P-C4' energy: -40.315
flat angles C4'-P-C4' energy: -37.702
flat angles P-C4'-P energy: -27.338
tors. eta vs tors. theta energy: -58.294
Dist. restrs. and SS energy: 19.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -1277.234341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.234341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.541214 (E_RNA)
where:
Base-Base interactions energy: -899.597
where: short stacking energy: -382.515
Base-Backbone interact. energy: -0.552
local terms energy: -379.392211
where:
bonds (distance) C4'-P energy: -58.107
bonds (distance) P-C4' energy: -75.751
flat angles C4'-P-C4' energy: -80.148
flat angles P-C4'-P energy: -54.850
tors. eta vs tors. theta energy: -110.536
Dist. restrs. and SS energy: 2.307 (S_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: 205
Temperature: 0.964286
Total energy: -1188.096640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.096640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.476159 (E_RNA)
where:
Base-Base interactions energy: -842.382
where: short stacking energy: -335.664
Base-Backbone interact. energy: -0.852
local terms energy: -347.242652
where:
bonds (distance) C4'-P energy: -57.178
bonds (distance) P-C4' energy: -65.795
flat angles C4'-P-C4' energy: -82.365
flat angles P-C4'-P energy: -55.824
tors. eta vs tors. theta energy: -86.081
Dist. restrs. and SS energy: 2.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 205
Temperature: 1.028571
Total energy: -1095.101333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.101333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.755736 (E_RNA)
where:
Base-Base interactions energy: -769.667
where: short stacking energy: -323.761
Base-Backbone interact. energy: 0.010
local terms energy: -328.098412
where:
bonds (distance) C4'-P energy: -53.480
bonds (distance) P-C4' energy: -61.528
flat angles C4'-P-C4' energy: -73.078
flat angles P-C4'-P energy: -52.494
tors. eta vs tors. theta energy: -87.518
Dist. restrs. and SS energy: 2.654 (S_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: 205
Temperature: 1.092857
Total energy: -1069.594976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.594976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.650444 (E_RNA)
where:
Base-Base interactions energy: -752.761
where: short stacking energy: -317.881
Base-Backbone interact. energy: 0.271
local terms energy: -326.159960
where:
bonds (distance) C4'-P energy: -61.755
bonds (distance) P-C4' energy: -59.297
flat angles C4'-P-C4' energy: -72.750
flat angles P-C4'-P energy: -38.764
tors. eta vs tors. theta energy: -93.595
Dist. restrs. and SS energy: 6.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.999 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 205
Temperature: 1.157143
Total energy: -1025.311403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.311403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.043643 (E_RNA)
where:
Base-Base interactions energy: -734.832
where: short stacking energy: -285.844
Base-Backbone interact. energy: 0.175
local terms energy: -297.387011
where:
bonds (distance) C4'-P energy: -57.350
bonds (distance) P-C4' energy: -55.071
flat angles C4'-P-C4' energy: -63.254
flat angles P-C4'-P energy: -40.971
tors. eta vs tors. theta energy: -80.742
Dist. restrs. and SS energy: 6.732 (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: 1
=====================================
Write number: 205
Temperature: 1.221429
Total energy: -968.398022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.398022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.156464 (E_RNA)
where:
Base-Base interactions energy: -679.023
where: short stacking energy: -263.150
Base-Backbone interact. energy: 1.405
local terms energy: -293.538534
where:
bonds (distance) C4'-P energy: -58.599
bonds (distance) P-C4' energy: -61.533
flat angles C4'-P-C4' energy: -60.615
flat angles P-C4'-P energy: -41.517
tors. eta vs tors. theta energy: -71.275
Dist. restrs. and SS energy: 2.758 (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: 6
=====================================
Write number: 205
Temperature: 1.285714
Total energy: -904.749724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.749724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.881562 (E_RNA)
where:
Base-Base interactions energy: -625.940
where: short stacking energy: -259.768
Base-Backbone interact. energy: -0.621
local terms energy: -285.319864
where:
bonds (distance) C4'-P energy: -59.348
bonds (distance) P-C4' energy: -56.713
flat angles C4'-P-C4' energy: -57.196
flat angles P-C4'-P energy: -41.301
tors. eta vs tors. theta energy: -70.763
Dist. restrs. and SS energy: 7.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -807.063744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.063744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.448082 (E_RNA)
where:
Base-Base interactions energy: -572.431
where: short stacking energy: -209.367
Base-Backbone interact. energy: -1.384
local terms energy: -245.632825
where:
bonds (distance) C4'-P energy: -39.530
bonds (distance) P-C4' energy: -64.755
flat angles C4'-P-C4' energy: -69.954
flat angles P-C4'-P energy: -24.978
tors. eta vs tors. theta energy: -46.415
Dist. restrs. and SS energy: 12.384 (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: 206
Temperature: 0.900000
Total energy: -1241.168778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.168778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.031913 (E_RNA)
where:
Base-Base interactions energy: -873.465
where: short stacking energy: -372.823
Base-Backbone interact. energy: 0.715
local terms energy: -370.282547
where:
bonds (distance) C4'-P energy: -64.421
bonds (distance) P-C4' energy: -63.368
flat angles C4'-P-C4' energy: -73.500
flat angles P-C4'-P energy: -59.657
tors. eta vs tors. theta energy: -109.335
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: 2, replica: 4
=====================================
Write number: 206
Temperature: 0.964286
Total energy: -1162.650555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.650555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.983605 (E_RNA)
where:
Base-Base interactions energy: -824.631
where: short stacking energy: -333.825
Base-Backbone interact. energy: -1.732
local terms energy: -337.620157
where:
bonds (distance) C4'-P energy: -61.501
bonds (distance) P-C4' energy: -66.116
flat angles C4'-P-C4' energy: -67.532
flat angles P-C4'-P energy: -48.543
tors. eta vs tors. theta energy: -93.928
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: 3, replica: 2
=====================================
Write number: 206
Temperature: 1.028571
Total energy: -1081.242709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.242709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.185145 (E_RNA)
where:
Base-Base interactions energy: -768.484
where: short stacking energy: -321.830
Base-Backbone interact. energy: -2.087
local terms energy: -321.652127
where:
bonds (distance) C4'-P energy: -55.519
bonds (distance) P-C4' energy: -55.960
flat angles C4'-P-C4' energy: -78.119
flat angles P-C4'-P energy: -40.278
tors. eta vs tors. theta energy: -91.776
Dist. restrs. and SS energy: 10.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 206
Temperature: 1.092857
Total energy: -1071.217502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.217502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.531844 (E_RNA)
where:
Base-Base interactions energy: -754.762
where: short stacking energy: -322.890
Base-Backbone interact. energy: -1.284
local terms energy: -317.485823
where:
bonds (distance) C4'-P energy: -55.871
bonds (distance) P-C4' energy: -64.335
flat angles C4'-P-C4' energy: -71.019
flat angles P-C4'-P energy: -45.563
tors. eta vs tors. theta energy: -80.699
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: 5, replica: 5
=====================================
Write number: 206
Temperature: 1.157143
Total energy: -1004.766344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1004.766344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.732689 (E_RNA)
where:
Base-Base interactions energy: -701.522
where: short stacking energy: -302.531
Base-Backbone interact. energy: -0.572
local terms energy: -308.637789
where:
bonds (distance) C4'-P energy: -48.656
bonds (distance) P-C4' energy: -72.532
flat angles C4'-P-C4' energy: -69.042
flat angles P-C4'-P energy: -38.748
tors. eta vs tors. theta energy: -79.660
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: 6, replica: 1
=====================================
Write number: 206
Temperature: 1.221429
Total energy: -992.256982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.256982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.653799 (E_RNA)
where:
Base-Base interactions energy: -713.751
where: short stacking energy: -295.027
Base-Backbone interact. energy: 0.990
local terms energy: -286.892653
where:
bonds (distance) C4'-P energy: -52.380
bonds (distance) P-C4' energy: -50.420
flat angles C4'-P-C4' energy: -63.459
flat angles P-C4'-P energy: -38.336
tors. eta vs tors. theta energy: -82.297
Dist. restrs. and SS energy: 7.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 206
Temperature: 1.285714
Total energy: -865.084987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.084987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.505134 (E_RNA)
where:
Base-Base interactions energy: -597.636
where: short stacking energy: -234.291
Base-Backbone interact. energy: -0.122
local terms energy: -277.747459
where:
bonds (distance) C4'-P energy: -51.094
bonds (distance) P-C4' energy: -63.155
flat angles C4'-P-C4' energy: -57.131
flat angles P-C4'-P energy: -36.639
tors. eta vs tors. theta energy: -69.728
Dist. restrs. and SS energy: 10.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -815.003743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.003743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.006880 (E_RNA)
where:
Base-Base interactions energy: -559.886
where: short stacking energy: -222.736
Base-Backbone interact. energy: -0.372
local terms energy: -267.748457
where:
bonds (distance) C4'-P energy: -60.894
bonds (distance) P-C4' energy: -49.091
flat angles C4'-P-C4' energy: -65.801
flat angles P-C4'-P energy: -39.386
tors. eta vs tors. theta energy: -52.576
Dist. restrs. and SS energy: 13.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -1228.484295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.484295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.391346 (E_RNA)
where:
Base-Base interactions energy: -858.123
where: short stacking energy: -358.004
Base-Backbone interact. energy: -2.124
local terms energy: -370.144621
where:
bonds (distance) C4'-P energy: -71.028
bonds (distance) P-C4' energy: -73.082
flat angles C4'-P-C4' energy: -76.350
flat angles P-C4'-P energy: -52.149
tors. eta vs tors. theta energy: -97.536
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 207
Temperature: 0.964286
Total energy: -1180.924589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.924589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.928677 (E_RNA)
where:
Base-Base interactions energy: -843.201
where: short stacking energy: -340.801
Base-Backbone interact. energy: -1.190
local terms energy: -338.537514
where:
bonds (distance) C4'-P energy: -62.570
bonds (distance) P-C4' energy: -57.189
flat angles C4'-P-C4' energy: -72.283
flat angles P-C4'-P energy: -53.475
tors. eta vs tors. theta energy: -93.021
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: 3, replica: 2
=====================================
Write number: 207
Temperature: 1.028571
Total energy: -1069.418251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.418251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.762202 (E_RNA)
where:
Base-Base interactions energy: -748.239
where: short stacking energy: -314.070
Base-Backbone interact. energy: -0.013
local terms energy: -331.509979
where:
bonds (distance) C4'-P energy: -64.007
bonds (distance) P-C4' energy: -62.596
flat angles C4'-P-C4' energy: -70.250
flat angles P-C4'-P energy: -42.396
tors. eta vs tors. theta energy: -92.262
Dist. restrs. and SS energy: 10.344 (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: 3
=====================================
Write number: 207
Temperature: 1.092857
Total energy: -1049.927064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.927064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.058269 (E_RNA)
where:
Base-Base interactions energy: -746.646
where: short stacking energy: -309.066
Base-Backbone interact. energy: 4.683
local terms energy: -311.095435
where:
bonds (distance) C4'-P energy: -61.643
bonds (distance) P-C4' energy: -58.744
flat angles C4'-P-C4' energy: -61.608
flat angles P-C4'-P energy: -49.737
tors. eta vs tors. theta energy: -79.364
Dist. restrs. and SS energy: 3.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 207
Temperature: 1.157143
Total energy: -1042.141019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.141019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.462218 (E_RNA)
where:
Base-Base interactions energy: -726.412
where: short stacking energy: -301.494
Base-Backbone interact. energy: -0.227
local terms energy: -323.823276
where:
bonds (distance) C4'-P energy: -56.013
bonds (distance) P-C4' energy: -69.279
flat angles C4'-P-C4' energy: -66.161
flat angles P-C4'-P energy: -41.840
tors. eta vs tors. theta energy: -90.530
Dist. restrs. and SS energy: 8.321 (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: 207
Temperature: 1.221429
Total energy: -979.465098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.465098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.346285 (E_RNA)
where:
Base-Base interactions energy: -691.396
where: short stacking energy: -273.936
Base-Backbone interact. energy: -0.392
local terms energy: -294.557519
where:
bonds (distance) C4'-P energy: -54.008
bonds (distance) P-C4' energy: -56.480
flat angles C4'-P-C4' energy: -63.604
flat angles P-C4'-P energy: -35.680
tors. eta vs tors. theta energy: -84.786
Dist. restrs. and SS energy: 6.881 (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: 207
Temperature: 1.285714
Total energy: -833.142430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.142430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.366474 (E_RNA)
where:
Base-Base interactions energy: -584.587
where: short stacking energy: -218.285
Base-Backbone interact. energy: 1.978
local terms energy: -261.758214
where:
bonds (distance) C4'-P energy: -50.132
bonds (distance) P-C4' energy: -52.612
flat angles C4'-P-C4' energy: -72.379
flat angles P-C4'-P energy: -32.983
tors. eta vs tors. theta energy: -53.652
Dist. restrs. and SS energy: 11.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -818.628065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.628065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.427897 (E_RNA)
where:
Base-Base interactions energy: -573.665
where: short stacking energy: -220.112
Base-Backbone interact. energy: 0.614
local terms energy: -262.377164
where:
bonds (distance) C4'-P energy: -61.869
bonds (distance) P-C4' energy: -58.760
flat angles C4'-P-C4' energy: -57.936
flat angles P-C4'-P energy: -26.232
tors. eta vs tors. theta energy: -57.580
Dist. restrs. and SS energy: 16.800 (S_DIST_RNA)
chem. 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: -1224.693783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.693783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.036194 (E_RNA)
where:
Base-Base interactions energy: -866.165
where: short stacking energy: -367.259
Base-Backbone interact. energy: -0.694
local terms energy: -361.177123
where:
bonds (distance) C4'-P energy: -69.899
bonds (distance) P-C4' energy: -65.220
flat angles C4'-P-C4' energy: -75.104
flat angles P-C4'-P energy: -54.336
tors. eta vs tors. theta energy: -96.619
Dist. restrs. and SS energy: 3.342 (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: 4
=====================================
Write number: 208
Temperature: 0.964286
Total energy: -1155.564242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.564242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.861190 (E_RNA)
where:
Base-Base interactions energy: -822.441
where: short stacking energy: -341.477
Base-Backbone interact. energy: -0.581
local terms energy: -334.839652
where:
bonds (distance) C4'-P energy: -56.447
bonds (distance) P-C4' energy: -68.560
flat angles C4'-P-C4' energy: -75.511
flat angles P-C4'-P energy: -47.107
tors. eta vs tors. theta energy: -87.214
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: 3, replica: 2
=====================================
Write number: 208
Temperature: 1.028571
Total energy: -1111.604986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.604986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.373461 (E_RNA)
where:
Base-Base interactions energy: -787.878
where: short stacking energy: -333.136
Base-Backbone interact. energy: -2.521
local terms energy: -335.974016
where:
bonds (distance) C4'-P energy: -62.259
bonds (distance) P-C4' energy: -62.893
flat angles C4'-P-C4' energy: -76.766
flat angles P-C4'-P energy: -40.809
tors. eta vs tors. theta energy: -93.247
Dist. restrs. and SS energy: 14.768 (S_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: 208
Temperature: 1.092857
Total energy: -1032.186159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.186159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.636201 (E_RNA)
where:
Base-Base interactions energy: -731.078
where: short stacking energy: -291.475
Base-Backbone interact. energy: 2.220
local terms energy: -305.778120
where:
bonds (distance) C4'-P energy: -62.317
bonds (distance) P-C4' energy: -60.717
flat angles C4'-P-C4' energy: -68.697
flat angles P-C4'-P energy: -43.076
tors. eta vs tors. theta energy: -70.972
Dist. restrs. and SS energy: 2.450 (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: 5
=====================================
Write number: 208
Temperature: 1.157143
Total energy: -1024.808681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.808681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.535042 (E_RNA)
where:
Base-Base interactions energy: -728.632
where: short stacking energy: -305.166
Base-Backbone interact. energy: -1.413
local terms energy: -302.489656
where:
bonds (distance) C4'-P energy: -53.761
bonds (distance) P-C4' energy: -54.554
flat angles C4'-P-C4' energy: -64.301
flat angles P-C4'-P energy: -39.895
tors. eta vs tors. theta energy: -89.979
Dist. restrs. and SS energy: 7.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 208
Temperature: 1.221429
Total energy: -962.775776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.775776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.389597 (E_RNA)
where:
Base-Base interactions energy: -673.316
where: short stacking energy: -262.621
Base-Backbone interact. energy: 1.224
local terms energy: -294.297300
where:
bonds (distance) C4'-P energy: -62.848
bonds (distance) P-C4' energy: -61.692
flat angles C4'-P-C4' energy: -56.770
flat angles P-C4'-P energy: -44.698
tors. eta vs tors. theta energy: -68.290
Dist. restrs. and SS energy: 3.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 208
Temperature: 1.285714
Total energy: -861.672925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.672925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.106124 (E_RNA)
where:
Base-Base interactions energy: -619.438
where: short stacking energy: -244.161
Base-Backbone interact. energy: -1.354
local terms energy: -251.313643
where:
bonds (distance) C4'-P energy: -42.588
bonds (distance) P-C4' energy: -52.337
flat angles C4'-P-C4' energy: -62.037
flat angles P-C4'-P energy: -26.981
tors. eta vs tors. theta energy: -67.370
Dist. restrs. and SS energy: 10.433 (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: 8
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -792.636799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -792.636799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.895629 (E_RNA)
where:
Base-Base interactions energy: -570.483
where: short stacking energy: -225.407
Base-Backbone interact. energy: 1.582
local terms energy: -235.994722
where:
bonds (distance) C4'-P energy: -52.836
bonds (distance) P-C4' energy: -51.023
flat angles C4'-P-C4' energy: -52.714
flat angles P-C4'-P energy: -30.339
tors. eta vs tors. theta energy: -49.082
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: 7
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -1245.400167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.400167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.676929 (E_RNA)
where:
Base-Base interactions energy: -889.869
where: short stacking energy: -363.889
Base-Backbone interact. energy: -0.785
local terms energy: -356.022260
where:
bonds (distance) C4'-P energy: -65.995
bonds (distance) P-C4' energy: -68.786
flat angles C4'-P-C4' energy: -69.159
flat angles P-C4'-P energy: -55.634
tors. eta vs tors. theta energy: -96.448
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: 2, replica: 4
=====================================
Write number: 209
Temperature: 0.964286
Total energy: -1160.223811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.223811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.866341 (E_RNA)
where:
Base-Base interactions energy: -829.031
where: short stacking energy: -324.086
Base-Backbone interact. energy: -1.255
local terms energy: -332.579732
where:
bonds (distance) C4'-P energy: -58.202
bonds (distance) P-C4' energy: -57.301
flat angles C4'-P-C4' energy: -77.665
flat angles P-C4'-P energy: -58.379
tors. eta vs tors. theta energy: -81.032
Dist. restrs. and SS energy: 2.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 209
Temperature: 1.028571
Total energy: -1086.508285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.508285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.629593 (E_RNA)
where:
Base-Base interactions energy: -747.479
where: short stacking energy: -304.832
Base-Backbone interact. energy: -0.478
local terms energy: -347.613411
where:
bonds (distance) C4'-P energy: -63.719
bonds (distance) P-C4' energy: -73.761
flat angles C4'-P-C4' energy: -74.523
flat angles P-C4'-P energy: -38.786
tors. eta vs tors. theta energy: -96.824
Dist. restrs. and SS energy: 7.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 209
Temperature: 1.092857
Total energy: -1055.865200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.865200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.327468 (E_RNA)
where:
Base-Base interactions energy: -740.234
where: short stacking energy: -296.097
Base-Backbone interact. energy: -1.418
local terms energy: -315.676320
where:
bonds (distance) C4'-P energy: -62.179
bonds (distance) P-C4' energy: -57.643
flat angles C4'-P-C4' energy: -74.769
flat angles P-C4'-P energy: -45.765
tors. eta vs tors. theta energy: -75.320
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: 5, replica: 5
=====================================
Write number: 209
Temperature: 1.157143
Total energy: -987.113255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.113255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.071057 (E_RNA)
where:
Base-Base interactions energy: -689.935
where: short stacking energy: -283.302
Base-Backbone interact. energy: -2.056
local terms energy: -302.080565
where:
bonds (distance) C4'-P energy: -54.258
bonds (distance) P-C4' energy: -66.991
flat angles C4'-P-C4' energy: -67.798
flat angles P-C4'-P energy: -35.155
tors. eta vs tors. theta energy: -77.879
Dist. restrs. and SS energy: 6.958 (S_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: 209
Temperature: 1.221429
Total energy: -960.912632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.912632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.333129 (E_RNA)
where:
Base-Base interactions energy: -705.140
where: short stacking energy: -280.154
Base-Backbone interact. energy: 1.294
local terms energy: -261.486522
where:
bonds (distance) C4'-P energy: -39.305
bonds (distance) P-C4' energy: -54.459
flat angles C4'-P-C4' energy: -57.251
flat angles P-C4'-P energy: -34.990
tors. eta vs tors. theta energy: -75.482
Dist. restrs. and SS energy: 4.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 209
Temperature: 1.285714
Total energy: -877.689109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.689109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.039642 (E_RNA)
where:
Base-Base interactions energy: -623.354
where: short stacking energy: -261.613
Base-Backbone interact. energy: -0.821
local terms energy: -262.865339
where:
bonds (distance) C4'-P energy: -54.324
bonds (distance) P-C4' energy: -56.145
flat angles C4'-P-C4' energy: -45.138
flat angles P-C4'-P energy: -30.701
tors. eta vs tors. theta energy: -76.558
Dist. restrs. and SS energy: 9.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -813.825740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.825740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.307654 (E_RNA)
where:
Base-Base interactions energy: -589.476
where: short stacking energy: -229.302
Base-Backbone interact. energy: -0.386
local terms energy: -232.444906
where:
bonds (distance) C4'-P energy: -41.351
bonds (distance) P-C4' energy: -52.953
flat angles C4'-P-C4' energy: -48.249
flat angles P-C4'-P energy: -38.233
tors. eta vs tors. theta energy: -51.659
Dist. restrs. and SS energy: 8.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -1233.779830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.779830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.512510 (E_RNA)
where:
Base-Base interactions energy: -873.684
where: short stacking energy: -374.530
Base-Backbone interact. energy: -0.474
local terms energy: -361.354624
where:
bonds (distance) C4'-P energy: -69.337
bonds (distance) P-C4' energy: -65.076
flat angles C4'-P-C4' energy: -71.280
flat angles P-C4'-P energy: -52.074
tors. eta vs tors. theta energy: -103.587
Dist. restrs. and SS energy: 1.733 (S_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: 210
Temperature: 0.964286
Total energy: -1151.812487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.812487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.354924 (E_RNA)
where:
Base-Base interactions energy: -832.366
where: short stacking energy: -336.059
Base-Backbone interact. energy: 5.325
local terms energy: -326.313798
where:
bonds (distance) C4'-P energy: -52.706
bonds (distance) P-C4' energy: -65.394
flat angles C4'-P-C4' energy: -71.488
flat angles P-C4'-P energy: -54.778
tors. eta vs tors. theta energy: -81.948
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 210
Temperature: 1.028571
Total energy: -1066.627140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.627140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.567264 (E_RNA)
where:
Base-Base interactions energy: -742.958
where: short stacking energy: -303.963
Base-Backbone interact. energy: -2.333
local terms energy: -324.276081
where:
bonds (distance) C4'-P energy: -57.584
bonds (distance) P-C4' energy: -63.488
flat angles C4'-P-C4' energy: -63.493
flat angles P-C4'-P energy: -53.477
tors. eta vs tors. theta energy: -86.234
Dist. restrs. and SS energy: 2.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 210
Temperature: 1.092857
Total energy: -1065.055390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.055390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.490023 (E_RNA)
where:
Base-Base interactions energy: -739.018
where: short stacking energy: -311.646
Base-Backbone interact. energy: -1.003
local terms energy: -331.468645
where:
bonds (distance) C4'-P energy: -65.415
bonds (distance) P-C4' energy: -65.797
flat angles C4'-P-C4' energy: -64.772
flat angles P-C4'-P energy: -44.130
tors. eta vs tors. theta energy: -91.355
Dist. restrs. and SS energy: 6.435 (S_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: 210
Temperature: 1.157143
Total energy: -1001.370739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.370739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.422767 (E_RNA)
where:
Base-Base interactions energy: -707.968
where: short stacking energy: -282.358
Base-Backbone interact. energy: -1.424
local terms energy: -297.030879
where:
bonds (distance) C4'-P energy: -47.817
bonds (distance) P-C4' energy: -65.877
flat angles C4'-P-C4' energy: -68.621
flat angles P-C4'-P energy: -35.359
tors. eta vs tors. theta energy: -79.357
Dist. restrs. and SS energy: 5.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 210
Temperature: 1.221429
Total energy: -985.324133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.324133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.958820 (E_RNA)
where:
Base-Base interactions energy: -690.938
where: short stacking energy: -286.693
Base-Backbone interact. energy: -0.135
local terms energy: -304.885730
where:
bonds (distance) C4'-P energy: -47.782
bonds (distance) P-C4' energy: -65.075
flat angles C4'-P-C4' energy: -69.197
flat angles P-C4'-P energy: -46.195
tors. eta vs tors. theta energy: -76.638
Dist. restrs. and SS energy: 10.635 (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: 6
=====================================
Write number: 210
Temperature: 1.285714
Total energy: -882.386349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -882.386349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.062815 (E_RNA)
where:
Base-Base interactions energy: -633.548
where: short stacking energy: -252.902
Base-Backbone interact. energy: -1.060
local terms energy: -253.454927
where:
bonds (distance) C4'-P energy: -41.834
bonds (distance) P-C4' energy: -49.872
flat angles C4'-P-C4' energy: -52.147
flat angles P-C4'-P energy: -40.088
tors. eta vs tors. theta energy: -69.514
Dist. restrs. and SS energy: 5.676 (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: 8
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -772.680173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.680173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.067869 (E_RNA)
where:
Base-Base interactions energy: -551.308
where: short stacking energy: -205.837
Base-Backbone interact. energy: -0.638
local terms energy: -236.122406
where:
bonds (distance) C4'-P energy: -53.457
bonds (distance) P-C4' energy: -49.926
flat angles C4'-P-C4' energy: -54.057
flat angles P-C4'-P energy: -28.311
tors. eta vs tors. theta energy: -50.370
Dist. restrs. and SS energy: 15.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -1256.384581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.384581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.999792 (E_RNA)
where:
Base-Base interactions energy: -878.905
where: short stacking energy: -366.195
Base-Backbone interact. energy: -1.529
local terms energy: -378.565731
where:
bonds (distance) C4'-P energy: -67.639
bonds (distance) P-C4' energy: -70.000
flat angles C4'-P-C4' energy: -84.434
flat angles P-C4'-P energy: -55.795
tors. eta vs tors. theta energy: -100.697
Dist. restrs. and SS energy: 2.615 (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: 4
=====================================
Write number: 211
Temperature: 0.964286
Total energy: -1149.640812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.640812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.909200 (E_RNA)
where:
Base-Base interactions energy: -816.836
where: short stacking energy: -326.302
Base-Backbone interact. energy: -0.458
local terms energy: -334.614837
where:
bonds (distance) C4'-P energy: -63.623
bonds (distance) P-C4' energy: -65.470
flat angles C4'-P-C4' energy: -76.157
flat angles P-C4'-P energy: -40.740
tors. eta vs tors. theta energy: -88.626
Dist. restrs. and SS energy: 2.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 211
Temperature: 1.028571
Total energy: -1076.958276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.958276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.734695 (E_RNA)
where:
Base-Base interactions energy: -752.358
where: short stacking energy: -303.939
Base-Backbone interact. energy: -1.452
local terms energy: -327.924113
where:
bonds (distance) C4'-P energy: -53.785
bonds (distance) P-C4' energy: -64.463
flat angles C4'-P-C4' energy: -74.573
flat angles P-C4'-P energy: -48.265
tors. eta vs tors. theta energy: -86.839
Dist. restrs. and SS energy: 4.776 (S_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: 211
Temperature: 1.092857
Total energy: -1063.085374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.085374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.713683 (E_RNA)
where:
Base-Base interactions energy: -764.955
where: short stacking energy: -320.941
Base-Backbone interact. energy: -0.742
local terms energy: -301.015832
where:
bonds (distance) C4'-P energy: -50.556
bonds (distance) P-C4' energy: -50.699
flat angles C4'-P-C4' energy: -67.517
flat angles P-C4'-P energy: -40.279
tors. eta vs tors. theta energy: -91.965
Dist. restrs. and SS energy: 3.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 211
Temperature: 1.157143
Total energy: -1028.685667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.685667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.635629 (E_RNA)
where:
Base-Base interactions energy: -750.566
where: short stacking energy: -310.336
Base-Backbone interact. energy: 1.882
local terms energy: -288.950957
where:
bonds (distance) C4'-P energy: -58.532
bonds (distance) P-C4' energy: -47.756
flat angles C4'-P-C4' energy: -61.995
flat angles P-C4'-P energy: -39.156
tors. eta vs tors. theta energy: -81.511
Dist. restrs. and SS energy: 8.950 (S_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: 211
Temperature: 1.221429
Total energy: -993.159569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.159569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.542630 (E_RNA)
where:
Base-Base interactions energy: -704.247
where: short stacking energy: -305.487
Base-Backbone interact. energy: 3.768
local terms energy: -299.064524
where:
bonds (distance) C4'-P energy: -37.076
bonds (distance) P-C4' energy: -59.186
flat angles C4'-P-C4' energy: -79.379
flat angles P-C4'-P energy: -33.653
tors. eta vs tors. theta energy: -89.772
Dist. restrs. and SS energy: 6.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 211
Temperature: 1.285714
Total energy: -885.793015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.793015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.936005 (E_RNA)
where:
Base-Base interactions energy: -631.327
where: short stacking energy: -250.648
Base-Backbone interact. energy: -0.019
local terms energy: -259.590448
where:
bonds (distance) C4'-P energy: -42.939
bonds (distance) P-C4' energy: -51.146
flat angles C4'-P-C4' energy: -63.413
flat angles P-C4'-P energy: -38.818
tors. eta vs tors. theta energy: -63.275
Dist. restrs. and SS energy: 5.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -807.471197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.471197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.875413 (E_RNA)
where:
Base-Base interactions energy: -574.321
where: short stacking energy: -211.323
Base-Backbone interact. energy: 0.469
local terms energy: -242.023742
where:
bonds (distance) C4'-P energy: -53.952
bonds (distance) P-C4' energy: -51.123
flat angles C4'-P-C4' energy: -61.354
flat angles P-C4'-P energy: -25.377
tors. eta vs tors. theta energy: -50.218
Dist. restrs. and SS energy: 8.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -1223.166018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.166018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.182127 (E_RNA)
where:
Base-Base interactions energy: -866.537
where: short stacking energy: -346.752
Base-Backbone interact. energy: -2.005
local terms energy: -356.640471
where:
bonds (distance) C4'-P energy: -65.224
bonds (distance) P-C4' energy: -66.704
flat angles C4'-P-C4' energy: -76.133
flat angles P-C4'-P energy: -50.309
tors. eta vs tors. theta energy: -98.271
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: 2, replica: 4
=====================================
Write number: 212
Temperature: 0.964286
Total energy: -1168.605244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.605244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.600815 (E_RNA)
where:
Base-Base interactions energy: -831.250
where: short stacking energy: -347.262
Base-Backbone interact. energy: -0.687
local terms energy: -338.664320
where:
bonds (distance) C4'-P energy: -59.312
bonds (distance) P-C4' energy: -62.959
flat angles C4'-P-C4' energy: -70.505
flat angles P-C4'-P energy: -47.612
tors. eta vs tors. theta energy: -98.276
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 212
Temperature: 1.028571
Total energy: -1092.756604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.756604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.282529 (E_RNA)
where:
Base-Base interactions energy: -763.817
where: short stacking energy: -311.929
Base-Backbone interact. energy: -0.754
local terms energy: -330.712061
where:
bonds (distance) C4'-P energy: -66.015
bonds (distance) P-C4' energy: -62.782
flat angles C4'-P-C4' energy: -64.702
flat angles P-C4'-P energy: -53.671
tors. eta vs tors. theta energy: -83.542
Dist. restrs. and SS energy: 2.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 212
Temperature: 1.092857
Total energy: -1056.516813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.516813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.473907 (E_RNA)
where:
Base-Base interactions energy: -746.530
where: short stacking energy: -303.111
Base-Backbone interact. energy: -1.928
local terms energy: -313.016031
where:
bonds (distance) C4'-P energy: -64.756
bonds (distance) P-C4' energy: -57.576
flat angles C4'-P-C4' energy: -62.787
flat angles P-C4'-P energy: -38.917
tors. eta vs tors. theta energy: -88.980
Dist. restrs. and SS energy: 4.957 (S_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: 212
Temperature: 1.157143
Total energy: -1023.310836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.310836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.614874 (E_RNA)
where:
Base-Base interactions energy: -717.233
where: short stacking energy: -296.879
Base-Backbone interact. energy: -1.200
local terms energy: -313.182570
where:
bonds (distance) C4'-P energy: -66.291
bonds (distance) P-C4' energy: -59.391
flat angles C4'-P-C4' energy: -65.068
flat angles P-C4'-P energy: -39.865
tors. eta vs tors. theta energy: -82.568
Dist. restrs. and SS energy: 8.304 (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: 5
=====================================
Write number: 212
Temperature: 1.221429
Total energy: -976.262240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.262240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.072673 (E_RNA)
where:
Base-Base interactions energy: -710.342
where: short stacking energy: -290.004
Base-Backbone interact. energy: 3.062
local terms energy: -273.792482
where:
bonds (distance) C4'-P energy: -42.472
bonds (distance) P-C4' energy: -57.948
flat angles C4'-P-C4' energy: -55.737
flat angles P-C4'-P energy: -43.194
tors. eta vs tors. theta energy: -74.442
Dist. restrs. and SS energy: 4.810 (S_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: 212
Temperature: 1.285714
Total energy: -820.298655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.298655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.079375 (E_RNA)
where:
Base-Base interactions energy: -570.236
where: short stacking energy: -215.524
Base-Backbone interact. energy: 0.077
local terms energy: -258.919948
where:
bonds (distance) C4'-P energy: -53.739
bonds (distance) P-C4' energy: -54.052
flat angles C4'-P-C4' energy: -58.402
flat angles P-C4'-P energy: -33.891
tors. eta vs tors. theta energy: -58.837
Dist. restrs. and SS energy: 8.781 (S_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: 212
Temperature: 1.350000
Total energy: -851.772881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.772881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.197675 (E_RNA)
where:
Base-Base interactions energy: -608.618
where: short stacking energy: -229.710
Base-Backbone interact. energy: 0.168
local terms energy: -250.747565
where:
bonds (distance) C4'-P energy: -40.288
bonds (distance) P-C4' energy: -56.231
flat angles C4'-P-C4' energy: -58.454
flat angles P-C4'-P energy: -35.242
tors. eta vs tors. theta energy: -60.533
Dist. restrs. and SS energy: 7.425 (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: 7
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -1233.326054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.326054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.038519 (E_RNA)
where:
Base-Base interactions energy: -861.256
where: short stacking energy: -362.133
Base-Backbone interact. energy: -1.600
local terms energy: -372.182438
where:
bonds (distance) C4'-P energy: -72.714
bonds (distance) P-C4' energy: -70.133
flat angles C4'-P-C4' energy: -75.940
flat angles P-C4'-P energy: -56.900
tors. eta vs tors. theta energy: -96.495
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: 2, replica: 4
=====================================
Write number: 213
Temperature: 0.964286
Total energy: -1178.734171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.734171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.173637 (E_RNA)
where:
Base-Base interactions energy: -825.904
where: short stacking energy: -327.712
Base-Backbone interact. energy: -0.261
local terms energy: -355.008528
where:
bonds (distance) C4'-P energy: -68.244
bonds (distance) P-C4' energy: -70.010
flat angles C4'-P-C4' energy: -77.266
flat angles P-C4'-P energy: -50.433
tors. eta vs tors. theta energy: -89.055
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: 3
=====================================
Write number: 213
Temperature: 1.028571
Total energy: -1073.734633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.734633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.532889 (E_RNA)
where:
Base-Base interactions energy: -752.945
where: short stacking energy: -312.119
Base-Backbone interact. energy: -1.340
local terms energy: -322.247679
where:
bonds (distance) C4'-P energy: -65.880
bonds (distance) P-C4' energy: -60.708
flat angles C4'-P-C4' energy: -62.024
flat angles P-C4'-P energy: -48.806
tors. eta vs tors. theta energy: -84.829
Dist. restrs. and SS energy: 2.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 213
Temperature: 1.092857
Total energy: -1033.223869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.223869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.912686 (E_RNA)
where:
Base-Base interactions energy: -733.584
where: short stacking energy: -289.622
Base-Backbone interact. energy: -1.354
local terms energy: -301.974593
where:
bonds (distance) C4'-P energy: -51.940
bonds (distance) P-C4' energy: -58.827
flat angles C4'-P-C4' energy: -65.064
flat angles P-C4'-P energy: -44.677
tors. eta vs tors. theta energy: -81.466
Dist. restrs. and SS energy: 3.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 213
Temperature: 1.157143
Total energy: -992.806099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.806099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.325774 (E_RNA)
where:
Base-Base interactions energy: -703.758
where: short stacking energy: -288.626
Base-Backbone interact. energy: -1.144
local terms energy: -298.423125
where:
bonds (distance) C4'-P energy: -49.006
bonds (distance) P-C4' energy: -68.402
flat angles C4'-P-C4' energy: -56.868
flat angles P-C4'-P energy: -47.860
tors. eta vs tors. theta energy: -76.286
Dist. restrs. and SS energy: 10.520 (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: 5
=====================================
Write number: 213
Temperature: 1.221429
Total energy: -1000.781244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1000.781244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.470282 (E_RNA)
where:
Base-Base interactions energy: -707.724
where: short stacking energy: -293.285
Base-Backbone interact. energy: -0.740
local terms energy: -298.005988
where:
bonds (distance) C4'-P energy: -51.912
bonds (distance) P-C4' energy: -67.285
flat angles C4'-P-C4' energy: -63.081
flat angles P-C4'-P energy: -41.225
tors. eta vs tors. theta energy: -74.502
Dist. restrs. and SS energy: 5.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 213
Temperature: 1.285714
Total energy: -859.374942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.374942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.090128 (E_RNA)
where:
Base-Base interactions energy: -619.226
where: short stacking energy: -240.296
Base-Backbone interact. energy: -0.633
local terms energy: -251.230842
where:
bonds (distance) C4'-P energy: -60.169
bonds (distance) P-C4' energy: -50.752
flat angles C4'-P-C4' energy: -47.530
flat angles P-C4'-P energy: -32.454
tors. eta vs tors. theta energy: -60.326
Dist. restrs. and SS energy: 11.715 (S_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: 213
Temperature: 1.350000
Total energy: -809.663526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.663526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.886774 (E_RNA)
where:
Base-Base interactions energy: -587.351
where: short stacking energy: -239.263
Base-Backbone interact. energy: 2.433
local terms energy: -242.968869
where:
bonds (distance) C4'-P energy: -45.639
bonds (distance) P-C4' energy: -46.998
flat angles C4'-P-C4' energy: -59.215
flat angles P-C4'-P energy: -31.071
tors. eta vs tors. theta energy: -60.046
Dist. restrs. and SS energy: 18.223 (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: 214
Temperature: 0.900000
Total energy: -1230.290588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.290588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.874804 (E_RNA)
where:
Base-Base interactions energy: -870.806
where: short stacking energy: -373.914
Base-Backbone interact. energy: -0.823
local terms energy: -362.245503
where:
bonds (distance) C4'-P energy: -64.283
bonds (distance) P-C4' energy: -72.121
flat angles C4'-P-C4' energy: -67.210
flat angles P-C4'-P energy: -53.313
tors. eta vs tors. theta energy: -105.318
Dist. restrs. and SS energy: 3.584 (S_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: 214
Temperature: 0.964286
Total energy: -1184.236505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.236505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.458696 (E_RNA)
where:
Base-Base interactions energy: -843.995
where: short stacking energy: -346.990
Base-Backbone interact. energy: -0.181
local terms energy: -342.283515
where:
bonds (distance) C4'-P energy: -56.175
bonds (distance) P-C4' energy: -64.419
flat angles C4'-P-C4' energy: -76.065
flat angles P-C4'-P energy: -52.646
tors. eta vs tors. theta energy: -92.979
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: 3, replica: 3
=====================================
Write number: 214
Temperature: 1.028571
Total energy: -1089.570755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.570755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.255452 (E_RNA)
where:
Base-Base interactions energy: -765.580
where: short stacking energy: -329.754
Base-Backbone interact. energy: -1.141
local terms energy: -324.534476
where:
bonds (distance) C4'-P energy: -67.408
bonds (distance) P-C4' energy: -54.720
flat angles C4'-P-C4' energy: -68.525
flat angles P-C4'-P energy: -45.460
tors. eta vs tors. theta energy: -88.421
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: 4, replica: 1
=====================================
Write number: 214
Temperature: 1.092857
Total energy: -1050.378231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.378231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.005228 (E_RNA)
where:
Base-Base interactions energy: -748.727
where: short stacking energy: -304.673
Base-Backbone interact. energy: -0.972
local terms energy: -303.305461
where:
bonds (distance) C4'-P energy: -62.936
bonds (distance) P-C4' energy: -61.876
flat angles C4'-P-C4' energy: -57.923
flat angles P-C4'-P energy: -41.130
tors. eta vs tors. theta energy: -79.440
Dist. restrs. and SS energy: 2.627 (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: 2
=====================================
Write number: 214
Temperature: 1.157143
Total energy: -994.118957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.118957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.222872 (E_RNA)
where:
Base-Base interactions energy: -698.648
where: short stacking energy: -286.272
Base-Backbone interact. energy: 3.395
local terms energy: -307.969988
where:
bonds (distance) C4'-P energy: -59.837
bonds (distance) P-C4' energy: -66.348
flat angles C4'-P-C4' energy: -65.609
flat angles P-C4'-P energy: -34.794
tors. eta vs tors. theta energy: -81.382
Dist. restrs. and SS energy: 9.104 (S_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: 214
Temperature: 1.221429
Total energy: -972.483778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.483778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.304833 (E_RNA)
where:
Base-Base interactions energy: -670.384
where: short stacking energy: -292.984
Base-Backbone interact. energy: 0.714
local terms energy: -310.634430
where:
bonds (distance) C4'-P energy: -54.793
bonds (distance) P-C4' energy: -62.568
flat angles C4'-P-C4' energy: -75.353
flat angles P-C4'-P energy: -39.454
tors. eta vs tors. theta energy: -78.467
Dist. restrs. and SS energy: 7.821 (S_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: 214
Temperature: 1.285714
Total energy: -851.767837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.767837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -864.273527 (E_RNA)
where:
Base-Base interactions energy: -601.948
where: short stacking energy: -226.078
Base-Backbone interact. energy: 0.421
local terms energy: -262.746212
where:
bonds (distance) C4'-P energy: -48.463
bonds (distance) P-C4' energy: -63.967
flat angles C4'-P-C4' energy: -53.391
flat angles P-C4'-P energy: -29.905
tors. eta vs tors. theta energy: -67.021
Dist. restrs. and SS energy: 12.506 (S_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: 214
Temperature: 1.350000
Total energy: -826.876279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.876279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.404708 (E_RNA)
where:
Base-Base interactions energy: -596.781
where: short stacking energy: -245.904
Base-Backbone interact. energy: -0.303
local terms energy: -240.320357
where:
bonds (distance) C4'-P energy: -39.721
bonds (distance) P-C4' energy: -55.493
flat angles C4'-P-C4' energy: -50.907
flat angles P-C4'-P energy: -30.654
tors. eta vs tors. theta energy: -63.545
Dist. restrs. and SS energy: 10.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -1256.015257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.015257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.949499 (E_RNA)
where:
Base-Base interactions energy: -892.242
where: short stacking energy: -383.170
Base-Backbone interact. energy: -0.349
local terms energy: -365.358622
where:
bonds (distance) C4'-P energy: -64.364
bonds (distance) P-C4' energy: -60.311
flat angles C4'-P-C4' energy: -76.459
flat angles P-C4'-P energy: -56.823
tors. eta vs tors. theta energy: -107.403
Dist. restrs. and SS energy: 1.934 (S_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: 215
Temperature: 0.964286
Total energy: -1124.036139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.036139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.123360 (E_RNA)
where:
Base-Base interactions energy: -784.542
where: short stacking energy: -331.481
Base-Backbone interact. energy: 0.231
local terms energy: -342.812301
where:
bonds (distance) C4'-P energy: -67.594
bonds (distance) P-C4' energy: -65.925
flat angles C4'-P-C4' energy: -70.832
flat angles P-C4'-P energy: -51.308
tors. eta vs tors. theta energy: -87.154
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: 3, replica: 4
=====================================
Write number: 215
Temperature: 1.028571
Total energy: -1165.818463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.818463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.845540 (E_RNA)
where:
Base-Base interactions energy: -829.899
where: short stacking energy: -339.934
Base-Backbone interact. energy: -1.409
local terms energy: -336.536893
where:
bonds (distance) C4'-P energy: -57.359
bonds (distance) P-C4' energy: -62.985
flat angles C4'-P-C4' energy: -72.451
flat angles P-C4'-P energy: -52.586
tors. eta vs tors. theta energy: -91.156
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: 4, replica: 1
=====================================
Write number: 215
Temperature: 1.092857
Total energy: -1061.002840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.002840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.738617 (E_RNA)
where:
Base-Base interactions energy: -742.250
where: short stacking energy: -292.881
Base-Backbone interact. energy: -1.156
local terms energy: -319.331942
where:
bonds (distance) C4'-P energy: -53.807
bonds (distance) P-C4' energy: -70.431
flat angles C4'-P-C4' energy: -75.465
flat angles P-C4'-P energy: -34.060
tors. eta vs tors. theta energy: -85.569
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: 5, replica: 2
=====================================
Write number: 215
Temperature: 1.157143
Total energy: -1009.401476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.401476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.714024 (E_RNA)
where:
Base-Base interactions energy: -697.312
where: short stacking energy: -304.542
Base-Backbone interact. energy: -0.981
local terms energy: -320.421600
where:
bonds (distance) C4'-P energy: -55.392
bonds (distance) P-C4' energy: -65.283
flat angles C4'-P-C4' energy: -65.192
flat angles P-C4'-P energy: -51.121
tors. eta vs tors. theta energy: -83.433
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: 6, replica: 5
=====================================
Write number: 215
Temperature: 1.221429
Total energy: -970.235438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.235438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.036509 (E_RNA)
where:
Base-Base interactions energy: -680.001
where: short stacking energy: -279.510
Base-Backbone interact. energy: 2.733
local terms energy: -299.768426
where:
bonds (distance) C4'-P energy: -58.148
bonds (distance) P-C4' energy: -56.866
flat angles C4'-P-C4' energy: -62.705
flat angles P-C4'-P energy: -48.062
tors. eta vs tors. theta energy: -73.986
Dist. restrs. and SS energy: 6.801 (S_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: 215
Temperature: 1.285714
Total energy: -840.184732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.184732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.902353 (E_RNA)
where:
Base-Base interactions energy: -599.708
where: short stacking energy: -220.607
Base-Backbone interact. energy: -0.884
local terms energy: -247.310314
where:
bonds (distance) C4'-P energy: -44.534
bonds (distance) P-C4' energy: -56.383
flat angles C4'-P-C4' energy: -57.040
flat angles P-C4'-P energy: -34.109
tors. eta vs tors. theta energy: -55.245
Dist. restrs. and SS energy: 7.718 (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: 6
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -868.746126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.746126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.155088 (E_RNA)
where:
Base-Base interactions energy: -610.282
where: short stacking energy: -234.562
Base-Backbone interact. energy: -0.495
local terms energy: -265.378315
where:
bonds (distance) C4'-P energy: -57.629
bonds (distance) P-C4' energy: -54.101
flat angles C4'-P-C4' energy: -57.178
flat angles P-C4'-P energy: -36.560
tors. eta vs tors. theta energy: -59.910
Dist. restrs. and SS energy: 7.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -1268.013765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.013765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.435772 (E_RNA)
where:
Base-Base interactions energy: -886.319
where: short stacking energy: -378.494
Base-Backbone interact. energy: -1.074
local terms energy: -382.042827
where:
bonds (distance) C4'-P energy: -70.798
bonds (distance) P-C4' energy: -69.346
flat angles C4'-P-C4' energy: -76.208
flat angles P-C4'-P energy: -58.632
tors. eta vs tors. theta energy: -107.058
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: 2, replica: 3
=====================================
Write number: 216
Temperature: 0.964286
Total energy: -1105.019300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.019300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.761473 (E_RNA)
where:
Base-Base interactions energy: -764.296
where: short stacking energy: -329.065
Base-Backbone interact. energy: -0.722
local terms energy: -342.743413
where:
bonds (distance) C4'-P energy: -69.828
bonds (distance) P-C4' energy: -59.205
flat angles C4'-P-C4' energy: -70.475
flat angles P-C4'-P energy: -55.969
tors. eta vs tors. theta energy: -87.265
Dist. restrs. and SS energy: 2.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 216
Temperature: 1.028571
Total energy: -1143.830825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.830825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.234454 (E_RNA)
where:
Base-Base interactions energy: -822.546
where: short stacking energy: -334.978
Base-Backbone interact. energy: 0.235
local terms energy: -323.923417
where:
bonds (distance) C4'-P energy: -66.136
bonds (distance) P-C4' energy: -69.404
flat angles C4'-P-C4' energy: -62.637
flat angles P-C4'-P energy: -40.343
tors. eta vs tors. theta energy: -85.404
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: 4, replica: 1
=====================================
Write number: 216
Temperature: 1.092857
Total energy: -1072.809721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.809721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.643305 (E_RNA)
where:
Base-Base interactions energy: -755.763
where: short stacking energy: -312.492
Base-Backbone interact. energy: -0.628
local terms energy: -318.252566
where:
bonds (distance) C4'-P energy: -55.642
bonds (distance) P-C4' energy: -56.077
flat angles C4'-P-C4' energy: -73.422
flat angles P-C4'-P energy: -44.410
tors. eta vs tors. theta energy: -88.702
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: 2
=====================================
Write number: 216
Temperature: 1.157143
Total energy: -959.239374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.239374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.803735 (E_RNA)
where:
Base-Base interactions energy: -685.265
where: short stacking energy: -299.688
Base-Backbone interact. energy: 0.375
local terms energy: -288.502042
where:
bonds (distance) C4'-P energy: -58.590
bonds (distance) P-C4' energy: -55.625
flat angles C4'-P-C4' energy: -64.238
flat angles P-C4'-P energy: -36.612
tors. eta vs tors. theta energy: -73.437
Dist. restrs. and SS energy: 11.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.589 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 216
Temperature: 1.221429
Total energy: -972.730709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.730709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.149872 (E_RNA)
where:
Base-Base interactions energy: -674.265
where: short stacking energy: -275.191
Base-Backbone interact. energy: -0.546
local terms energy: -305.339282
where:
bonds (distance) C4'-P energy: -57.746
bonds (distance) P-C4' energy: -67.664
flat angles C4'-P-C4' energy: -60.057
flat angles P-C4'-P energy: -41.787
tors. eta vs tors. theta energy: -78.085
Dist. restrs. and SS energy: 7.419 (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: 6
=====================================
Write number: 216
Temperature: 1.285714
Total energy: -894.536810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.536810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.200403 (E_RNA)
where:
Base-Base interactions energy: -633.871
where: short stacking energy: -249.977
Base-Backbone interact. energy: 2.900
local terms energy: -272.229954
where:
bonds (distance) C4'-P energy: -43.525
bonds (distance) P-C4' energy: -49.189
flat angles C4'-P-C4' energy: -60.641
flat angles P-C4'-P energy: -45.983
tors. eta vs tors. theta energy: -72.891
Dist. restrs. and SS energy: 8.664 (S_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: 216
Temperature: 1.350000
Total energy: -778.098180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.098180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.794573 (E_RNA)
where:
Base-Base interactions energy: -560.873
where: short stacking energy: -203.870
Base-Backbone interact. energy: 0.395
local terms energy: -229.316561
where:
bonds (distance) C4'-P energy: -52.732
bonds (distance) P-C4' energy: -59.945
flat angles C4'-P-C4' energy: -51.981
flat angles P-C4'-P energy: -18.208
tors. eta vs tors. theta energy: -46.450
Dist. restrs. and SS energy: 11.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -1241.481603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.481603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.032367 (E_RNA)
where:
Base-Base interactions energy: -858.253
where: short stacking energy: -361.016
Base-Backbone interact. energy: -0.431
local terms energy: -384.347681
where:
bonds (distance) C4'-P energy: -70.491
bonds (distance) P-C4' energy: -74.248
flat angles C4'-P-C4' energy: -76.259
flat angles P-C4'-P energy: -60.665
tors. eta vs tors. theta energy: -102.684
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: 2, replica: 4
=====================================
Write number: 217
Temperature: 0.964286
Total energy: -1157.067039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.067039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.117457 (E_RNA)
where:
Base-Base interactions energy: -810.777
where: short stacking energy: -334.793
Base-Backbone interact. energy: -0.658
local terms energy: -347.682238
where:
bonds (distance) C4'-P energy: -58.367
bonds (distance) P-C4' energy: -78.759
flat angles C4'-P-C4' energy: -76.097
flat angles P-C4'-P energy: -51.048
tors. eta vs tors. theta energy: -83.411
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: 3, replica: 3
=====================================
Write number: 217
Temperature: 1.028571
Total energy: -1101.061917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.061917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.638924 (E_RNA)
where:
Base-Base interactions energy: -770.174
where: short stacking energy: -319.394
Base-Backbone interact. energy: -0.296
local terms energy: -332.169449
where:
bonds (distance) C4'-P energy: -46.261
bonds (distance) P-C4' energy: -67.017
flat angles C4'-P-C4' energy: -78.271
flat angles P-C4'-P energy: -53.218
tors. eta vs tors. theta energy: -87.402
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: 4, replica: 1
=====================================
Write number: 217
Temperature: 1.092857
Total energy: -1064.007213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.007213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.125909 (E_RNA)
where:
Base-Base interactions energy: -760.362
where: short stacking energy: -322.591
Base-Backbone interact. energy: -0.693
local terms energy: -306.070726
where:
bonds (distance) C4'-P energy: -64.128
bonds (distance) P-C4' energy: -61.004
flat angles C4'-P-C4' energy: -60.359
flat angles P-C4'-P energy: -40.386
tors. eta vs tors. theta energy: -80.194
Dist. restrs. and SS energy: 3.119 (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: 2
=====================================
Write number: 217
Temperature: 1.157143
Total energy: -993.438492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.438492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.158900 (E_RNA)
where:
Base-Base interactions energy: -695.897
where: short stacking energy: -292.616
Base-Backbone interact. energy: -0.456
local terms energy: -305.806586
where:
bonds (distance) C4'-P energy: -51.720
bonds (distance) P-C4' energy: -55.790
flat angles C4'-P-C4' energy: -73.513
flat angles P-C4'-P energy: -48.576
tors. eta vs tors. theta energy: -76.207
Dist. restrs. and SS energy: 8.720 (S_DIST_RNA)
chem. 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: 1.221429
Total energy: -913.552660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -913.552660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.977807 (E_RNA)
where:
Base-Base interactions energy: -641.603
where: short stacking energy: -266.101
Base-Backbone interact. energy: -1.012
local terms energy: -281.362535
where:
bonds (distance) C4'-P energy: -55.611
bonds (distance) P-C4' energy: -48.986
flat angles C4'-P-C4' energy: -71.358
flat angles P-C4'-P energy: -35.349
tors. eta vs tors. theta energy: -70.059
Dist. restrs. and SS energy: 10.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 217
Temperature: 1.285714
Total energy: -922.508572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.508572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.503970 (E_RNA)
where:
Base-Base interactions energy: -671.840
where: short stacking energy: -286.644
Base-Backbone interact. energy: -0.164
local terms energy: -255.500103
where:
bonds (distance) C4'-P energy: -51.704
bonds (distance) P-C4' energy: -54.788
flat angles C4'-P-C4' energy: -43.347
flat angles P-C4'-P energy: -32.427
tors. eta vs tors. theta energy: -73.234
Dist. restrs. and SS energy: 4.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -842.138571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.138571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.797702 (E_RNA)
where:
Base-Base interactions energy: -613.596
where: short stacking energy: -250.048
Base-Backbone interact. energy: 0.582
local terms energy: -247.783374
where:
bonds (distance) C4'-P energy: -46.818
bonds (distance) P-C4' energy: -52.437
flat angles C4'-P-C4' energy: -57.816
flat angles P-C4'-P energy: -33.519
tors. eta vs tors. theta energy: -57.193
Dist. restrs. and SS energy: 18.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -1258.433794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.433794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.589657 (E_RNA)
where:
Base-Base interactions energy: -884.884
where: short stacking energy: -372.138
Base-Backbone interact. energy: -1.212
local terms energy: -373.493690
where:
bonds (distance) C4'-P energy: -65.665
bonds (distance) P-C4' energy: -66.375
flat angles C4'-P-C4' energy: -75.367
flat angles P-C4'-P energy: -60.155
tors. eta vs tors. theta energy: -105.932
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: 2, replica: 4
=====================================
Write number: 218
Temperature: 0.964286
Total energy: -1151.345247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.345247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.043853 (E_RNA)
where:
Base-Base interactions energy: -817.766
where: short stacking energy: -321.846
Base-Backbone interact. energy: -0.576
local terms energy: -335.701802
where:
bonds (distance) C4'-P energy: -61.784
bonds (distance) P-C4' energy: -74.964
flat angles C4'-P-C4' energy: -71.889
flat angles P-C4'-P energy: -42.302
tors. eta vs tors. theta energy: -84.763
Dist. restrs. and SS energy: 2.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 218
Temperature: 1.028571
Total energy: -1092.168861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.168861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.650545 (E_RNA)
where:
Base-Base interactions energy: -747.585
where: short stacking energy: -310.191
Base-Backbone interact. energy: 0.724
local terms energy: -346.790283
where:
bonds (distance) C4'-P energy: -63.424
bonds (distance) P-C4' energy: -63.733
flat angles C4'-P-C4' energy: -82.474
flat angles P-C4'-P energy: -49.324
tors. eta vs tors. theta energy: -87.835
Dist. restrs. and SS energy: 1.482 (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: 1
=====================================
Write number: 218
Temperature: 1.092857
Total energy: -1048.563849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.563849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.420978 (E_RNA)
where:
Base-Base interactions energy: -756.268
where: short stacking energy: -291.042
Base-Backbone interact. energy: -1.882
local terms energy: -293.270848
where:
bonds (distance) C4'-P energy: -51.288
bonds (distance) P-C4' energy: -49.953
flat angles C4'-P-C4' energy: -67.552
flat angles P-C4'-P energy: -50.618
tors. eta vs tors. theta energy: -73.860
Dist. restrs. and SS energy: 2.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 218
Temperature: 1.157143
Total energy: -961.948041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.948041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.235955 (E_RNA)
where:
Base-Base interactions energy: -703.157
where: short stacking energy: -287.453
Base-Backbone interact. energy: -0.698
local terms energy: -268.608680
where:
bonds (distance) C4'-P energy: -44.602
bonds (distance) P-C4' energy: -59.829
flat angles C4'-P-C4' energy: -57.164
flat angles P-C4'-P energy: -33.141
tors. eta vs tors. theta energy: -73.873
Dist. restrs. and SS energy: 9.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 218
Temperature: 1.221429
Total energy: -902.856092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.856092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.785723 (E_RNA)
where:
Base-Base interactions energy: -633.562
where: short stacking energy: -248.964
Base-Backbone interact. energy: -1.095
local terms energy: -274.129051
where:
bonds (distance) C4'-P energy: -57.948
bonds (distance) P-C4' energy: -47.004
flat angles C4'-P-C4' energy: -64.595
flat angles P-C4'-P energy: -40.799
tors. eta vs tors. theta energy: -63.783
Dist. restrs. and SS energy: 5.930 (S_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: 218
Temperature: 1.285714
Total energy: -895.896811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.896811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.845522 (E_RNA)
where:
Base-Base interactions energy: -631.889
where: short stacking energy: -249.228
Base-Backbone interact. energy: 0.158
local terms energy: -277.114643
where:
bonds (distance) C4'-P energy: -45.668
bonds (distance) P-C4' energy: -61.382
flat angles C4'-P-C4' energy: -65.258
flat angles P-C4'-P energy: -44.777
tors. eta vs tors. theta energy: -60.030
Dist. restrs. and SS energy: 12.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -848.542479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.542479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -856.565910 (E_RNA)
where:
Base-Base interactions energy: -632.711
where: short stacking energy: -224.942
Base-Backbone interact. energy: -1.067
local terms energy: -222.788241
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -54.449
flat angles C4'-P-C4' energy: -63.695
flat angles P-C4'-P energy: -27.053
tors. eta vs tors. theta energy: -49.861
Dist. restrs. and SS energy: 8.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -1243.949786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.949786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.170061 (E_RNA)
where:
Base-Base interactions energy: -876.994
where: short stacking energy: -373.006
Base-Backbone interact. energy: -0.618
local terms energy: -368.557377
where:
bonds (distance) C4'-P energy: -67.374
bonds (distance) P-C4' energy: -68.367
flat angles C4'-P-C4' energy: -73.520
flat angles P-C4'-P energy: -55.577
tors. eta vs tors. theta energy: -103.720
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: 4
=====================================
Write number: 219
Temperature: 0.964286
Total energy: -1174.587660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.587660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.547855 (E_RNA)
where:
Base-Base interactions energy: -830.538
where: short stacking energy: -336.172
Base-Backbone interact. energy: -0.742
local terms energy: -345.267906
where:
bonds (distance) C4'-P energy: -57.760
bonds (distance) P-C4' energy: -65.875
flat angles C4'-P-C4' energy: -82.156
flat angles P-C4'-P energy: -49.384
tors. eta vs tors. theta energy: -90.092
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: 3, replica: 3
=====================================
Write number: 219
Temperature: 1.028571
Total energy: -1087.272393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.272393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.287707 (E_RNA)
where:
Base-Base interactions energy: -763.460
where: short stacking energy: -313.432
Base-Backbone interact. energy: -2.038
local terms energy: -323.789023
where:
bonds (distance) C4'-P energy: -67.048
bonds (distance) P-C4' energy: -68.608
flat angles C4'-P-C4' energy: -66.358
flat angles P-C4'-P energy: -38.802
tors. eta vs tors. theta energy: -82.974
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 219
Temperature: 1.092857
Total energy: -1058.335240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.335240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.912628 (E_RNA)
where:
Base-Base interactions energy: -770.293
where: short stacking energy: -300.847
Base-Backbone interact. energy: -0.210
local terms energy: -290.409908
where:
bonds (distance) C4'-P energy: -48.505
bonds (distance) P-C4' energy: -53.423
flat angles C4'-P-C4' energy: -72.013
flat angles P-C4'-P energy: -40.642
tors. eta vs tors. theta energy: -75.827
Dist. restrs. and SS energy: 2.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 219
Temperature: 1.157143
Total energy: -979.592019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.592019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.562256 (E_RNA)
where:
Base-Base interactions energy: -694.605
where: short stacking energy: -289.157
Base-Backbone interact. energy: -0.345
local terms energy: -293.612751
where:
bonds (distance) C4'-P energy: -40.989
bonds (distance) P-C4' energy: -65.702
flat angles C4'-P-C4' energy: -68.655
flat angles P-C4'-P energy: -44.997
tors. eta vs tors. theta energy: -73.270
Dist. restrs. and SS energy: 8.970 (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: 219
Temperature: 1.221429
Total energy: -914.573211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.573211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.136077 (E_RNA)
where:
Base-Base interactions energy: -635.875
where: short stacking energy: -254.807
Base-Backbone interact. energy: -0.699
local terms energy: -292.562682
where:
bonds (distance) C4'-P energy: -60.397
bonds (distance) P-C4' energy: -63.236
flat angles C4'-P-C4' energy: -63.662
flat angles P-C4'-P energy: -42.799
tors. eta vs tors. theta energy: -62.469
Dist. restrs. and SS energy: 14.563 (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: 6
=====================================
Write number: 219
Temperature: 1.285714
Total energy: -865.575172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.575172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.172118 (E_RNA)
where:
Base-Base interactions energy: -602.643
where: short stacking energy: -258.114
Base-Backbone interact. energy: -1.798
local terms energy: -270.730332
where:
bonds (distance) C4'-P energy: -52.302
bonds (distance) P-C4' energy: -67.188
flat angles C4'-P-C4' energy: -55.205
flat angles P-C4'-P energy: -35.054
tors. eta vs tors. theta energy: -60.982
Dist. restrs. and SS energy: 9.597 (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: 8
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -788.539962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.539962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.303431 (E_RNA)
where:
Base-Base interactions energy: -571.905
where: short stacking energy: -206.715
Base-Backbone interact. energy: 4.766
local terms energy: -234.164001
where:
bonds (distance) C4'-P energy: -43.460
bonds (distance) P-C4' energy: -54.589
flat angles C4'-P-C4' energy: -60.909
flat angles P-C4'-P energy: -26.248
tors. eta vs tors. theta energy: -48.958
Dist. restrs. and SS energy: 12.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -1252.089690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.089690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.954647 (E_RNA)
where:
Base-Base interactions energy: -883.382
where: short stacking energy: -360.536
Base-Backbone interact. energy: 0.072
local terms energy: -370.644411
where:
bonds (distance) C4'-P energy: -68.398
bonds (distance) P-C4' energy: -73.638
flat angles C4'-P-C4' energy: -72.764
flat angles P-C4'-P energy: -54.875
tors. eta vs tors. theta energy: -100.969
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 220
Temperature: 0.964286
Total energy: -1194.186787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.186787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.505215 (E_RNA)
where:
Base-Base interactions energy: -836.081
where: short stacking energy: -340.796
Base-Backbone interact. energy: -0.228
local terms energy: -360.196378
where:
bonds (distance) C4'-P energy: -65.292
bonds (distance) P-C4' energy: -72.609
flat angles C4'-P-C4' energy: -79.210
flat angles P-C4'-P energy: -52.211
tors. eta vs tors. theta energy: -90.874
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: 3, replica: 3
=====================================
Write number: 220
Temperature: 1.028571
Total energy: -1089.376676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.376676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.657518 (E_RNA)
where:
Base-Base interactions energy: -751.480
where: short stacking energy: -302.298
Base-Backbone interact. energy: -0.849
local terms energy: -338.329022
where:
bonds (distance) C4'-P energy: -69.550
bonds (distance) P-C4' energy: -63.869
flat angles C4'-P-C4' energy: -70.543
flat angles P-C4'-P energy: -51.018
tors. eta vs tors. theta energy: -83.348
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: 4, replica: 1
=====================================
Write number: 220
Temperature: 1.092857
Total energy: -1045.545424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.545424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.756466 (E_RNA)
where:
Base-Base interactions energy: -741.286
where: short stacking energy: -296.548
Base-Backbone interact. energy: 1.668
local terms energy: -308.138412
where:
bonds (distance) C4'-P energy: -54.341
bonds (distance) P-C4' energy: -60.632
flat angles C4'-P-C4' energy: -67.300
flat angles P-C4'-P energy: -46.590
tors. eta vs tors. theta energy: -79.276
Dist. restrs. and SS energy: 2.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 220
Temperature: 1.157143
Total energy: -976.722796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.722796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.528104 (E_RNA)
where:
Base-Base interactions energy: -697.304
where: short stacking energy: -296.062
Base-Backbone interact. energy: 3.002
local terms energy: -292.226231
where:
bonds (distance) C4'-P energy: -61.320
bonds (distance) P-C4' energy: -54.255
flat angles C4'-P-C4' energy: -65.129
flat angles P-C4'-P energy: -33.519
tors. eta vs tors. theta energy: -78.003
Dist. restrs. and SS energy: 9.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 220
Temperature: 1.221429
Total energy: -922.394285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.394285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.716641 (E_RNA)
where:
Base-Base interactions energy: -640.116
where: short stacking energy: -267.549
Base-Backbone interact. energy: -0.679
local terms energy: -290.921396
where:
bonds (distance) C4'-P energy: -60.306
bonds (distance) P-C4' energy: -66.794
flat angles C4'-P-C4' energy: -59.239
flat angles P-C4'-P energy: -32.595
tors. eta vs tors. theta energy: -71.987
Dist. restrs. and SS energy: 9.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 220
Temperature: 1.285714
Total energy: -870.656371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -870.656371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.492106 (E_RNA)
where:
Base-Base interactions energy: -597.777
where: short stacking energy: -248.011
Base-Backbone interact. energy: -0.814
local terms energy: -283.901251
where:
bonds (distance) C4'-P energy: -53.067
bonds (distance) P-C4' energy: -64.348
flat angles C4'-P-C4' energy: -65.199
flat angles P-C4'-P energy: -42.761
tors. eta vs tors. theta energy: -58.525
Dist. restrs. and SS energy: 11.836 (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: 8
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -834.702714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.702714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.010886 (E_RNA)
where:
Base-Base interactions energy: -609.538
where: short stacking energy: -246.754
Base-Backbone interact. energy: -0.469
local terms energy: -239.004243
where:
bonds (distance) C4'-P energy: -59.505
bonds (distance) P-C4' energy: -43.542
flat angles C4'-P-C4' energy: -53.746
flat angles P-C4'-P energy: -25.222
tors. eta vs tors. theta energy: -56.989
Dist. restrs. and SS energy: 14.308 (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: 221
Temperature: 0.900000
Total energy: -1244.571513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.571513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.736947 (E_RNA)
where:
Base-Base interactions energy: -883.392
where: short stacking energy: -356.631
Base-Backbone interact. energy: -0.756
local terms energy: -362.589763
where:
bonds (distance) C4'-P energy: -58.144
bonds (distance) P-C4' energy: -63.118
flat angles C4'-P-C4' energy: -84.342
flat angles P-C4'-P energy: -53.411
tors. eta vs tors. theta energy: -103.575
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 221
Temperature: 0.964286
Total energy: -1191.032379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.032379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.355575 (E_RNA)
where:
Base-Base interactions energy: -832.736
where: short stacking energy: -346.555
Base-Backbone interact. energy: -1.715
local terms energy: -357.904824
where:
bonds (distance) C4'-P energy: -64.114
bonds (distance) P-C4' energy: -68.471
flat angles C4'-P-C4' energy: -81.528
flat angles P-C4'-P energy: -48.811
tors. eta vs tors. theta energy: -94.980
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: 3, replica: 3
=====================================
Write number: 221
Temperature: 1.028571
Total energy: -1069.929547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.929547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.356008 (E_RNA)
where:
Base-Base interactions energy: -736.750
where: short stacking energy: -298.416
Base-Backbone interact. energy: -0.195
local terms energy: -335.410839
where:
bonds (distance) C4'-P energy: -56.829
bonds (distance) P-C4' energy: -71.393
flat angles C4'-P-C4' energy: -77.725
flat angles P-C4'-P energy: -46.747
tors. eta vs tors. theta energy: -82.717
Dist. restrs. and SS energy: 2.426 (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: 1
=====================================
Write number: 221
Temperature: 1.092857
Total energy: -1070.989315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.989315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.879486 (E_RNA)
where:
Base-Base interactions energy: -755.928
where: short stacking energy: -308.467
Base-Backbone interact. energy: -0.561
local terms energy: -317.390085
where:
bonds (distance) C4'-P energy: -50.999
bonds (distance) P-C4' energy: -66.148
flat angles C4'-P-C4' energy: -63.763
flat angles P-C4'-P energy: -50.628
tors. eta vs tors. theta energy: -85.853
Dist. restrs. and SS energy: 2.890 (S_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: 221
Temperature: 1.157143
Total energy: -986.077289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.077289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.388128 (E_RNA)
where:
Base-Base interactions energy: -687.808
where: short stacking energy: -276.627
Base-Backbone interact. energy: -2.524
local terms energy: -301.056721
where:
bonds (distance) C4'-P energy: -56.749
bonds (distance) P-C4' energy: -67.565
flat angles C4'-P-C4' energy: -66.414
flat angles P-C4'-P energy: -37.797
tors. eta vs tors. theta energy: -72.531
Dist. restrs. and SS energy: 5.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 221
Temperature: 1.221429
Total energy: -932.039501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.039501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.168665 (E_RNA)
where:
Base-Base interactions energy: -666.198
where: short stacking energy: -260.912
Base-Backbone interact. energy: 0.986
local terms energy: -278.956744
where:
bonds (distance) C4'-P energy: -52.043
bonds (distance) P-C4' energy: -55.892
flat angles C4'-P-C4' energy: -62.155
flat angles P-C4'-P energy: -39.562
tors. eta vs tors. theta energy: -69.305
Dist. restrs. and SS energy: 12.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 221
Temperature: 1.285714
Total energy: -873.862029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.862029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.196415 (E_RNA)
where:
Base-Base interactions energy: -600.776
where: short stacking energy: -235.364
Base-Backbone interact. energy: -1.028
local terms energy: -277.392165
where:
bonds (distance) C4'-P energy: -57.110
bonds (distance) P-C4' energy: -58.706
flat angles C4'-P-C4' energy: -63.242
flat angles P-C4'-P energy: -39.006
tors. eta vs tors. theta energy: -59.328
Dist. restrs. and SS energy: 5.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -803.214088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.214088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.310212 (E_RNA)
where:
Base-Base interactions energy: -594.342
where: short stacking energy: -247.259
Base-Backbone interact. energy: -2.099
local terms energy: -222.870177
where:
bonds (distance) C4'-P energy: -41.051
bonds (distance) P-C4' energy: -52.212
flat angles C4'-P-C4' energy: -60.416
flat angles P-C4'-P energy: -18.159
tors. eta vs tors. theta energy: -51.033
Dist. restrs. and SS energy: 16.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -1222.037226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.037226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.382996 (E_RNA)
where:
Base-Base interactions energy: -865.062
where: short stacking energy: -356.054
Base-Backbone interact. energy: -0.393
local terms energy: -357.928592
where:
bonds (distance) C4'-P energy: -66.913
bonds (distance) P-C4' energy: -69.396
flat angles C4'-P-C4' energy: -77.179
flat angles P-C4'-P energy: -50.923
tors. eta vs tors. theta energy: -93.518
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: 2, replica: 4
=====================================
Write number: 222
Temperature: 0.964286
Total energy: -1185.086870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.086870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.239273 (E_RNA)
where:
Base-Base interactions energy: -843.968
where: short stacking energy: -346.541
Base-Backbone interact. energy: -1.127
local terms energy: -342.143721
where:
bonds (distance) C4'-P energy: -68.436
bonds (distance) P-C4' energy: -56.671
flat angles C4'-P-C4' energy: -66.096
flat angles P-C4'-P energy: -58.290
tors. eta vs tors. theta energy: -92.650
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: 3, replica: 1
=====================================
Write number: 222
Temperature: 1.028571
Total energy: -1108.756725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.756725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.480084 (E_RNA)
where:
Base-Base interactions energy: -764.609
where: short stacking energy: -330.664
Base-Backbone interact. energy: -1.894
local terms energy: -345.976710
where:
bonds (distance) C4'-P energy: -61.464
bonds (distance) P-C4' energy: -68.074
flat angles C4'-P-C4' energy: -78.034
flat angles P-C4'-P energy: -47.979
tors. eta vs tors. theta energy: -90.426
Dist. restrs. and SS energy: 3.723 (S_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: 222
Temperature: 1.092857
Total energy: -1069.870684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.870684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.020057 (E_RNA)
where:
Base-Base interactions energy: -751.487
where: short stacking energy: -299.561
Base-Backbone interact. energy: 0.011
local terms energy: -320.544467
where:
bonds (distance) C4'-P energy: -54.864
bonds (distance) P-C4' energy: -65.006
flat angles C4'-P-C4' energy: -76.110
flat angles P-C4'-P energy: -45.856
tors. eta vs tors. theta energy: -78.709
Dist. restrs. and SS energy: 2.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 222
Temperature: 1.157143
Total energy: -982.418383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.418383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.504533 (E_RNA)
where:
Base-Base interactions energy: -675.878
where: short stacking energy: -273.909
Base-Backbone interact. energy: -1.170
local terms energy: -313.456470
where:
bonds (distance) C4'-P energy: -67.092
bonds (distance) P-C4' energy: -70.879
flat angles C4'-P-C4' energy: -58.035
flat angles P-C4'-P energy: -48.931
tors. eta vs tors. theta energy: -68.519
Dist. restrs. and SS energy: 8.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 222
Temperature: 1.221429
Total energy: -926.202434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.202434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.928855 (E_RNA)
where:
Base-Base interactions energy: -669.026
where: short stacking energy: -257.714
Base-Backbone interact. energy: -1.628
local terms energy: -259.275194
where:
bonds (distance) C4'-P energy: -57.570
bonds (distance) P-C4' energy: -52.784
flat angles C4'-P-C4' energy: -59.353
flat angles P-C4'-P energy: -34.440
tors. eta vs tors. theta energy: -55.127
Dist. restrs. and SS energy: 3.726 (S_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: 222
Temperature: 1.285714
Total energy: -859.286942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -859.286942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.185475 (E_RNA)
where:
Base-Base interactions energy: -613.123
where: short stacking energy: -237.350
Base-Backbone interact. energy: 0.053
local terms energy: -255.115072
where:
bonds (distance) C4'-P energy: -50.975
bonds (distance) P-C4' energy: -51.104
flat angles C4'-P-C4' energy: -59.171
flat angles P-C4'-P energy: -40.129
tors. eta vs tors. theta energy: -53.737
Dist. restrs. and SS energy: 8.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -756.263634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -756.263634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.315175 (E_RNA)
where:
Base-Base interactions energy: -534.955
where: short stacking energy: -222.630
Base-Backbone interact. energy: -0.562
local terms energy: -240.798708
where:
bonds (distance) C4'-P energy: -52.964
bonds (distance) P-C4' energy: -47.073
flat angles C4'-P-C4' energy: -59.128
flat angles P-C4'-P energy: -34.259
tors. eta vs tors. theta energy: -47.374
Dist. restrs. and SS energy: 20.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -1243.743421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.743421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.651874 (E_RNA)
where:
Base-Base interactions energy: -873.109
where: short stacking energy: -361.763
Base-Backbone interact. energy: -0.584
local terms energy: -371.958517
where:
bonds (distance) C4'-P energy: -65.312
bonds (distance) P-C4' energy: -65.407
flat angles C4'-P-C4' energy: -80.016
flat angles P-C4'-P energy: -62.455
tors. eta vs tors. theta energy: -98.768
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: 2, replica: 4
=====================================
Write number: 223
Temperature: 0.964286
Total energy: -1194.381115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.381115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.276379 (E_RNA)
where:
Base-Base interactions energy: -848.105
where: short stacking energy: -353.909
Base-Backbone interact. energy: 1.820
local terms energy: -350.991046
where:
bonds (distance) C4'-P energy: -56.556
bonds (distance) P-C4' energy: -69.129
flat angles C4'-P-C4' energy: -76.455
flat angles P-C4'-P energy: -49.698
tors. eta vs tors. theta energy: -99.153
Dist. restrs. and SS energy: 2.895 (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: 1
=====================================
Write number: 223
Temperature: 1.028571
Total energy: -1103.045256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.045256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.639173 (E_RNA)
where:
Base-Base interactions energy: -773.793
where: short stacking energy: -317.519
Base-Backbone interact. energy: -0.188
local terms energy: -331.658204
where:
bonds (distance) C4'-P energy: -60.124
bonds (distance) P-C4' energy: -53.865
flat angles C4'-P-C4' energy: -80.283
flat angles P-C4'-P energy: -49.953
tors. eta vs tors. theta energy: -87.433
Dist. restrs. and SS energy: 2.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 223
Temperature: 1.092857
Total energy: -1043.495105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.495105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.963030 (E_RNA)
where:
Base-Base interactions energy: -733.476
where: short stacking energy: -295.352
Base-Backbone interact. energy: -3.187
local terms energy: -309.299476
where:
bonds (distance) C4'-P energy: -54.325
bonds (distance) P-C4' energy: -67.905
flat angles C4'-P-C4' energy: -80.278
flat angles P-C4'-P energy: -34.188
tors. eta vs tors. theta energy: -72.603
Dist. restrs. and SS energy: 2.468 (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: 223
Temperature: 1.157143
Total energy: -1006.293285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.293285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.308003 (E_RNA)
where:
Base-Base interactions energy: -710.694
where: short stacking energy: -299.067
Base-Backbone interact. energy: -1.191
local terms energy: -308.423212
where:
bonds (distance) C4'-P energy: -48.890
bonds (distance) P-C4' energy: -71.400
flat angles C4'-P-C4' energy: -60.589
flat angles P-C4'-P energy: -42.025
tors. eta vs tors. theta energy: -85.518
Dist. restrs. and SS energy: 14.015 (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: 6
=====================================
Write number: 223
Temperature: 1.221429
Total energy: -900.867695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.867695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -907.718474 (E_RNA)
where:
Base-Base interactions energy: -641.675
where: short stacking energy: -245.583
Base-Backbone interact. energy: 1.094
local terms energy: -267.136946
where:
bonds (distance) C4'-P energy: -52.076
bonds (distance) P-C4' energy: -59.670
flat angles C4'-P-C4' energy: -59.875
flat angles P-C4'-P energy: -35.321
tors. eta vs tors. theta energy: -60.196
Dist. restrs. and SS energy: 6.851 (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: 2
=====================================
Write number: 223
Temperature: 1.285714
Total energy: -905.163939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.163939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.654575 (E_RNA)
where:
Base-Base interactions energy: -643.254
where: short stacking energy: -249.407
Base-Backbone interact. energy: -0.458
local terms energy: -266.943288
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -53.367
flat angles C4'-P-C4' energy: -52.116
flat angles P-C4'-P energy: -35.984
tors. eta vs tors. theta energy: -76.898
Dist. restrs. and SS energy: 5.491 (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: 8
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -768.911533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.911533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.645314 (E_RNA)
where:
Base-Base interactions energy: -550.646
where: short stacking energy: -209.867
Base-Backbone interact. energy: -2.039
local terms energy: -225.960573
where:
bonds (distance) C4'-P energy: -48.701
bonds (distance) P-C4' energy: -60.315
flat angles C4'-P-C4' energy: -44.232
flat angles P-C4'-P energy: -26.084
tors. eta vs tors. theta energy: -46.629
Dist. restrs. and SS energy: 9.734 (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: 7
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -1230.620962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.620962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.292598 (E_RNA)
where:
Base-Base interactions energy: -859.752
where: short stacking energy: -359.980
Base-Backbone interact. energy: -0.438
local terms energy: -372.102801
where:
bonds (distance) C4'-P energy: -66.862
bonds (distance) P-C4' energy: -72.736
flat angles C4'-P-C4' energy: -78.549
flat angles P-C4'-P energy: -56.519
tors. eta vs tors. theta energy: -97.436
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 224
Temperature: 0.964286
Total energy: -1196.351811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.351811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.784164 (E_RNA)
where:
Base-Base interactions energy: -849.011
where: short stacking energy: -356.196
Base-Backbone interact. energy: -0.272
local terms energy: -348.501216
where:
bonds (distance) C4'-P energy: -60.307
bonds (distance) P-C4' energy: -62.715
flat angles C4'-P-C4' energy: -76.526
flat angles P-C4'-P energy: -50.725
tors. eta vs tors. theta energy: -98.228
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: 3, replica: 1
=====================================
Write number: 224
Temperature: 1.028571
Total energy: -1104.805208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.805208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.007543 (E_RNA)
where:
Base-Base interactions energy: -784.611
where: short stacking energy: -322.374
Base-Backbone interact. energy: -0.128
local terms energy: -321.268766
where:
bonds (distance) C4'-P energy: -54.927
bonds (distance) P-C4' energy: -56.588
flat angles C4'-P-C4' energy: -72.097
flat angles P-C4'-P energy: -46.128
tors. eta vs tors. theta energy: -91.529
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: 4, replica: 3
=====================================
Write number: 224
Temperature: 1.092857
Total energy: -1010.932151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.932151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.942499 (E_RNA)
where:
Base-Base interactions energy: -719.312
where: short stacking energy: -287.608
Base-Backbone interact. energy: 2.149
local terms energy: -297.779054
where:
bonds (distance) C4'-P energy: -49.976
bonds (distance) P-C4' energy: -69.960
flat angles C4'-P-C4' energy: -62.953
flat angles P-C4'-P energy: -39.901
tors. eta vs tors. theta energy: -74.989
Dist. restrs. and SS energy: 4.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 224
Temperature: 1.157143
Total energy: -1049.000801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.000801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.399080 (E_RNA)
where:
Base-Base interactions energy: -737.512
where: short stacking energy: -303.299
Base-Backbone interact. energy: 0.299
local terms energy: -317.185679
where:
bonds (distance) C4'-P energy: -58.043
bonds (distance) P-C4' energy: -60.845
flat angles C4'-P-C4' energy: -66.983
flat angles P-C4'-P energy: -41.570
tors. eta vs tors. theta energy: -89.744
Dist. restrs. and SS energy: 5.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 224
Temperature: 1.221429
Total energy: -919.048278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.048278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.742128 (E_RNA)
where:
Base-Base interactions energy: -649.758
where: short stacking energy: -259.799
Base-Backbone interact. energy: -0.878
local terms energy: -280.105833
where:
bonds (distance) C4'-P energy: -58.944
bonds (distance) P-C4' energy: -48.656
flat angles C4'-P-C4' energy: -67.885
flat angles P-C4'-P energy: -37.564
tors. eta vs tors. theta energy: -67.056
Dist. restrs. and SS energy: 11.694 (S_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: 224
Temperature: 1.285714
Total energy: -869.618794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.618794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.015527 (E_RNA)
where:
Base-Base interactions energy: -592.958
where: short stacking energy: -236.469
Base-Backbone interact. energy: 0.203
local terms energy: -286.260381
where:
bonds (distance) C4'-P energy: -57.470
bonds (distance) P-C4' energy: -60.096
flat angles C4'-P-C4' energy: -67.739
flat angles P-C4'-P energy: -40.218
tors. eta vs tors. theta energy: -60.738
Dist. restrs. and SS energy: 9.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -817.805947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.805947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.751412 (E_RNA)
where:
Base-Base interactions energy: -583.994
where: short stacking energy: -231.363
Base-Backbone interact. energy: -0.370
local terms energy: -245.387390
where:
bonds (distance) C4'-P energy: -31.310
bonds (distance) P-C4' energy: -60.206
flat angles C4'-P-C4' energy: -61.405
flat angles P-C4'-P energy: -30.436
tors. eta vs tors. theta energy: -62.030
Dist. restrs. and SS energy: 11.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -1256.583394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.583394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.641763 (E_RNA)
where:
Base-Base interactions energy: -888.828
where: short stacking energy: -365.398
Base-Backbone interact. energy: -0.262
local terms energy: -368.552027
where:
bonds (distance) C4'-P energy: -58.549
bonds (distance) P-C4' energy: -74.958
flat angles C4'-P-C4' energy: -83.369
flat angles P-C4'-P energy: -52.951
tors. eta vs tors. theta energy: -98.725
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: 4
=====================================
Write number: 225
Temperature: 0.964286
Total energy: -1183.788049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.788049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.011606 (E_RNA)
where:
Base-Base interactions energy: -837.563
where: short stacking energy: -344.996
Base-Backbone interact. energy: 0.111
local terms energy: -347.559146
where:
bonds (distance) C4'-P energy: -64.887
bonds (distance) P-C4' energy: -65.412
flat angles C4'-P-C4' energy: -73.063
flat angles P-C4'-P energy: -52.586
tors. eta vs tors. theta energy: -91.612
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: 3, replica: 1
=====================================
Write number: 225
Temperature: 1.028571
Total energy: -1108.497259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.497259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.068142 (E_RNA)
where:
Base-Base interactions energy: -795.045
where: short stacking energy: -335.919
Base-Backbone interact. energy: 0.362
local terms energy: -317.385216
where:
bonds (distance) C4'-P energy: -51.976
bonds (distance) P-C4' energy: -62.560
flat angles C4'-P-C4' energy: -68.742
flat angles P-C4'-P energy: -42.888
tors. eta vs tors. theta energy: -91.220
Dist. restrs. and SS energy: 3.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 225
Temperature: 1.092857
Total energy: -1058.087302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.087302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.901161 (E_RNA)
where:
Base-Base interactions energy: -746.767
where: short stacking energy: -315.565
Base-Backbone interact. energy: -0.295
local terms energy: -316.839196
where:
bonds (distance) C4'-P energy: -72.586
bonds (distance) P-C4' energy: -52.025
flat angles C4'-P-C4' energy: -68.959
flat angles P-C4'-P energy: -42.688
tors. eta vs tors. theta energy: -80.581
Dist. restrs. and SS energy: 5.814 (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: 3
=====================================
Write number: 225
Temperature: 1.157143
Total energy: -1021.426965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.426965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.120810 (E_RNA)
where:
Base-Base interactions energy: -717.378
where: short stacking energy: -276.113
Base-Backbone interact. energy: -2.413
local terms energy: -304.330335
where:
bonds (distance) C4'-P energy: -56.216
bonds (distance) P-C4' energy: -71.050
flat angles C4'-P-C4' energy: -56.433
flat angles P-C4'-P energy: -39.612
tors. eta vs tors. theta energy: -81.020
Dist. restrs. and SS energy: 2.694 (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: 225
Temperature: 1.221429
Total energy: -898.876836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.876836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.255189 (E_RNA)
where:
Base-Base interactions energy: -667.017
where: short stacking energy: -259.899
Base-Backbone interact. energy: -1.242
local terms energy: -240.996255
where:
bonds (distance) C4'-P energy: -37.378
bonds (distance) P-C4' energy: -46.848
flat angles C4'-P-C4' energy: -56.645
flat angles P-C4'-P energy: -31.716
tors. eta vs tors. theta energy: -68.410
Dist. restrs. and SS energy: 10.378 (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: 225
Temperature: 1.285714
Total energy: -900.250030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.250030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.305749 (E_RNA)
where:
Base-Base interactions energy: -636.350
where: short stacking energy: -261.759
Base-Backbone interact. energy: 0.975
local terms energy: -270.930538
where:
bonds (distance) C4'-P energy: -58.059
bonds (distance) P-C4' energy: -52.042
flat angles C4'-P-C4' energy: -55.385
flat angles P-C4'-P energy: -42.887
tors. eta vs tors. theta energy: -62.557
Dist. restrs. and SS energy: 6.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -833.894156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.894156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.143622 (E_RNA)
where:
Base-Base interactions energy: -607.662
where: short stacking energy: -222.707
Base-Backbone interact. energy: 6.431
local terms energy: -249.912930
where:
bonds (distance) C4'-P energy: -58.099
bonds (distance) P-C4' energy: -57.047
flat angles C4'-P-C4' energy: -64.864
flat angles P-C4'-P energy: -27.203
tors. eta vs tors. theta energy: -42.699
Dist. restrs. and SS energy: 17.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -1241.421893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.421893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.766480 (E_RNA)
where:
Base-Base interactions energy: -881.583
where: short stacking energy: -372.985
Base-Backbone interact. energy: 2.748
local terms energy: -363.930910
where:
bonds (distance) C4'-P energy: -68.930
bonds (distance) P-C4' energy: -68.034
flat angles C4'-P-C4' energy: -75.055
flat angles P-C4'-P energy: -52.693
tors. eta vs tors. theta energy: -99.218
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: 2, replica: 4
=====================================
Write number: 226
Temperature: 0.964286
Total energy: -1209.415474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.415474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.308712 (E_RNA)
where:
Base-Base interactions energy: -867.336
where: short stacking energy: -358.484
Base-Backbone interact. energy: -0.577
local terms energy: -343.395395
where:
bonds (distance) C4'-P energy: -64.785
bonds (distance) P-C4' energy: -65.190
flat angles C4'-P-C4' energy: -73.232
flat angles P-C4'-P energy: -52.971
tors. eta vs tors. theta energy: -87.217
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: 3, replica: 1
=====================================
Write number: 226
Temperature: 1.028571
Total energy: -1131.084912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.084912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.582671 (E_RNA)
where:
Base-Base interactions energy: -791.128
where: short stacking energy: -333.618
Base-Backbone interact. energy: -1.163
local terms energy: -341.290913
where:
bonds (distance) C4'-P energy: -66.083
bonds (distance) P-C4' energy: -56.782
flat angles C4'-P-C4' energy: -71.408
flat angles P-C4'-P energy: -52.339
tors. eta vs tors. theta energy: -94.680
Dist. restrs. and SS energy: 2.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 226
Temperature: 1.092857
Total energy: -1076.532299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.532299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.507086 (E_RNA)
where:
Base-Base interactions energy: -769.951
where: short stacking energy: -308.572
Base-Backbone interact. energy: 0.309
local terms energy: -312.865295
where:
bonds (distance) C4'-P energy: -61.744
bonds (distance) P-C4' energy: -49.219
flat angles C4'-P-C4' energy: -74.913
flat angles P-C4'-P energy: -45.999
tors. eta vs tors. theta energy: -80.989
Dist. restrs. and SS energy: 5.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 226
Temperature: 1.157143
Total energy: -1030.373879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.373879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.213503 (E_RNA)
where:
Base-Base interactions energy: -730.595
where: short stacking energy: -289.831
Base-Backbone interact. energy: 5.158
local terms energy: -307.775955
where:
bonds (distance) C4'-P energy: -54.130
bonds (distance) P-C4' energy: -49.312
flat angles C4'-P-C4' energy: -76.680
flat angles P-C4'-P energy: -45.945
tors. eta vs tors. theta energy: -81.709
Dist. restrs. and SS energy: 2.840 (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: 6
=====================================
Write number: 226
Temperature: 1.221429
Total energy: -889.046957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.046957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.993460 (E_RNA)
where:
Base-Base interactions energy: -625.164
where: short stacking energy: -251.083
Base-Backbone interact. energy: 0.741
local terms energy: -275.570040
where:
bonds (distance) C4'-P energy: -53.210
bonds (distance) P-C4' energy: -57.779
flat angles C4'-P-C4' energy: -52.206
flat angles P-C4'-P energy: -43.357
tors. eta vs tors. theta energy: -69.018
Dist. restrs. and SS energy: 10.947 (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: 2
=====================================
Write number: 226
Temperature: 1.285714
Total energy: -891.113943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.113943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.241841 (E_RNA)
where:
Base-Base interactions energy: -630.203
where: short stacking energy: -258.048
Base-Backbone interact. energy: -0.846
local terms energy: -266.193547
where:
bonds (distance) C4'-P energy: -55.336
bonds (distance) P-C4' energy: -53.561
flat angles C4'-P-C4' energy: -61.301
flat angles P-C4'-P energy: -24.986
tors. eta vs tors. theta energy: -71.009
Dist. restrs. and SS energy: 6.128 (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: 8
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -823.818712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.818712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.806486 (E_RNA)
where:
Base-Base interactions energy: -607.717
where: short stacking energy: -231.515
Base-Backbone interact. energy: 0.001
local terms energy: -226.090417
where:
bonds (distance) C4'-P energy: -53.485
bonds (distance) P-C4' energy: -44.518
flat angles C4'-P-C4' energy: -41.166
flat angles P-C4'-P energy: -34.328
tors. eta vs tors. theta energy: -52.593
Dist. restrs. and SS energy: 9.988 (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: 7
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -1222.073058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.073058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.449369 (E_RNA)
where:
Base-Base interactions energy: -861.536
where: short stacking energy: -352.936
Base-Backbone interact. energy: 0.440
local terms energy: -362.353465
where:
bonds (distance) C4'-P energy: -66.151
bonds (distance) P-C4' energy: -65.635
flat angles C4'-P-C4' energy: -81.284
flat angles P-C4'-P energy: -46.618
tors. eta vs tors. theta energy: -102.666
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: 4
=====================================
Write number: 227
Temperature: 0.964286
Total energy: -1220.025075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.025075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.726383 (E_RNA)
where:
Base-Base interactions energy: -871.770
where: short stacking energy: -358.775
Base-Backbone interact. energy: -0.284
local terms energy: -349.672396
where:
bonds (distance) C4'-P energy: -64.105
bonds (distance) P-C4' energy: -67.126
flat angles C4'-P-C4' energy: -74.729
flat angles P-C4'-P energy: -48.459
tors. eta vs tors. theta energy: -95.254
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 227
Temperature: 1.028571
Total energy: -1114.562566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.562566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.972708 (E_RNA)
where:
Base-Base interactions energy: -788.706
where: short stacking energy: -334.970
Base-Backbone interact. energy: -0.999
local terms energy: -327.267164
where:
bonds (distance) C4'-P energy: -63.815
bonds (distance) P-C4' energy: -65.811
flat angles C4'-P-C4' energy: -68.942
flat angles P-C4'-P energy: -40.325
tors. eta vs tors. theta energy: -88.375
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: 4, replica: 5
=====================================
Write number: 227
Temperature: 1.092857
Total energy: -1060.667344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.667344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.491755 (E_RNA)
where:
Base-Base interactions energy: -749.300
where: short stacking energy: -307.583
Base-Backbone interact. energy: -0.019
local terms energy: -319.172257
where:
bonds (distance) C4'-P energy: -58.032
bonds (distance) P-C4' energy: -51.659
flat angles C4'-P-C4' energy: -69.004
flat angles P-C4'-P energy: -58.187
tors. eta vs tors. theta energy: -82.290
Dist. restrs. and SS energy: 7.824 (S_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: 227
Temperature: 1.157143
Total energy: -1053.507816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.507816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.599613 (E_RNA)
where:
Base-Base interactions energy: -763.269
where: short stacking energy: -306.599
Base-Backbone interact. energy: -0.819
local terms energy: -295.511688
where:
bonds (distance) C4'-P energy: -56.288
bonds (distance) P-C4' energy: -62.456
flat angles C4'-P-C4' energy: -69.233
flat angles P-C4'-P energy: -35.511
tors. eta vs tors. theta energy: -72.023
Dist. restrs. and SS energy: 6.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 227
Temperature: 1.221429
Total energy: -916.540402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.540402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.323384 (E_RNA)
where:
Base-Base interactions energy: -657.267
where: short stacking energy: -264.364
Base-Backbone interact. energy: 0.180
local terms energy: -266.235492
where:
bonds (distance) C4'-P energy: -43.451
bonds (distance) P-C4' energy: -49.431
flat angles C4'-P-C4' energy: -52.451
flat angles P-C4'-P energy: -47.839
tors. eta vs tors. theta energy: -73.064
Dist. restrs. and SS energy: 6.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 227
Temperature: 1.285714
Total energy: -864.344814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.344814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.221862 (E_RNA)
where:
Base-Base interactions energy: -612.852
where: short stacking energy: -247.855
Base-Backbone interact. energy: -0.052
local terms energy: -263.317560
where:
bonds (distance) C4'-P energy: -61.128
bonds (distance) P-C4' energy: -45.871
flat angles C4'-P-C4' energy: -54.723
flat angles P-C4'-P energy: -36.316
tors. eta vs tors. theta energy: -65.280
Dist. restrs. and SS energy: 11.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -807.660461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.660461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.699387 (E_RNA)
where:
Base-Base interactions energy: -582.510
where: short stacking energy: -228.557
Base-Backbone interact. energy: -2.235
local terms energy: -234.954673
where:
bonds (distance) C4'-P energy: -58.431
bonds (distance) P-C4' energy: -49.511
flat angles C4'-P-C4' energy: -51.081
flat angles P-C4'-P energy: -25.484
tors. eta vs tors. theta energy: -50.448
Dist. restrs. and SS energy: 12.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -1211.370149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.370149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.006683 (E_RNA)
where:
Base-Base interactions energy: -863.796
where: short stacking energy: -339.535
Base-Backbone interact. energy: -1.978
local terms energy: -348.232769
where:
bonds (distance) C4'-P energy: -63.569
bonds (distance) P-C4' energy: -62.477
flat angles C4'-P-C4' energy: -76.660
flat angles P-C4'-P energy: -51.231
tors. eta vs tors. theta energy: -94.296
Dist. restrs. and SS energy: 2.637 (S_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: 0.964286
Total energy: -1213.299788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.299788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.923083 (E_RNA)
where:
Base-Base interactions energy: -854.113
where: short stacking energy: -348.866
Base-Backbone interact. energy: -0.615
local terms energy: -360.195164
where:
bonds (distance) C4'-P energy: -63.901
bonds (distance) P-C4' energy: -76.134
flat angles C4'-P-C4' energy: -74.788
flat angles P-C4'-P energy: -47.089
tors. eta vs tors. theta energy: -98.283
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: 1
=====================================
Write number: 228
Temperature: 1.028571
Total energy: -1117.318860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.318860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.418196 (E_RNA)
where:
Base-Base interactions energy: -776.590
where: short stacking energy: -326.277
Base-Backbone interact. energy: -1.466
local terms energy: -341.361857
where:
bonds (distance) C4'-P energy: -54.986
bonds (distance) P-C4' energy: -67.718
flat angles C4'-P-C4' energy: -73.456
flat angles P-C4'-P energy: -51.149
tors. eta vs tors. theta energy: -94.053
Dist. restrs. and SS energy: 2.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 228
Temperature: 1.092857
Total energy: -1045.516573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.516573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.862105 (E_RNA)
where:
Base-Base interactions energy: -735.470
where: short stacking energy: -292.155
Base-Backbone interact. energy: -0.752
local terms energy: -321.640773
where:
bonds (distance) C4'-P energy: -59.680
bonds (distance) P-C4' energy: -67.722
flat angles C4'-P-C4' energy: -68.232
flat angles P-C4'-P energy: -54.969
tors. eta vs tors. theta energy: -71.037
Dist. restrs. and SS energy: 12.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 228
Temperature: 1.157143
Total energy: -1037.309621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.309621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.966829 (E_RNA)
where:
Base-Base interactions energy: -768.001
where: short stacking energy: -314.903
Base-Backbone interact. energy: 1.049
local terms energy: -273.015031
where:
bonds (distance) C4'-P energy: -55.484
bonds (distance) P-C4' energy: -41.108
flat angles C4'-P-C4' energy: -66.559
flat angles P-C4'-P energy: -33.433
tors. eta vs tors. theta energy: -76.431
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: 6, replica: 2
=====================================
Write number: 228
Temperature: 1.221429
Total energy: -922.534255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.534255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.630740 (E_RNA)
where:
Base-Base interactions energy: -653.079
where: short stacking energy: -256.330
Base-Backbone interact. energy: -1.806
local terms energy: -280.745457
where:
bonds (distance) C4'-P energy: -48.824
bonds (distance) P-C4' energy: -58.561
flat angles C4'-P-C4' energy: -62.860
flat angles P-C4'-P energy: -40.865
tors. eta vs tors. theta energy: -69.635
Dist. restrs. and SS energy: 13.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 228
Temperature: 1.285714
Total energy: -843.146533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.146533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.243920 (E_RNA)
where:
Base-Base interactions energy: -595.585
where: short stacking energy: -233.535
Base-Backbone interact. energy: -0.707
local terms energy: -255.952417
where:
bonds (distance) C4'-P energy: -62.449
bonds (distance) P-C4' energy: -51.943
flat angles C4'-P-C4' energy: -57.091
flat angles P-C4'-P energy: -26.728
tors. eta vs tors. theta energy: -57.741
Dist. restrs. and SS energy: 9.097 (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: 8
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -773.377481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.377481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.274606 (E_RNA)
where:
Base-Base interactions energy: -560.840
where: short stacking energy: -215.513
Base-Backbone interact. energy: 1.993
local terms energy: -225.427581
where:
bonds (distance) C4'-P energy: -52.636
bonds (distance) P-C4' energy: -34.649
flat angles C4'-P-C4' energy: -51.171
flat angles P-C4'-P energy: -33.518
tors. eta vs tors. theta energy: -53.454
Dist. restrs. and SS energy: 10.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -1228.559233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.559233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.066781 (E_RNA)
where:
Base-Base interactions energy: -867.610
where: short stacking energy: -360.265
Base-Backbone interact. energy: -0.755
local terms energy: -361.701951
where:
bonds (distance) C4'-P energy: -66.880
bonds (distance) P-C4' energy: -73.255
flat angles C4'-P-C4' energy: -67.080
flat angles P-C4'-P energy: -58.484
tors. eta vs tors. theta energy: -96.004
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: 2, replica: 7
=====================================
Write number: 229
Temperature: 0.964286
Total energy: -1209.096116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.096116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.353409 (E_RNA)
where:
Base-Base interactions energy: -855.043
where: short stacking energy: -351.717
Base-Backbone interact. energy: -0.663
local terms energy: -354.648011
where:
bonds (distance) C4'-P energy: -64.658
bonds (distance) P-C4' energy: -71.843
flat angles C4'-P-C4' energy: -70.258
flat angles P-C4'-P energy: -49.952
tors. eta vs tors. theta energy: -97.937
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: 3, replica: 1
=====================================
Write number: 229
Temperature: 1.028571
Total energy: -1121.228365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.228365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.176878 (E_RNA)
where:
Base-Base interactions energy: -805.317
where: short stacking energy: -335.990
Base-Backbone interact. energy: 0.777
local terms energy: -318.636446
where:
bonds (distance) C4'-P energy: -50.544
bonds (distance) P-C4' energy: -47.533
flat angles C4'-P-C4' energy: -67.813
flat angles P-C4'-P energy: -53.827
tors. eta vs tors. theta energy: -98.919
Dist. restrs. and SS energy: 1.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 229
Temperature: 1.092857
Total energy: -1052.933381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.933381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.726288 (E_RNA)
where:
Base-Base interactions energy: -758.498
where: short stacking energy: -305.810
Base-Backbone interact. energy: 4.183
local terms energy: -302.410539
where:
bonds (distance) C4'-P energy: -59.641
bonds (distance) P-C4' energy: -54.859
flat angles C4'-P-C4' energy: -67.503
flat angles P-C4'-P energy: -49.915
tors. eta vs tors. theta energy: -70.493
Dist. restrs. and SS energy: 3.793 (S_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: 1.157143
Total energy: -1009.102637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.102637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.042504 (E_RNA)
where:
Base-Base interactions energy: -718.348
where: short stacking energy: -296.457
Base-Backbone interact. energy: 1.313
local terms energy: -298.007181
where:
bonds (distance) C4'-P energy: -68.394
bonds (distance) P-C4' energy: -46.419
flat angles C4'-P-C4' energy: -74.587
flat angles P-C4'-P energy: -36.234
tors. eta vs tors. theta energy: -72.373
Dist. restrs. and SS energy: 5.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 229
Temperature: 1.221429
Total energy: -952.032662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.032662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.200493 (E_RNA)
where:
Base-Base interactions energy: -678.531
where: short stacking energy: -277.064
Base-Backbone interact. energy: -0.965
local terms energy: -281.197973
where:
bonds (distance) C4'-P energy: -61.526
bonds (distance) P-C4' energy: -58.622
flat angles C4'-P-C4' energy: -44.097
flat angles P-C4'-P energy: -37.210
tors. eta vs tors. theta energy: -79.743
Dist. restrs. and SS energy: 7.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 229
Temperature: 1.285714
Total energy: -861.347909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.347909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.579036 (E_RNA)
where:
Base-Base interactions energy: -626.555
where: short stacking energy: -246.056
Base-Backbone interact. energy: 1.759
local terms energy: -245.782744
where:
bonds (distance) C4'-P energy: -43.646
bonds (distance) P-C4' energy: -56.777
flat angles C4'-P-C4' energy: -48.386
flat angles P-C4'-P energy: -33.716
tors. eta vs tors. theta energy: -63.258
Dist. restrs. and SS energy: 9.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -824.890914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.890914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.433984 (E_RNA)
where:
Base-Base interactions energy: -589.268
where: short stacking energy: -222.404
Base-Backbone interact. energy: 1.372
local terms energy: -244.537632
where:
bonds (distance) C4'-P energy: -58.965
bonds (distance) P-C4' energy: -45.918
flat angles C4'-P-C4' energy: -48.573
flat angles P-C4'-P energy: -35.407
tors. eta vs tors. theta energy: -55.675
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: 1, replica: 4
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -1193.454847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.454847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.400562 (E_RNA)
where:
Base-Base interactions energy: -848.357
where: short stacking energy: -352.918
Base-Backbone interact. energy: -0.565
local terms energy: -346.479108
where:
bonds (distance) C4'-P energy: -68.930
bonds (distance) P-C4' energy: -71.028
flat angles C4'-P-C4' energy: -72.760
flat angles P-C4'-P energy: -39.356
tors. eta vs tors. theta energy: -94.405
Dist. restrs. and SS energy: 1.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 230
Temperature: 0.964286
Total energy: -1211.090479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.090479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.580153 (E_RNA)
where:
Base-Base interactions energy: -869.347
where: short stacking energy: -357.231
Base-Backbone interact. energy: -0.973
local terms energy: -342.259712
where:
bonds (distance) C4'-P energy: -59.354
bonds (distance) P-C4' energy: -66.074
flat angles C4'-P-C4' energy: -69.219
flat angles P-C4'-P energy: -53.176
tors. eta vs tors. theta energy: -94.438
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: 3, replica: 1
=====================================
Write number: 230
Temperature: 1.028571
Total energy: -1131.430766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.430766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.534035 (E_RNA)
where:
Base-Base interactions energy: -801.533
where: short stacking energy: -337.933
Base-Backbone interact. energy: -0.220
local terms energy: -332.781177
where:
bonds (distance) C4'-P energy: -59.821
bonds (distance) P-C4' energy: -57.730
flat angles C4'-P-C4' energy: -69.023
flat angles P-C4'-P energy: -48.694
tors. eta vs tors. theta energy: -97.514
Dist. restrs. and SS energy: 3.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 230
Temperature: 1.092857
Total energy: -1065.720179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.720179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.770428 (E_RNA)
where:
Base-Base interactions energy: -786.546
where: short stacking energy: -326.100
Base-Backbone interact. energy: 5.131
local terms energy: -290.355710
where:
bonds (distance) C4'-P energy: -43.613
bonds (distance) P-C4' energy: -57.851
flat angles C4'-P-C4' energy: -72.645
flat angles P-C4'-P energy: -45.645
tors. eta vs tors. theta energy: -70.602
Dist. restrs. and SS energy: 6.050 (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: 230
Temperature: 1.157143
Total energy: -1025.581866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.581866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.646880 (E_RNA)
where:
Base-Base interactions energy: -732.775
where: short stacking energy: -275.151
Base-Backbone interact. energy: -1.023
local terms energy: -298.848625
where:
bonds (distance) C4'-P energy: -53.342
bonds (distance) P-C4' energy: -64.752
flat angles C4'-P-C4' energy: -64.308
flat angles P-C4'-P energy: -42.861
tors. eta vs tors. theta energy: -73.587
Dist. restrs. and SS energy: 7.065 (S_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: 230
Temperature: 1.221429
Total energy: -971.688200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.688200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.778611 (E_RNA)
where:
Base-Base interactions energy: -687.622
where: short stacking energy: -281.989
Base-Backbone interact. energy: 0.041
local terms energy: -293.197979
where:
bonds (distance) C4'-P energy: -41.819
bonds (distance) P-C4' energy: -66.741
flat angles C4'-P-C4' energy: -63.485
flat angles P-C4'-P energy: -36.527
tors. eta vs tors. theta energy: -84.627
Dist. restrs. and SS energy: 9.090 (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: 6
=====================================
Write number: 230
Temperature: 1.285714
Total energy: -864.414635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.414635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.009429 (E_RNA)
where:
Base-Base interactions energy: -626.425
where: short stacking energy: -255.529
Base-Backbone interact. energy: 0.836
local terms energy: -248.420008
where:
bonds (distance) C4'-P energy: -53.257
bonds (distance) P-C4' energy: -62.318
flat angles C4'-P-C4' energy: -43.523
flat angles P-C4'-P energy: -32.624
tors. eta vs tors. theta energy: -56.698
Dist. restrs. and SS energy: 9.595 (S_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: 230
Temperature: 1.350000
Total energy: -836.958769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.958769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.964606 (E_RNA)
where:
Base-Base interactions energy: -592.151
where: short stacking energy: -236.187
Base-Backbone interact. energy: 3.081
local terms energy: -254.894755
where:
bonds (distance) C4'-P energy: -53.203
bonds (distance) P-C4' energy: -57.953
flat angles C4'-P-C4' energy: -55.465
flat angles P-C4'-P energy: -30.253
tors. eta vs tors. theta energy: -58.020
Dist. restrs. and SS energy: 7.006 (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: 4
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -1232.442529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.442529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.232343 (E_RNA)
where:
Base-Base interactions energy: -879.824
where: short stacking energy: -375.259
Base-Backbone interact. energy: -0.584
local terms energy: -354.825034
where:
bonds (distance) C4'-P energy: -66.694
bonds (distance) P-C4' energy: -73.326
flat angles C4'-P-C4' energy: -73.074
flat angles P-C4'-P energy: -46.537
tors. eta vs tors. theta energy: -95.194
Dist. restrs. and SS energy: 2.790 (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: 7
=====================================
Write number: 231
Temperature: 0.964286
Total energy: -1218.092234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.092234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.777586 (E_RNA)
where:
Base-Base interactions energy: -863.792
where: short stacking energy: -348.934
Base-Backbone interact. energy: -2.232
local terms energy: -353.367476
where:
bonds (distance) C4'-P energy: -65.532
bonds (distance) P-C4' energy: -65.134
flat angles C4'-P-C4' energy: -84.387
flat angles P-C4'-P energy: -45.687
tors. eta vs tors. theta energy: -92.627
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 231
Temperature: 1.028571
Total energy: -1106.469682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.469682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.911028 (E_RNA)
where:
Base-Base interactions energy: -783.733
where: short stacking energy: -333.556
Base-Backbone interact. energy: -0.488
local terms energy: -323.690476
where:
bonds (distance) C4'-P energy: -62.898
bonds (distance) P-C4' energy: -55.077
flat angles C4'-P-C4' energy: -73.764
flat angles P-C4'-P energy: -42.879
tors. eta vs tors. theta energy: -89.072
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: 4, replica: 3
=====================================
Write number: 231
Temperature: 1.092857
Total energy: -1062.345220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.345220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.240808 (E_RNA)
where:
Base-Base interactions energy: -750.449
where: short stacking energy: -305.481
Base-Backbone interact. energy: -0.581
local terms energy: -314.210877
where:
bonds (distance) C4'-P energy: -62.930
bonds (distance) P-C4' energy: -53.676
flat angles C4'-P-C4' energy: -72.795
flat angles P-C4'-P energy: -40.222
tors. eta vs tors. theta energy: -84.588
Dist. restrs. and SS energy: 2.896 (S_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: 1.157143
Total energy: -1030.086800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.086800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.288106 (E_RNA)
where:
Base-Base interactions energy: -733.652
where: short stacking energy: -293.367
Base-Backbone interact. energy: -0.517
local terms energy: -305.118699
where:
bonds (distance) C4'-P energy: -59.165
bonds (distance) P-C4' energy: -58.057
flat angles C4'-P-C4' energy: -67.957
flat angles P-C4'-P energy: -40.519
tors. eta vs tors. theta energy: -79.420
Dist. restrs. and SS energy: 9.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 231
Temperature: 1.221429
Total energy: -941.339954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.339954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.554064 (E_RNA)
where:
Base-Base interactions energy: -674.106
where: short stacking energy: -263.689
Base-Backbone interact. energy: 2.950
local terms energy: -277.397186
where:
bonds (distance) C4'-P energy: -42.359
bonds (distance) P-C4' energy: -63.769
flat angles C4'-P-C4' energy: -53.007
flat angles P-C4'-P energy: -45.575
tors. eta vs tors. theta energy: -72.687
Dist. restrs. and SS energy: 7.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 231
Temperature: 1.285714
Total energy: -860.427543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.427543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.466172 (E_RNA)
where:
Base-Base interactions energy: -640.178
where: short stacking energy: -252.534
Base-Backbone interact. energy: 1.932
local terms energy: -232.219863
where:
bonds (distance) C4'-P energy: -38.182
bonds (distance) P-C4' energy: -42.913
flat angles C4'-P-C4' energy: -59.597
flat angles P-C4'-P energy: -35.799
tors. eta vs tors. theta energy: -55.729
Dist. restrs. and SS energy: 10.039 (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: 8
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -843.424475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -843.424475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.100662 (E_RNA)
where:
Base-Base interactions energy: -599.733
where: short stacking energy: -247.191
Base-Backbone interact. energy: -0.973
local terms energy: -249.393975
where:
bonds (distance) C4'-P energy: -39.975
bonds (distance) P-C4' energy: -58.176
flat angles C4'-P-C4' energy: -57.219
flat angles P-C4'-P energy: -40.338
tors. eta vs tors. theta energy: -53.687
Dist. restrs. and SS energy: 6.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -1217.107617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.107617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.825959 (E_RNA)
where:
Base-Base interactions energy: -863.246
where: short stacking energy: -345.438
Base-Backbone interact. energy: -0.790
local terms energy: -354.789870
where:
bonds (distance) C4'-P energy: -64.795
bonds (distance) P-C4' energy: -68.407
flat angles C4'-P-C4' energy: -74.737
flat angles P-C4'-P energy: -56.073
tors. eta vs tors. theta energy: -90.778
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: 2, replica: 4
=====================================
Write number: 232
Temperature: 0.964286
Total energy: -1167.724063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.724063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.602249 (E_RNA)
where:
Base-Base interactions energy: -841.136
where: short stacking energy: -338.908
Base-Backbone interact. energy: -0.708
local terms energy: -327.758041
where:
bonds (distance) C4'-P energy: -62.373
bonds (distance) P-C4' energy: -59.054
flat angles C4'-P-C4' energy: -74.714
flat angles P-C4'-P energy: -42.953
tors. eta vs tors. theta energy: -88.663
Dist. restrs. and SS energy: 1.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 232
Temperature: 1.028571
Total energy: -1127.302938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.302938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.710395 (E_RNA)
where:
Base-Base interactions energy: -793.863
where: short stacking energy: -331.590
Base-Backbone interact. energy: -1.046
local terms energy: -333.801407
where:
bonds (distance) C4'-P energy: -45.766
bonds (distance) P-C4' energy: -71.023
flat angles C4'-P-C4' energy: -78.746
flat angles P-C4'-P energy: -50.753
tors. eta vs tors. theta energy: -87.513
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: 4, replica: 3
=====================================
Write number: 232
Temperature: 1.092857
Total energy: -1047.981144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.981144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.929323 (E_RNA)
where:
Base-Base interactions energy: -758.579
where: short stacking energy: -302.376
Base-Backbone interact. energy: -3.901
local terms energy: -289.449629
where:
bonds (distance) C4'-P energy: -50.736
bonds (distance) P-C4' energy: -61.713
flat angles C4'-P-C4' energy: -60.527
flat angles P-C4'-P energy: -41.684
tors. eta vs tors. theta energy: -74.789
Dist. restrs. and SS energy: 3.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 232
Temperature: 1.157143
Total energy: -1053.230069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.230069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.452491 (E_RNA)
where:
Base-Base interactions energy: -745.176
where: short stacking energy: -304.561
Base-Backbone interact. energy: -1.270
local terms energy: -315.005973
where:
bonds (distance) C4'-P energy: -62.388
bonds (distance) P-C4' energy: -56.365
flat angles C4'-P-C4' energy: -66.852
flat angles P-C4'-P energy: -43.616
tors. eta vs tors. theta energy: -85.785
Dist. restrs. and SS energy: 8.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 232
Temperature: 1.221429
Total energy: -923.334950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.334950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.678316 (E_RNA)
where:
Base-Base interactions energy: -646.489
where: short stacking energy: -265.707
Base-Backbone interact. energy: -0.800
local terms energy: -284.389504
where:
bonds (distance) C4'-P energy: -61.542
bonds (distance) P-C4' energy: -48.064
flat angles C4'-P-C4' energy: -68.757
flat angles P-C4'-P energy: -35.679
tors. eta vs tors. theta energy: -70.347
Dist. restrs. and SS energy: 8.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 232
Temperature: 1.285714
Total energy: -840.303724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.303724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -853.556945 (E_RNA)
where:
Base-Base interactions energy: -605.403
where: short stacking energy: -227.268
Base-Backbone interact. energy: -2.180
local terms energy: -245.973464
where:
bonds (distance) C4'-P energy: -58.009
bonds (distance) P-C4' energy: -56.403
flat angles C4'-P-C4' energy: -54.081
flat angles P-C4'-P energy: -25.719
tors. eta vs tors. theta energy: -51.762
Dist. restrs. and SS energy: 13.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -835.667632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.667632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.495613 (E_RNA)
where:
Base-Base interactions energy: -599.606
where: short stacking energy: -241.387
Base-Backbone interact. energy: -0.726
local terms energy: -245.163492
where:
bonds (distance) C4'-P energy: -47.455
bonds (distance) P-C4' energy: -47.894
flat angles C4'-P-C4' energy: -54.909
flat angles P-C4'-P energy: -34.235
tors. eta vs tors. theta energy: -60.671
Dist. restrs. and SS energy: 9.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -1226.448333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.448333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.425613 (E_RNA)
where:
Base-Base interactions energy: -866.660
where: short stacking energy: -342.047
Base-Backbone interact. energy: -1.190
local terms energy: -360.576073
where:
bonds (distance) C4'-P energy: -69.028
bonds (distance) P-C4' energy: -68.976
flat angles C4'-P-C4' energy: -76.728
flat angles P-C4'-P energy: -51.838
tors. eta vs tors. theta energy: -94.006
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 233
Temperature: 0.964286
Total energy: -1171.021262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.021262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.963683 (E_RNA)
where:
Base-Base interactions energy: -830.899
where: short stacking energy: -335.954
Base-Backbone interact. energy: -0.405
local terms energy: -341.659224
where:
bonds (distance) C4'-P energy: -51.584
bonds (distance) P-C4' energy: -68.802
flat angles C4'-P-C4' energy: -73.511
flat angles P-C4'-P energy: -56.970
tors. eta vs tors. theta energy: -90.792
Dist. restrs. and SS energy: 1.942 (S_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: 233
Temperature: 1.028571
Total energy: -1122.033778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.033778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.783866 (E_RNA)
where:
Base-Base interactions energy: -782.722
where: short stacking energy: -324.318
Base-Backbone interact. energy: -1.111
local terms energy: -338.950575
where:
bonds (distance) C4'-P energy: -65.683
bonds (distance) P-C4' energy: -68.894
flat angles C4'-P-C4' energy: -66.447
flat angles P-C4'-P energy: -49.259
tors. eta vs tors. theta energy: -88.667
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 233
Temperature: 1.092857
Total energy: -1058.503242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.503242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.193662 (E_RNA)
where:
Base-Base interactions energy: -734.608
where: short stacking energy: -283.234
Base-Backbone interact. energy: -1.452
local terms energy: -325.134243
where:
bonds (distance) C4'-P energy: -64.124
bonds (distance) P-C4' energy: -68.713
flat angles C4'-P-C4' energy: -74.632
flat angles P-C4'-P energy: -43.598
tors. eta vs tors. theta energy: -74.067
Dist. restrs. and SS energy: 2.690 (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: 5
=====================================
Write number: 233
Temperature: 1.157143
Total energy: -1044.073402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.073402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.818008 (E_RNA)
where:
Base-Base interactions energy: -735.425
where: short stacking energy: -296.510
Base-Backbone interact. energy: 0.311
local terms energy: -314.704329
where:
bonds (distance) C4'-P energy: -52.731
bonds (distance) P-C4' energy: -73.330
flat angles C4'-P-C4' energy: -65.997
flat angles P-C4'-P energy: -45.309
tors. eta vs tors. theta energy: -77.337
Dist. restrs. and SS energy: 5.745 (S_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: 233
Temperature: 1.221429
Total energy: -961.260995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.260995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.810745 (E_RNA)
where:
Base-Base interactions energy: -687.267
where: short stacking energy: -275.660
Base-Backbone interact. energy: -0.485
local terms energy: -283.058583
where:
bonds (distance) C4'-P energy: -54.774
bonds (distance) P-C4' energy: -61.425
flat angles C4'-P-C4' energy: -62.351
flat angles P-C4'-P energy: -30.050
tors. eta vs tors. theta energy: -74.459
Dist. restrs. and SS energy: 9.550 (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: 6
=====================================
Write number: 233
Temperature: 1.285714
Total energy: -841.599867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.599867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.792771 (E_RNA)
where:
Base-Base interactions energy: -631.483
where: short stacking energy: -232.613
Base-Backbone interact. energy: 0.368
local terms energy: -220.678558
where:
bonds (distance) C4'-P energy: -54.191
bonds (distance) P-C4' energy: -41.309
flat angles C4'-P-C4' energy: -41.459
flat angles P-C4'-P energy: -29.632
tors. eta vs tors. theta energy: -54.087
Dist. restrs. and SS energy: 10.193 (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: 8
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -848.648209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.648209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -857.875847 (E_RNA)
where:
Base-Base interactions energy: -597.975
where: short stacking energy: -225.596
Base-Backbone interact. energy: 2.120
local terms energy: -262.020574
where:
bonds (distance) C4'-P energy: -55.174
bonds (distance) P-C4' energy: -54.023
flat angles C4'-P-C4' energy: -56.677
flat angles P-C4'-P energy: -41.826
tors. eta vs tors. theta energy: -54.320
Dist. restrs. and SS energy: 9.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -1240.063801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.063801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.544343 (E_RNA)
where:
Base-Base interactions energy: -875.857
where: short stacking energy: -347.874
Base-Backbone interact. energy: -0.216
local terms energy: -365.471676
where:
bonds (distance) C4'-P energy: -70.598
bonds (distance) P-C4' energy: -70.020
flat angles C4'-P-C4' energy: -74.380
flat angles P-C4'-P energy: -50.007
tors. eta vs tors. theta energy: -100.466
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: 2, replica: 4
=====================================
Write number: 234
Temperature: 0.964286
Total energy: -1182.047360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.047360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.761551 (E_RNA)
where:
Base-Base interactions energy: -843.937
where: short stacking energy: -344.042
Base-Backbone interact. energy: 1.959
local terms energy: -341.782967
where:
bonds (distance) C4'-P energy: -68.201
bonds (distance) P-C4' energy: -59.151
flat angles C4'-P-C4' energy: -73.536
flat angles P-C4'-P energy: -50.619
tors. eta vs tors. theta energy: -90.275
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: 3, replica: 1
=====================================
Write number: 234
Temperature: 1.028571
Total energy: -1113.132019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.132019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.141477 (E_RNA)
where:
Base-Base interactions energy: -784.422
where: short stacking energy: -314.436
Base-Backbone interact. energy: -1.547
local terms energy: -328.173144
where:
bonds (distance) C4'-P energy: -63.027
bonds (distance) P-C4' energy: -57.646
flat angles C4'-P-C4' energy: -73.214
flat angles P-C4'-P energy: -49.256
tors. eta vs tors. theta energy: -85.029
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: 3
=====================================
Write number: 234
Temperature: 1.092857
Total energy: -1080.127301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.127301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.833408 (E_RNA)
where:
Base-Base interactions energy: -780.563
where: short stacking energy: -313.136
Base-Backbone interact. energy: 3.527
local terms energy: -306.797353
where:
bonds (distance) C4'-P energy: -52.355
bonds (distance) P-C4' energy: -55.820
flat angles C4'-P-C4' energy: -66.000
flat angles P-C4'-P energy: -50.991
tors. eta vs tors. theta energy: -81.631
Dist. restrs. and SS energy: 3.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 234
Temperature: 1.157143
Total energy: -1029.444282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.444282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.688223 (E_RNA)
where:
Base-Base interactions energy: -735.213
where: short stacking energy: -292.704
Base-Backbone interact. energy: -0.862
local terms energy: -299.612772
where:
bonds (distance) C4'-P energy: -59.050
bonds (distance) P-C4' energy: -60.974
flat angles C4'-P-C4' energy: -67.035
flat angles P-C4'-P energy: -38.403
tors. eta vs tors. theta energy: -74.152
Dist. restrs. and SS energy: 6.244 (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: 2
=====================================
Write number: 234
Temperature: 1.221429
Total energy: -972.116929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.116929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.563907 (E_RNA)
where:
Base-Base interactions energy: -691.600
where: short stacking energy: -281.852
Base-Backbone interact. energy: -0.364
local terms energy: -287.600599
where:
bonds (distance) C4'-P energy: -45.383
bonds (distance) P-C4' energy: -56.168
flat angles C4'-P-C4' energy: -63.868
flat angles P-C4'-P energy: -36.960
tors. eta vs tors. theta energy: -85.220
Dist. restrs. and SS energy: 7.447 (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: 8
=====================================
Write number: 234
Temperature: 1.285714
Total energy: -865.458442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.458442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.333501 (E_RNA)
where:
Base-Base interactions energy: -617.024
where: short stacking energy: -229.411
Base-Backbone interact. energy: -1.193
local terms energy: -257.116736
where:
bonds (distance) C4'-P energy: -58.022
bonds (distance) P-C4' energy: -54.573
flat angles C4'-P-C4' energy: -51.795
flat angles P-C4'-P energy: -38.966
tors. eta vs tors. theta energy: -53.761
Dist. restrs. and SS energy: 9.875 (S_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: 234
Temperature: 1.350000
Total energy: -854.576652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.576652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.651791 (E_RNA)
where:
Base-Base interactions energy: -621.828
where: short stacking energy: -241.179
Base-Backbone interact. energy: -1.044
local terms energy: -236.779750
where:
bonds (distance) C4'-P energy: -52.866
bonds (distance) P-C4' energy: -49.410
flat angles C4'-P-C4' energy: -48.079
flat angles P-C4'-P energy: -24.689
tors. eta vs tors. theta energy: -61.736
Dist. restrs. and SS energy: 5.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -1262.369868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.369868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.934432 (E_RNA)
where:
Base-Base interactions energy: -884.851
where: short stacking energy: -356.997
Base-Backbone interact. energy: 0.924
local terms energy: -380.276356
where:
bonds (distance) C4'-P energy: -68.149
bonds (distance) P-C4' energy: -75.283
flat angles C4'-P-C4' energy: -76.843
flat angles P-C4'-P energy: -56.378
tors. eta vs tors. theta energy: -103.623
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 235
Temperature: 0.964286
Total energy: -1181.065400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.065400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.278164 (E_RNA)
where:
Base-Base interactions energy: -820.837
where: short stacking energy: -330.343
Base-Backbone interact. energy: 1.017
local terms energy: -363.458551
where:
bonds (distance) C4'-P energy: -64.532
bonds (distance) P-C4' energy: -70.670
flat angles C4'-P-C4' energy: -78.349
flat angles P-C4'-P energy: -55.551
tors. eta vs tors. theta energy: -94.356
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: 3, replica: 1
=====================================
Write number: 235
Temperature: 1.028571
Total energy: -1105.907676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.907676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.707967 (E_RNA)
where:
Base-Base interactions energy: -782.566
where: short stacking energy: -330.830
Base-Backbone interact. energy: -0.076
local terms energy: -325.065382
where:
bonds (distance) C4'-P energy: -62.576
bonds (distance) P-C4' energy: -57.534
flat angles C4'-P-C4' energy: -71.046
flat angles P-C4'-P energy: -43.724
tors. eta vs tors. theta energy: -90.186
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: 4, replica: 5
=====================================
Write number: 235
Temperature: 1.092857
Total energy: -1056.835454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.835454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.965453 (E_RNA)
where:
Base-Base interactions energy: -737.790
where: short stacking energy: -305.814
Base-Backbone interact. energy: -0.279
local terms energy: -323.896270
where:
bonds (distance) C4'-P energy: -58.392
bonds (distance) P-C4' energy: -68.060
flat angles C4'-P-C4' energy: -68.981
flat angles P-C4'-P energy: -46.781
tors. eta vs tors. theta energy: -81.683
Dist. restrs. and SS energy: 5.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 235
Temperature: 1.157143
Total energy: -1047.814557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.814557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.044526 (E_RNA)
where:
Base-Base interactions energy: -740.314
where: short stacking energy: -288.288
Base-Backbone interact. energy: 4.347
local terms energy: -315.078048
where:
bonds (distance) C4'-P energy: -58.249
bonds (distance) P-C4' energy: -52.726
flat angles C4'-P-C4' energy: -77.908
flat angles P-C4'-P energy: -52.509
tors. eta vs tors. theta energy: -73.686
Dist. restrs. and SS energy: 3.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 235
Temperature: 1.221429
Total energy: -955.305502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.305502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.678886 (E_RNA)
where:
Base-Base interactions energy: -701.584
where: short stacking energy: -299.589
Base-Backbone interact. energy: -0.154
local terms energy: -260.941478
where:
bonds (distance) C4'-P energy: -50.010
bonds (distance) P-C4' energy: -55.792
flat angles C4'-P-C4' energy: -53.697
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -82.368
Dist. restrs. and SS energy: 7.373 (S_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: 235
Temperature: 1.285714
Total energy: -868.583810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.583810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -875.546540 (E_RNA)
where:
Base-Base interactions energy: -629.319
where: short stacking energy: -247.161
Base-Backbone interact. energy: -0.655
local terms energy: -245.572944
where:
bonds (distance) C4'-P energy: -50.325
bonds (distance) P-C4' energy: -50.505
flat angles C4'-P-C4' energy: -51.499
flat angles P-C4'-P energy: -35.677
tors. eta vs tors. theta energy: -57.567
Dist. restrs. and SS energy: 6.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -895.732186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -895.732186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.072041 (E_RNA)
where:
Base-Base interactions energy: -640.104
where: short stacking energy: -251.405
Base-Backbone interact. energy: 0.892
local terms energy: -261.859844
where:
bonds (distance) C4'-P energy: -39.612
bonds (distance) P-C4' energy: -45.272
flat angles C4'-P-C4' energy: -63.260
flat angles P-C4'-P energy: -33.390
tors. eta vs tors. theta energy: -80.325
Dist. restrs. and SS energy: 5.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -1229.882627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.882627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.457828 (E_RNA)
where:
Base-Base interactions energy: -857.147
where: short stacking energy: -352.016
Base-Backbone interact. energy: -2.317
local terms energy: -371.994053
where:
bonds (distance) C4'-P energy: -71.238
bonds (distance) P-C4' energy: -70.815
flat angles C4'-P-C4' energy: -78.919
flat angles P-C4'-P energy: -52.764
tors. eta vs tors. theta energy: -98.258
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: 2, replica: 4
=====================================
Write number: 236
Temperature: 0.964286
Total energy: -1194.311947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.311947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.336077 (E_RNA)
where:
Base-Base interactions energy: -851.781
where: short stacking energy: -354.433
Base-Backbone interact. energy: -0.616
local terms energy: -343.938854
where:
bonds (distance) C4'-P energy: -59.821
bonds (distance) P-C4' energy: -69.801
flat angles C4'-P-C4' energy: -66.077
flat angles P-C4'-P energy: -54.543
tors. eta vs tors. theta energy: -93.697
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: 3, replica: 1
=====================================
Write number: 236
Temperature: 1.028571
Total energy: -1132.275105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.275105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.630327 (E_RNA)
where:
Base-Base interactions energy: -805.239
where: short stacking energy: -327.068
Base-Backbone interact. energy: -0.807
local terms energy: -326.583914
where:
bonds (distance) C4'-P energy: -60.771
bonds (distance) P-C4' energy: -51.365
flat angles C4'-P-C4' energy: -74.302
flat angles P-C4'-P energy: -51.782
tors. eta vs tors. theta energy: -88.364
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: 4, replica: 5
=====================================
Write number: 236
Temperature: 1.092857
Total energy: -1040.682236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.682236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.526739 (E_RNA)
where:
Base-Base interactions energy: -733.347
where: short stacking energy: -313.277
Base-Backbone interact. energy: -0.455
local terms energy: -313.724813
where:
bonds (distance) C4'-P energy: -58.736
bonds (distance) P-C4' energy: -52.224
flat angles C4'-P-C4' energy: -72.514
flat angles P-C4'-P energy: -45.090
tors. eta vs tors. theta energy: -85.161
Dist. restrs. and SS energy: 6.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 236
Temperature: 1.157143
Total energy: -1068.027363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.027363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.583012 (E_RNA)
where:
Base-Base interactions energy: -742.559
where: short stacking energy: -300.645
Base-Backbone interact. energy: -0.195
local terms energy: -330.829496
where:
bonds (distance) C4'-P energy: -61.190
bonds (distance) P-C4' energy: -66.178
flat angles C4'-P-C4' energy: -74.759
flat angles P-C4'-P energy: -48.496
tors. eta vs tors. theta energy: -80.206
Dist. restrs. and SS energy: 5.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 236
Temperature: 1.221429
Total energy: -941.458159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.458159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.802643 (E_RNA)
where:
Base-Base interactions energy: -670.909
where: short stacking energy: -274.943
Base-Backbone interact. energy: -0.910
local terms energy: -278.983709
where:
bonds (distance) C4'-P energy: -57.495
bonds (distance) P-C4' energy: -47.771
flat angles C4'-P-C4' energy: -61.620
flat angles P-C4'-P energy: -40.545
tors. eta vs tors. theta energy: -71.552
Dist. restrs. and SS energy: 9.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 236
Temperature: 1.285714
Total energy: -917.011251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.011251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.768292 (E_RNA)
where:
Base-Base interactions energy: -657.435
where: short stacking energy: -251.545
Base-Backbone interact. energy: 1.683
local terms energy: -266.015768
where:
bonds (distance) C4'-P energy: -59.900
bonds (distance) P-C4' energy: -54.864
flat angles C4'-P-C4' energy: -53.768
flat angles P-C4'-P energy: -34.198
tors. eta vs tors. theta energy: -63.286
Dist. restrs. and SS energy: 4.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -881.687409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -881.687409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -891.390911 (E_RNA)
where:
Base-Base interactions energy: -638.639
where: short stacking energy: -250.845
Base-Backbone interact. energy: -1.046
local terms energy: -251.705700
where:
bonds (distance) C4'-P energy: -41.009
bonds (distance) P-C4' energy: -57.110
flat angles C4'-P-C4' energy: -65.211
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -67.064
Dist. restrs. and SS energy: 9.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -1259.125906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.125906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.561600 (E_RNA)
where:
Base-Base interactions energy: -885.883
where: short stacking energy: -367.348
Base-Backbone interact. energy: -1.267
local terms energy: -373.411178
where:
bonds (distance) C4'-P energy: -68.176
bonds (distance) P-C4' energy: -69.785
flat angles C4'-P-C4' energy: -76.108
flat angles P-C4'-P energy: -61.993
tors. eta vs tors. theta energy: -97.348
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 237
Temperature: 0.964286
Total energy: -1165.401814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.401814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.709847 (E_RNA)
where:
Base-Base interactions energy: -829.453
where: short stacking energy: -343.321
Base-Backbone interact. energy: -1.080
local terms energy: -337.176872
where:
bonds (distance) C4'-P energy: -57.647
bonds (distance) P-C4' energy: -64.811
flat angles C4'-P-C4' energy: -68.184
flat angles P-C4'-P energy: -52.881
tors. eta vs tors. theta energy: -93.653
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: 3, replica: 1
=====================================
Write number: 237
Temperature: 1.028571
Total energy: -1132.838537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.838537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.205375 (E_RNA)
where:
Base-Base interactions energy: -795.619
where: short stacking energy: -342.903
Base-Backbone interact. energy: -0.427
local terms energy: -339.159182
where:
bonds (distance) C4'-P energy: -66.737
bonds (distance) P-C4' energy: -66.219
flat angles C4'-P-C4' energy: -66.699
flat angles P-C4'-P energy: -42.055
tors. eta vs tors. theta energy: -97.449
Dist. restrs. and SS energy: 2.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 237
Temperature: 1.092857
Total energy: -1082.276082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.276082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.507881 (E_RNA)
where:
Base-Base interactions energy: -763.357
where: short stacking energy: -309.362
Base-Backbone interact. energy: 0.717
local terms energy: -324.868520
where:
bonds (distance) C4'-P energy: -60.941
bonds (distance) P-C4' energy: -62.434
flat angles C4'-P-C4' energy: -73.891
flat angles P-C4'-P energy: -48.185
tors. eta vs tors. theta energy: -79.417
Dist. restrs. and SS energy: 5.232 (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: 5
=====================================
Write number: 237
Temperature: 1.157143
Total energy: -1029.104098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.104098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.467332 (E_RNA)
where:
Base-Base interactions energy: -736.219
where: short stacking energy: -304.509
Base-Backbone interact. energy: -0.795
local terms energy: -300.453415
where:
bonds (distance) C4'-P energy: -52.249
bonds (distance) P-C4' energy: -55.965
flat angles C4'-P-C4' energy: -62.636
flat angles P-C4'-P energy: -47.011
tors. eta vs tors. theta energy: -82.592
Dist. restrs. and SS energy: 8.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 237
Temperature: 1.221429
Total energy: -932.779159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.779159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.422022 (E_RNA)
where:
Base-Base interactions energy: -677.646
where: short stacking energy: -277.742
Base-Backbone interact. energy: -0.851
local terms energy: -258.924776
where:
bonds (distance) C4'-P energy: -52.229
bonds (distance) P-C4' energy: -48.626
flat angles C4'-P-C4' energy: -60.753
flat angles P-C4'-P energy: -35.602
tors. eta vs tors. theta energy: -61.714
Dist. restrs. and SS energy: 4.643 (S_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: 237
Temperature: 1.285714
Total energy: -907.955996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.955996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.123599 (E_RNA)
where:
Base-Base interactions energy: -627.586
where: short stacking energy: -258.565
Base-Backbone interact. energy: 1.811
local terms energy: -297.348793
where:
bonds (distance) C4'-P energy: -64.148
bonds (distance) P-C4' energy: -56.958
flat angles C4'-P-C4' energy: -67.523
flat angles P-C4'-P energy: -41.523
tors. eta vs tors. theta energy: -67.197
Dist. restrs. and SS energy: 15.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -854.383136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.383136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.195032 (E_RNA)
where:
Base-Base interactions energy: -627.371
where: short stacking energy: -237.871
Base-Backbone interact. energy: 0.626
local terms energy: -241.449748
where:
bonds (distance) C4'-P energy: -42.597
bonds (distance) P-C4' energy: -46.883
flat angles C4'-P-C4' energy: -51.512
flat angles P-C4'-P energy: -35.133
tors. eta vs tors. theta energy: -65.325
Dist. restrs. and SS energy: 13.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -1217.249638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.249638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.665162 (E_RNA)
where:
Base-Base interactions energy: -866.116
where: short stacking energy: -362.389
Base-Backbone interact. energy: -1.023
local terms energy: -352.525384
where:
bonds (distance) C4'-P energy: -66.018
bonds (distance) P-C4' energy: -62.480
flat angles C4'-P-C4' energy: -77.207
flat angles P-C4'-P energy: -49.040
tors. eta vs tors. theta energy: -97.780
Dist. restrs. and SS energy: 2.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 238
Temperature: 0.964286
Total energy: -1228.140048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.140048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.981111 (E_RNA)
where:
Base-Base interactions energy: -865.088
where: short stacking energy: -356.264
Base-Backbone interact. energy: -1.989
local terms energy: -362.904665
where:
bonds (distance) C4'-P energy: -68.947
bonds (distance) P-C4' energy: -56.833
flat angles C4'-P-C4' energy: -76.460
flat angles P-C4'-P energy: -61.512
tors. eta vs tors. theta energy: -99.152
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: 3, replica: 1
=====================================
Write number: 238
Temperature: 1.028571
Total energy: -1121.331616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.331616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.638807 (E_RNA)
where:
Base-Base interactions energy: -792.719
where: short stacking energy: -332.608
Base-Backbone interact. energy: -0.447
local terms energy: -330.472982
where:
bonds (distance) C4'-P energy: -65.617
bonds (distance) P-C4' energy: -65.439
flat angles C4'-P-C4' energy: -64.107
flat angles P-C4'-P energy: -47.437
tors. eta vs tors. theta energy: -87.873
Dist. restrs. and SS energy: 2.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 238
Temperature: 1.092857
Total energy: -1089.941643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.941643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.168717 (E_RNA)
where:
Base-Base interactions energy: -765.461
where: short stacking energy: -306.975
Base-Backbone interact. energy: -1.262
local terms energy: -326.445868
where:
bonds (distance) C4'-P energy: -68.970
bonds (distance) P-C4' energy: -62.963
flat angles C4'-P-C4' energy: -73.101
flat angles P-C4'-P energy: -43.085
tors. eta vs tors. theta energy: -78.327
Dist. restrs. and SS energy: 3.227 (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: 5
=====================================
Write number: 238
Temperature: 1.157143
Total energy: -1028.866084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.866084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.602730 (E_RNA)
where:
Base-Base interactions energy: -716.981
where: short stacking energy: -308.515
Base-Backbone interact. energy: -0.677
local terms energy: -317.944915
where:
bonds (distance) C4'-P energy: -60.945
bonds (distance) P-C4' energy: -60.720
flat angles C4'-P-C4' energy: -68.251
flat angles P-C4'-P energy: -42.955
tors. eta vs tors. theta energy: -85.074
Dist. restrs. and SS energy: 6.737 (S_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: 238
Temperature: 1.221429
Total energy: -900.041404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.041404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.744456 (E_RNA)
where:
Base-Base interactions energy: -628.292
where: short stacking energy: -242.457
Base-Backbone interact. energy: 0.608
local terms energy: -279.060347
where:
bonds (distance) C4'-P energy: -58.890
bonds (distance) P-C4' energy: -58.215
flat angles C4'-P-C4' energy: -67.774
flat angles P-C4'-P energy: -42.210
tors. eta vs tors. theta energy: -51.971
Dist. restrs. and SS energy: 6.703 (S_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: 238
Temperature: 1.285714
Total energy: -877.854335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.854335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -881.063996 (E_RNA)
where:
Base-Base interactions energy: -622.376
where: short stacking energy: -244.548
Base-Backbone interact. energy: -0.529
local terms energy: -258.159304
where:
bonds (distance) C4'-P energy: -52.229
bonds (distance) P-C4' energy: -50.991
flat angles C4'-P-C4' energy: -50.106
flat angles P-C4'-P energy: -36.009
tors. eta vs tors. theta energy: -68.825
Dist. restrs. and SS energy: 3.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -878.386567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.386567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -888.687002 (E_RNA)
where:
Base-Base interactions energy: -617.166
where: short stacking energy: -236.772
Base-Backbone interact. energy: 0.445
local terms energy: -271.965956
where:
bonds (distance) C4'-P energy: -59.160
bonds (distance) P-C4' energy: -51.439
flat angles C4'-P-C4' energy: -57.224
flat angles P-C4'-P energy: -33.026
tors. eta vs tors. theta energy: -71.116
Dist. restrs. and SS energy: 10.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -1205.739430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.739430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.648196 (E_RNA)
where:
Base-Base interactions energy: -872.033
where: short stacking energy: -356.312
Base-Backbone interact. energy: -0.368
local terms energy: -336.246238
where:
bonds (distance) C4'-P energy: -58.294
bonds (distance) P-C4' energy: -65.074
flat angles C4'-P-C4' energy: -72.941
flat angles P-C4'-P energy: -42.725
tors. eta vs tors. theta energy: -97.212
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: 2, replica: 7
=====================================
Write number: 239
Temperature: 0.964286
Total energy: -1197.310663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.310663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.467046 (E_RNA)
where:
Base-Base interactions energy: -843.451
where: short stacking energy: -339.204
Base-Backbone interact. energy: -2.902
local terms energy: -353.113970
where:
bonds (distance) C4'-P energy: -63.037
bonds (distance) P-C4' energy: -65.289
flat angles C4'-P-C4' energy: -77.204
flat angles P-C4'-P energy: -54.283
tors. eta vs tors. theta energy: -93.300
Dist. restrs. and SS energy: 2.156 (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: 1
=====================================
Write number: 239
Temperature: 1.028571
Total energy: -1125.624654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.624654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.923174 (E_RNA)
where:
Base-Base interactions energy: -795.152
where: short stacking energy: -344.407
Base-Backbone interact. energy: -0.636
local terms energy: -332.134959
where:
bonds (distance) C4'-P energy: -56.474
bonds (distance) P-C4' energy: -57.756
flat angles C4'-P-C4' energy: -73.927
flat angles P-C4'-P energy: -47.677
tors. eta vs tors. theta energy: -96.300
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 239
Temperature: 1.092857
Total energy: -1061.203162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.203162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.523140 (E_RNA)
where:
Base-Base interactions energy: -750.609
where: short stacking energy: -302.781
Base-Backbone interact. energy: -0.612
local terms energy: -312.301810
where:
bonds (distance) C4'-P energy: -66.839
bonds (distance) P-C4' energy: -60.689
flat angles C4'-P-C4' energy: -62.689
flat angles P-C4'-P energy: -37.986
tors. eta vs tors. theta energy: -84.098
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 239
Temperature: 1.157143
Total energy: -991.341930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.341930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.631052 (E_RNA)
where:
Base-Base interactions energy: -698.130
where: short stacking energy: -294.574
Base-Backbone interact. energy: -0.763
local terms energy: -303.737695
where:
bonds (distance) C4'-P energy: -52.037
bonds (distance) P-C4' energy: -67.775
flat angles C4'-P-C4' energy: -60.191
flat angles P-C4'-P energy: -49.782
tors. eta vs tors. theta energy: -73.952
Dist. restrs. and SS energy: 11.289 (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: 8
=====================================
Write number: 239
Temperature: 1.221429
Total energy: -918.059574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.059574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -923.711735 (E_RNA)
where:
Base-Base interactions energy: -631.880
where: short stacking energy: -246.301
Base-Backbone interact. energy: -2.469
local terms energy: -289.363196
where:
bonds (distance) C4'-P energy: -49.354
bonds (distance) P-C4' energy: -60.703
flat angles C4'-P-C4' energy: -68.714
flat angles P-C4'-P energy: -50.890
tors. eta vs tors. theta energy: -59.702
Dist. restrs. and SS energy: 5.652 (S_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: 239
Temperature: 1.285714
Total energy: -905.484207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.484207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.625310 (E_RNA)
where:
Base-Base interactions energy: -658.813
where: short stacking energy: -264.173
Base-Backbone interact. energy: -0.728
local terms energy: -252.084399
where:
bonds (distance) C4'-P energy: -50.952
bonds (distance) P-C4' energy: -35.352
flat angles C4'-P-C4' energy: -52.588
flat angles P-C4'-P energy: -42.560
tors. eta vs tors. theta energy: -70.633
Dist. restrs. and SS energy: 6.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -862.411098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.411098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.738304 (E_RNA)
where:
Base-Base interactions energy: -609.314
where: short stacking energy: -227.689
Base-Backbone interact. energy: -0.581
local terms energy: -262.843048
where:
bonds (distance) C4'-P energy: -49.687
bonds (distance) P-C4' energy: -45.977
flat angles C4'-P-C4' energy: -48.817
flat angles P-C4'-P energy: -49.375
tors. eta vs tors. theta energy: -68.987
Dist. restrs. and SS energy: 10.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -1242.144404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.144404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.535729 (E_RNA)
where:
Base-Base interactions energy: -880.997
where: short stacking energy: -359.129
Base-Backbone interact. energy: -2.415
local terms energy: -360.123404
where:
bonds (distance) C4'-P energy: -74.362
bonds (distance) P-C4' energy: -61.454
flat angles C4'-P-C4' energy: -77.363
flat angles P-C4'-P energy: -45.631
tors. eta vs tors. theta energy: -101.314
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: 2, replica: 4
=====================================
Write number: 240
Temperature: 0.964286
Total energy: -1181.055082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.055082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.023973 (E_RNA)
where:
Base-Base interactions energy: -835.112
where: short stacking energy: -345.115
Base-Backbone interact. energy: 0.963
local terms energy: -347.874899
where:
bonds (distance) C4'-P energy: -66.251
bonds (distance) P-C4' energy: -70.081
flat angles C4'-P-C4' energy: -65.927
flat angles P-C4'-P energy: -53.781
tors. eta vs tors. theta energy: -91.836
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: 3, replica: 1
=====================================
Write number: 240
Temperature: 1.028571
Total energy: -1122.634692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.634692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.441811 (E_RNA)
where:
Base-Base interactions energy: -777.652
where: short stacking energy: -327.152
Base-Backbone interact. energy: -0.970
local terms energy: -345.819905
where:
bonds (distance) C4'-P energy: -70.163
bonds (distance) P-C4' energy: -65.456
flat angles C4'-P-C4' energy: -67.590
flat angles P-C4'-P energy: -45.177
tors. eta vs tors. theta energy: -97.434
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: 4, replica: 3
=====================================
Write number: 240
Temperature: 1.092857
Total energy: -1077.747752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.747752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.969374 (E_RNA)
where:
Base-Base interactions energy: -768.249
where: short stacking energy: -309.243
Base-Backbone interact. energy: 0.099
local terms energy: -312.819004
where:
bonds (distance) C4'-P energy: -57.484
bonds (distance) P-C4' energy: -64.093
flat angles C4'-P-C4' energy: -59.047
flat angles P-C4'-P energy: -40.539
tors. eta vs tors. theta energy: -91.656
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: 5, replica: 5
=====================================
Write number: 240
Temperature: 1.157143
Total energy: -1003.620747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.620747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.469283 (E_RNA)
where:
Base-Base interactions energy: -712.352
where: short stacking energy: -279.381
Base-Backbone interact. energy: 0.376
local terms energy: -298.493283
where:
bonds (distance) C4'-P energy: -58.181
bonds (distance) P-C4' energy: -65.701
flat angles C4'-P-C4' energy: -64.884
flat angles P-C4'-P energy: -34.538
tors. eta vs tors. theta energy: -75.190
Dist. restrs. and SS energy: 6.849 (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: 240
Temperature: 1.221429
Total energy: -900.731748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.731748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.193352 (E_RNA)
where:
Base-Base interactions energy: -638.403
where: short stacking energy: -264.081
Base-Backbone interact. energy: -1.408
local terms energy: -269.382673
where:
bonds (distance) C4'-P energy: -58.532
bonds (distance) P-C4' energy: -60.063
flat angles C4'-P-C4' energy: -59.252
flat angles P-C4'-P energy: -34.499
tors. eta vs tors. theta energy: -57.037
Dist. restrs. and SS energy: 8.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 240
Temperature: 1.285714
Total energy: -935.545305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.545305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.650684 (E_RNA)
where:
Base-Base interactions energy: -684.964
where: short stacking energy: -266.662
Base-Backbone interact. energy: 1.070
local terms energy: -260.756731
where:
bonds (distance) C4'-P energy: -55.223
bonds (distance) P-C4' energy: -47.107
flat angles C4'-P-C4' energy: -56.763
flat angles P-C4'-P energy: -36.442
tors. eta vs tors. theta energy: -65.221
Dist. restrs. and SS energy: 9.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -868.813646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.813646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -877.804186 (E_RNA)
where:
Base-Base interactions energy: -625.816
where: short stacking energy: -237.894
Base-Backbone interact. energy: -0.615
local terms energy: -251.373804
where:
bonds (distance) C4'-P energy: -70.341
bonds (distance) P-C4' energy: -25.026
flat angles C4'-P-C4' energy: -56.444
flat angles P-C4'-P energy: -30.149
tors. eta vs tors. theta energy: -69.415
Dist. restrs. and SS energy: 8.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -1248.936873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.936873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.491037 (E_RNA)
where:
Base-Base interactions energy: -890.198
where: short stacking energy: -367.321
Base-Backbone interact. energy: -1.204
local terms energy: -359.089540
where:
bonds (distance) C4'-P energy: -64.952
bonds (distance) P-C4' energy: -70.086
flat angles C4'-P-C4' energy: -76.305
flat angles P-C4'-P energy: -52.544
tors. eta vs tors. theta energy: -95.202
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: 2, replica: 4
=====================================
Write number: 241
Temperature: 0.964286
Total energy: -1184.404410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.404410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.100648 (E_RNA)
where:
Base-Base interactions energy: -841.941
where: short stacking energy: -359.055
Base-Backbone interact. energy: -1.947
local terms energy: -343.212364
where:
bonds (distance) C4'-P energy: -52.180
bonds (distance) P-C4' energy: -58.020
flat angles C4'-P-C4' energy: -81.815
flat angles P-C4'-P energy: -52.464
tors. eta vs tors. theta energy: -98.733
Dist. restrs. and SS energy: 2.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 241
Temperature: 1.028571
Total energy: -1129.668708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.668708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.404341 (E_RNA)
where:
Base-Base interactions energy: -794.166
where: short stacking energy: -335.928
Base-Backbone interact. energy: 1.464
local terms energy: -338.701858
where:
bonds (distance) C4'-P energy: -61.897
bonds (distance) P-C4' energy: -60.721
flat angles C4'-P-C4' energy: -69.617
flat angles P-C4'-P energy: -48.703
tors. eta vs tors. theta energy: -97.765
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: 4, replica: 3
=====================================
Write number: 241
Temperature: 1.092857
Total energy: -1088.711643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.711643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.477774 (E_RNA)
where:
Base-Base interactions energy: -777.346
where: short stacking energy: -314.460
Base-Backbone interact. energy: 0.054
local terms energy: -316.185579
where:
bonds (distance) C4'-P energy: -60.432
bonds (distance) P-C4' energy: -56.153
flat angles C4'-P-C4' energy: -66.360
flat angles P-C4'-P energy: -50.213
tors. eta vs tors. theta energy: -83.028
Dist. restrs. and SS energy: 4.766 (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: 5
=====================================
Write number: 241
Temperature: 1.157143
Total energy: -1036.827568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.827568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.736040 (E_RNA)
where:
Base-Base interactions energy: -735.388
where: short stacking energy: -298.918
Base-Backbone interact. energy: 0.607
local terms energy: -305.955537
where:
bonds (distance) C4'-P energy: -58.384
bonds (distance) P-C4' energy: -54.319
flat angles C4'-P-C4' energy: -65.167
flat angles P-C4'-P energy: -51.269
tors. eta vs tors. theta energy: -76.816
Dist. restrs. and SS energy: 3.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 241
Temperature: 1.221429
Total energy: -909.068921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.068921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.595050 (E_RNA)
where:
Base-Base interactions energy: -664.201
where: short stacking energy: -269.846
Base-Backbone interact. energy: -1.418
local terms energy: -250.975926
where:
bonds (distance) C4'-P energy: -51.449
bonds (distance) P-C4' energy: -39.315
flat angles C4'-P-C4' energy: -56.062
flat angles P-C4'-P energy: -31.154
tors. eta vs tors. theta energy: -72.996
Dist. restrs. and SS energy: 7.526 (S_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: 241
Temperature: 1.285714
Total energy: -889.624646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -889.624646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.566480 (E_RNA)
where:
Base-Base interactions energy: -637.005
where: short stacking energy: -256.295
Base-Backbone interact. energy: -0.428
local terms energy: -263.133640
where:
bonds (distance) C4'-P energy: -56.021
bonds (distance) P-C4' energy: -54.730
flat angles C4'-P-C4' energy: -59.043
flat angles P-C4'-P energy: -28.832
tors. eta vs tors. theta energy: -64.507
Dist. restrs. and SS energy: 10.942 (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: 2
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -872.823914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -872.823914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.238237 (E_RNA)
where:
Base-Base interactions energy: -616.061
where: short stacking energy: -251.462
Base-Backbone interact. energy: 0.234
local terms energy: -265.167706
where:
bonds (distance) C4'-P energy: -56.683
bonds (distance) P-C4' energy: -53.589
flat angles C4'-P-C4' energy: -55.157
flat angles P-C4'-P energy: -36.947
tors. eta vs tors. theta energy: -62.791
Dist. restrs. and SS energy: 7.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -1253.191557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.191557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.794974 (E_RNA)
where:
Base-Base interactions energy: -893.189
where: short stacking energy: -358.470
Base-Backbone interact. energy: -1.471
local terms energy: -360.134248
where:
bonds (distance) C4'-P energy: -74.260
bonds (distance) P-C4' energy: -62.997
flat angles C4'-P-C4' energy: -66.913
flat angles P-C4'-P energy: -56.103
tors. eta vs tors. theta energy: -99.862
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: 2, replica: 4
=====================================
Write number: 242
Temperature: 0.964286
Total energy: -1205.026001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.026001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.103877 (E_RNA)
where:
Base-Base interactions energy: -843.663
where: short stacking energy: -350.102
Base-Backbone interact. energy: -2.315
local terms energy: -361.125553
where:
bonds (distance) C4'-P energy: -60.807
bonds (distance) P-C4' energy: -59.899
flat angles C4'-P-C4' energy: -80.675
flat angles P-C4'-P energy: -59.695
tors. eta vs tors. theta energy: -100.050
Dist. restrs. and SS energy: 2.078 (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: 1
=====================================
Write number: 242
Temperature: 1.028571
Total energy: -1129.854998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.854998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.060714 (E_RNA)
where:
Base-Base interactions energy: -782.065
where: short stacking energy: -327.372
Base-Backbone interact. energy: -0.422
local terms energy: -349.574335
where:
bonds (distance) C4'-P energy: -67.427
bonds (distance) P-C4' energy: -66.617
flat angles C4'-P-C4' energy: -76.707
flat angles P-C4'-P energy: -48.649
tors. eta vs tors. theta energy: -90.175
Dist. restrs. and SS energy: 2.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 242
Temperature: 1.092857
Total energy: -1076.491421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.491421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.422746 (E_RNA)
where:
Base-Base interactions energy: -762.109
where: short stacking energy: -299.324
Base-Backbone interact. energy: -0.935
local terms energy: -316.378444
where:
bonds (distance) C4'-P energy: -47.031
bonds (distance) P-C4' energy: -66.301
flat angles C4'-P-C4' energy: -72.909
flat angles P-C4'-P energy: -48.297
tors. eta vs tors. theta energy: -81.841
Dist. restrs. and SS energy: 2.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 242
Temperature: 1.157143
Total energy: -1031.600765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.600765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.488236 (E_RNA)
where:
Base-Base interactions energy: -719.104
where: short stacking energy: -294.706
Base-Backbone interact. energy: -0.025
local terms energy: -318.359087
where:
bonds (distance) C4'-P energy: -52.173
bonds (distance) P-C4' energy: -72.232
flat angles C4'-P-C4' energy: -68.720
flat angles P-C4'-P energy: -47.228
tors. eta vs tors. theta energy: -78.005
Dist. restrs. and SS energy: 5.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 242
Temperature: 1.221429
Total energy: -972.466157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.466157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.551839 (E_RNA)
where:
Base-Base interactions energy: -683.575
where: short stacking energy: -271.984
Base-Backbone interact. energy: 2.266
local terms energy: -297.242691
where:
bonds (distance) C4'-P energy: -50.966
bonds (distance) P-C4' energy: -70.537
flat angles C4'-P-C4' energy: -64.258
flat angles P-C4'-P energy: -42.165
tors. eta vs tors. theta energy: -69.316
Dist. restrs. and SS energy: 6.086 (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: 2
=====================================
Write number: 242
Temperature: 1.285714
Total energy: -890.740872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.740872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -897.765373 (E_RNA)
where:
Base-Base interactions energy: -628.669
where: short stacking energy: -250.996
Base-Backbone interact. energy: -0.922
local terms energy: -268.174633
where:
bonds (distance) C4'-P energy: -46.994
bonds (distance) P-C4' energy: -63.718
flat angles C4'-P-C4' energy: -56.056
flat angles P-C4'-P energy: -36.910
tors. eta vs tors. theta energy: -64.497
Dist. restrs. and SS energy: 7.025 (S_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: 242
Temperature: 1.350000
Total energy: -862.346921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.346921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.199254 (E_RNA)
where:
Base-Base interactions energy: -609.521
where: short stacking energy: -257.375
Base-Backbone interact. energy: -1.569
local terms energy: -259.109411
where:
bonds (distance) C4'-P energy: -42.322
bonds (distance) P-C4' energy: -57.276
flat angles C4'-P-C4' energy: -51.060
flat angles P-C4'-P energy: -40.294
tors. eta vs tors. theta energy: -68.157
Dist. restrs. and SS energy: 7.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -1238.341237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.341237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.576287 (E_RNA)
where:
Base-Base interactions energy: -888.861
where: short stacking energy: -371.124
Base-Backbone interact. energy: -1.358
local terms energy: -350.357115
where:
bonds (distance) C4'-P energy: -58.676
bonds (distance) P-C4' energy: -71.914
flat angles C4'-P-C4' energy: -66.635
flat angles P-C4'-P energy: -56.209
tors. eta vs tors. theta energy: -96.923
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: 2, replica: 4
=====================================
Write number: 243
Temperature: 0.964286
Total energy: -1186.637332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.637332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.931750 (E_RNA)
where:
Base-Base interactions energy: -829.677
where: short stacking energy: -335.289
Base-Backbone interact. energy: 0.018
local terms energy: -358.272978
where:
bonds (distance) C4'-P energy: -73.787
bonds (distance) P-C4' energy: -65.293
flat angles C4'-P-C4' energy: -77.328
flat angles P-C4'-P energy: -46.925
tors. eta vs tors. theta energy: -94.939
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: 1
=====================================
Write number: 243
Temperature: 1.028571
Total energy: -1130.186877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.186877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.220960 (E_RNA)
where:
Base-Base interactions energy: -788.455
where: short stacking energy: -330.775
Base-Backbone interact. energy: -0.311
local terms energy: -343.454851
where:
bonds (distance) C4'-P energy: -65.669
bonds (distance) P-C4' energy: -58.272
flat angles C4'-P-C4' energy: -77.604
flat angles P-C4'-P energy: -54.579
tors. eta vs tors. theta energy: -87.331
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 243
Temperature: 1.092857
Total energy: -1072.256283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.256283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.636497 (E_RNA)
where:
Base-Base interactions energy: -748.441
where: short stacking energy: -305.968
Base-Backbone interact. energy: 1.207
local terms energy: -328.402139
where:
bonds (distance) C4'-P energy: -61.868
bonds (distance) P-C4' energy: -64.597
flat angles C4'-P-C4' energy: -71.774
flat angles P-C4'-P energy: -48.003
tors. eta vs tors. theta energy: -82.161
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: 5, replica: 5
=====================================
Write number: 243
Temperature: 1.157143
Total energy: -1030.267300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.267300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.525554 (E_RNA)
where:
Base-Base interactions energy: -734.460
where: short stacking energy: -295.269
Base-Backbone interact. energy: 0.234
local terms energy: -303.299392
where:
bonds (distance) C4'-P energy: -58.159
bonds (distance) P-C4' energy: -60.073
flat angles C4'-P-C4' energy: -67.778
flat angles P-C4'-P energy: -37.139
tors. eta vs tors. theta energy: -80.151
Dist. restrs. and SS energy: 7.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 243
Temperature: 1.221429
Total energy: -959.054858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.054858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.806331 (E_RNA)
where:
Base-Base interactions energy: -664.381
where: short stacking energy: -272.273
Base-Backbone interact. energy: -0.116
local terms energy: -300.309261
where:
bonds (distance) C4'-P energy: -57.168
bonds (distance) P-C4' energy: -57.223
flat angles C4'-P-C4' energy: -67.310
flat angles P-C4'-P energy: -41.260
tors. eta vs tors. theta energy: -77.348
Dist. restrs. and SS energy: 5.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 243
Temperature: 1.285714
Total energy: -892.155081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -892.155081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.965861 (E_RNA)
where:
Base-Base interactions energy: -619.426
where: short stacking energy: -245.558
Base-Backbone interact. energy: 0.928
local terms energy: -281.467605
where:
bonds (distance) C4'-P energy: -50.486
bonds (distance) P-C4' energy: -60.842
flat angles C4'-P-C4' energy: -52.630
flat angles P-C4'-P energy: -43.486
tors. eta vs tors. theta energy: -74.023
Dist. restrs. and SS energy: 7.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -858.953002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.953002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.530459 (E_RNA)
where:
Base-Base interactions energy: -615.184
where: short stacking energy: -244.084
Base-Backbone interact. energy: -0.261
local terms energy: -254.086062
where:
bonds (distance) C4'-P energy: -58.899
bonds (distance) P-C4' energy: -45.408
flat angles C4'-P-C4' energy: -51.609
flat angles P-C4'-P energy: -36.770
tors. eta vs tors. theta energy: -61.399
Dist. restrs. and SS energy: 10.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -1240.710897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.710897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.977225 (E_RNA)
where:
Base-Base interactions energy: -877.790
where: short stacking energy: -369.428
Base-Backbone interact. energy: -1.891
local terms energy: -363.296819
where:
bonds (distance) C4'-P energy: -64.106
bonds (distance) P-C4' energy: -71.566
flat angles C4'-P-C4' energy: -69.957
flat angles P-C4'-P energy: -55.075
tors. eta vs tors. theta energy: -102.593
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: 2, replica: 4
=====================================
Write number: 244
Temperature: 0.964286
Total energy: -1180.700353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.700353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.536961 (E_RNA)
where:
Base-Base interactions energy: -839.935
where: short stacking energy: -338.472
Base-Backbone interact. energy: -1.454
local terms energy: -342.148277
where:
bonds (distance) C4'-P energy: -63.800
bonds (distance) P-C4' energy: -65.790
flat angles C4'-P-C4' energy: -71.954
flat angles P-C4'-P energy: -47.243
tors. eta vs tors. theta energy: -93.361
Dist. restrs. and SS energy: 2.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 244
Temperature: 1.028571
Total energy: -1147.171525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.171525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.240353 (E_RNA)
where:
Base-Base interactions energy: -801.673
where: short stacking energy: -329.503
Base-Backbone interact. energy: -0.469
local terms energy: -347.098168
where:
bonds (distance) C4'-P energy: -54.249
bonds (distance) P-C4' energy: -73.269
flat angles C4'-P-C4' energy: -76.107
flat angles P-C4'-P energy: -56.760
tors. eta vs tors. theta energy: -86.714
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: 3
=====================================
Write number: 244
Temperature: 1.092857
Total energy: -1041.532943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.532943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.021650 (E_RNA)
where:
Base-Base interactions energy: -740.736
where: short stacking energy: -299.517
Base-Backbone interact. energy: -0.579
local terms energy: -302.707345
where:
bonds (distance) C4'-P energy: -45.246
bonds (distance) P-C4' energy: -57.708
flat angles C4'-P-C4' energy: -71.297
flat angles P-C4'-P energy: -45.954
tors. eta vs tors. theta energy: -82.502
Dist. restrs. and SS energy: 2.489 (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: 5
=====================================
Write number: 244
Temperature: 1.157143
Total energy: -1040.787800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.787800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.821172 (E_RNA)
where:
Base-Base interactions energy: -727.240
where: short stacking energy: -318.056
Base-Backbone interact. energy: -0.289
local terms energy: -318.291377
where:
bonds (distance) C4'-P energy: -62.205
bonds (distance) P-C4' energy: -56.128
flat angles C4'-P-C4' energy: -68.487
flat angles P-C4'-P energy: -43.109
tors. eta vs tors. theta energy: -88.362
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: 6, replica: 6
=====================================
Write number: 244
Temperature: 1.221429
Total energy: -964.034538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.034538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -969.113869 (E_RNA)
where:
Base-Base interactions energy: -691.218
where: short stacking energy: -266.779
Base-Backbone interact. energy: 3.027
local terms energy: -280.922510
where:
bonds (distance) C4'-P energy: -60.775
bonds (distance) P-C4' energy: -54.434
flat angles C4'-P-C4' energy: -53.061
flat angles P-C4'-P energy: -43.128
tors. eta vs tors. theta energy: -69.524
Dist. restrs. and SS energy: 5.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 244
Temperature: 1.285714
Total energy: -879.984527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -879.984527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.125515 (E_RNA)
where:
Base-Base interactions energy: -610.804
where: short stacking energy: -247.506
Base-Backbone interact. energy: -1.309
local terms energy: -282.012776
where:
bonds (distance) C4'-P energy: -62.415
bonds (distance) P-C4' energy: -51.497
flat angles C4'-P-C4' energy: -67.301
flat angles P-C4'-P energy: -34.972
tors. eta vs tors. theta energy: -65.827
Dist. restrs. and SS energy: 14.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -890.376585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.376585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.408258 (E_RNA)
where:
Base-Base interactions energy: -636.770
where: short stacking energy: -266.644
Base-Backbone interact. energy: -0.514
local terms energy: -264.124314
where:
bonds (distance) C4'-P energy: -57.088
bonds (distance) P-C4' energy: -45.460
flat angles C4'-P-C4' energy: -49.970
flat angles P-C4'-P energy: -37.187
tors. eta vs tors. theta energy: -74.419
Dist. restrs. and SS energy: 11.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -1244.306356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.306356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.062493 (E_RNA)
where:
Base-Base interactions energy: -891.594
where: short stacking energy: -362.768
Base-Backbone interact. energy: -1.813
local terms energy: -352.655639
where:
bonds (distance) C4'-P energy: -70.325
bonds (distance) P-C4' energy: -66.280
flat angles C4'-P-C4' energy: -69.374
flat angles P-C4'-P energy: -48.437
tors. eta vs tors. theta energy: -98.239
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: 2, replica: 4
=====================================
Write number: 245
Temperature: 0.964286
Total energy: -1184.272558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.272558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.181768 (E_RNA)
where:
Base-Base interactions energy: -844.120
where: short stacking energy: -346.135
Base-Backbone interact. energy: 1.120
local terms energy: -343.181307
where:
bonds (distance) C4'-P energy: -63.762
bonds (distance) P-C4' energy: -66.811
flat angles C4'-P-C4' energy: -68.591
flat angles P-C4'-P energy: -49.785
tors. eta vs tors. theta energy: -94.231
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: 3, replica: 1
=====================================
Write number: 245
Temperature: 1.028571
Total energy: -1131.572681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.572681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.889960 (E_RNA)
where:
Base-Base interactions energy: -796.996
where: short stacking energy: -336.505
Base-Backbone interact. energy: -0.947
local terms energy: -335.946797
where:
bonds (distance) C4'-P energy: -55.438
bonds (distance) P-C4' energy: -69.572
flat angles C4'-P-C4' energy: -69.954
flat angles P-C4'-P energy: -45.660
tors. eta vs tors. theta energy: -95.322
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: 4, replica: 3
=====================================
Write number: 245
Temperature: 1.092857
Total energy: -1077.499141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.499141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.873562 (E_RNA)
where:
Base-Base interactions energy: -768.142
where: short stacking energy: -318.835
Base-Backbone interact. energy: 1.123
local terms energy: -313.854075
where:
bonds (distance) C4'-P energy: -45.043
bonds (distance) P-C4' energy: -63.932
flat angles C4'-P-C4' energy: -71.645
flat angles P-C4'-P energy: -49.657
tors. eta vs tors. theta energy: -83.576
Dist. restrs. and SS energy: 3.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 245
Temperature: 1.157143
Total energy: -1045.818748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.818748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.625375 (E_RNA)
where:
Base-Base interactions energy: -732.427
where: short stacking energy: -322.997
Base-Backbone interact. energy: -0.524
local terms energy: -318.673609
where:
bonds (distance) C4'-P energy: -55.952
bonds (distance) P-C4' energy: -58.191
flat angles C4'-P-C4' energy: -70.537
flat angles P-C4'-P energy: -45.078
tors. eta vs tors. theta energy: -88.915
Dist. restrs. and SS energy: 5.807 (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: 245
Temperature: 1.221429
Total energy: -977.776010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.776010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.799384 (E_RNA)
where:
Base-Base interactions energy: -701.637
where: short stacking energy: -279.288
Base-Backbone interact. energy: -0.927
local terms energy: -280.236014
where:
bonds (distance) C4'-P energy: -54.457
bonds (distance) P-C4' energy: -58.488
flat angles C4'-P-C4' energy: -57.338
flat angles P-C4'-P energy: -39.891
tors. eta vs tors. theta energy: -70.062
Dist. restrs. and SS energy: 5.023 (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: 8
=====================================
Write number: 245
Temperature: 1.285714
Total energy: -840.689962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.689962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.167154 (E_RNA)
where:
Base-Base interactions energy: -584.197
where: short stacking energy: -233.551
Base-Backbone interact. energy: -0.607
local terms energy: -269.363200
where:
bonds (distance) C4'-P energy: -54.685
bonds (distance) P-C4' energy: -67.587
flat angles C4'-P-C4' energy: -50.931
flat angles P-C4'-P energy: -35.204
tors. eta vs tors. theta energy: -60.955
Dist. restrs. and SS energy: 13.477 (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: 245
Temperature: 1.350000
Total energy: -865.609904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.609904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.296028 (E_RNA)
where:
Base-Base interactions energy: -606.524
where: short stacking energy: -230.056
Base-Backbone interact. energy: -0.121
local terms energy: -269.650633
where:
bonds (distance) C4'-P energy: -57.654
bonds (distance) P-C4' energy: -59.633
flat angles C4'-P-C4' energy: -61.878
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -66.715
Dist. restrs. and SS energy: 10.686 (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: 7
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -1240.736987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.736987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.523726 (E_RNA)
where:
Base-Base interactions energy: -891.594
where: short stacking energy: -371.713
Base-Backbone interact. energy: -1.631
local terms energy: -349.298142
where:
bonds (distance) C4'-P energy: -57.857
bonds (distance) P-C4' energy: -70.055
flat angles C4'-P-C4' energy: -69.914
flat angles P-C4'-P energy: -57.504
tors. eta vs tors. theta energy: -93.968
Dist. restrs. and SS energy: 1.787 (S_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: 246
Temperature: 0.964286
Total energy: -1159.541865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.541865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.673164 (E_RNA)
where:
Base-Base interactions energy: -820.294
where: short stacking energy: -331.756
Base-Backbone interact. energy: -0.432
local terms energy: -340.946831
where:
bonds (distance) C4'-P energy: -61.875
bonds (distance) P-C4' energy: -67.022
flat angles C4'-P-C4' energy: -76.291
flat angles P-C4'-P energy: -53.033
tors. eta vs tors. theta energy: -82.727
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: 3, replica: 3
=====================================
Write number: 246
Temperature: 1.028571
Total energy: -1108.567144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.567144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.953020 (E_RNA)
where:
Base-Base interactions energy: -773.364
where: short stacking energy: -316.070
Base-Backbone interact. energy: -2.026
local terms energy: -335.562846
where:
bonds (distance) C4'-P energy: -66.542
bonds (distance) P-C4' energy: -67.929
flat angles C4'-P-C4' energy: -71.328
flat angles P-C4'-P energy: -48.937
tors. eta vs tors. theta energy: -80.827
Dist. restrs. and SS energy: 2.386 (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: 1
=====================================
Write number: 246
Temperature: 1.092857
Total energy: -1086.732087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.732087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.311821 (E_RNA)
where:
Base-Base interactions energy: -763.591
where: short stacking energy: -318.162
Base-Backbone interact. energy: -0.864
local terms energy: -325.856865
where:
bonds (distance) C4'-P energy: -59.420
bonds (distance) P-C4' energy: -61.351
flat angles C4'-P-C4' energy: -68.246
flat angles P-C4'-P energy: -50.658
tors. eta vs tors. theta energy: -86.182
Dist. restrs. and SS energy: 3.580 (S_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: 246
Temperature: 1.157143
Total energy: -1052.710564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.710564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.206196 (E_RNA)
where:
Base-Base interactions energy: -736.243
where: short stacking energy: -304.851
Base-Backbone interact. energy: -0.794
local terms energy: -319.169305
where:
bonds (distance) C4'-P energy: -60.804
bonds (distance) P-C4' energy: -51.832
flat angles C4'-P-C4' energy: -71.018
flat angles P-C4'-P energy: -41.735
tors. eta vs tors. theta energy: -93.781
Dist. restrs. and SS energy: 3.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 246
Temperature: 1.221429
Total energy: -948.056001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.056001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.373677 (E_RNA)
where:
Base-Base interactions energy: -674.626
where: short stacking energy: -267.489
Base-Backbone interact. energy: -0.538
local terms energy: -282.974965
where:
bonds (distance) C4'-P energy: -50.872
bonds (distance) P-C4' energy: -46.838
flat angles C4'-P-C4' energy: -67.443
flat angles P-C4'-P energy: -50.326
tors. eta vs tors. theta energy: -67.495
Dist. restrs. and SS energy: 8.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 246
Temperature: 1.285714
Total energy: -925.584840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.584840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.936753 (E_RNA)
where:
Base-Base interactions energy: -676.907
where: short stacking energy: -274.296
Base-Backbone interact. energy: -1.440
local terms energy: -256.589212
where:
bonds (distance) C4'-P energy: -45.795
bonds (distance) P-C4' energy: -65.535
flat angles C4'-P-C4' energy: -50.250
flat angles P-C4'-P energy: -30.595
tors. eta vs tors. theta energy: -64.414
Dist. restrs. and SS energy: 9.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -817.830889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.830889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.543495 (E_RNA)
where:
Base-Base interactions energy: -607.851
where: short stacking energy: -241.495
Base-Backbone interact. energy: 0.743
local terms energy: -223.435273
where:
bonds (distance) C4'-P energy: -27.190
bonds (distance) P-C4' energy: -45.272
flat angles C4'-P-C4' energy: -54.270
flat angles P-C4'-P energy: -38.268
tors. eta vs tors. theta energy: -58.435
Dist. restrs. and SS energy: 12.713 (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: 7
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -1245.878341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.878341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.799687 (E_RNA)
where:
Base-Base interactions energy: -880.497
where: short stacking energy: -367.276
Base-Backbone interact. energy: -2.838
local terms energy: -364.463995
where:
bonds (distance) C4'-P energy: -68.557
bonds (distance) P-C4' energy: -62.839
flat angles C4'-P-C4' energy: -72.182
flat angles P-C4'-P energy: -62.034
tors. eta vs tors. theta energy: -98.852
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: 2, replica: 4
=====================================
Write number: 247
Temperature: 0.964286
Total energy: -1158.843554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.843554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.306326 (E_RNA)
where:
Base-Base interactions energy: -829.958
where: short stacking energy: -335.134
Base-Backbone interact. energy: -0.576
local terms energy: -329.772394
where:
bonds (distance) C4'-P energy: -59.934
bonds (distance) P-C4' energy: -72.534
flat angles C4'-P-C4' energy: -70.157
flat angles P-C4'-P energy: -48.626
tors. eta vs tors. theta energy: -78.521
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: 3
=====================================
Write number: 247
Temperature: 1.028571
Total energy: -1105.811147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.811147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.623556 (E_RNA)
where:
Base-Base interactions energy: -782.433
where: short stacking energy: -306.117
Base-Backbone interact. energy: -4.093
local terms energy: -322.097496
where:
bonds (distance) C4'-P energy: -62.368
bonds (distance) P-C4' energy: -72.319
flat angles C4'-P-C4' energy: -59.368
flat angles P-C4'-P energy: -42.488
tors. eta vs tors. theta energy: -85.555
Dist. restrs. and SS energy: 2.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 247
Temperature: 1.092857
Total energy: -1095.922432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.922432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.821656 (E_RNA)
where:
Base-Base interactions energy: -774.419
where: short stacking energy: -311.784
Base-Backbone interact. energy: -0.891
local terms energy: -322.512122
where:
bonds (distance) C4'-P energy: -59.343
bonds (distance) P-C4' energy: -63.054
flat angles C4'-P-C4' energy: -68.518
flat angles P-C4'-P energy: -49.651
tors. eta vs tors. theta energy: -81.946
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: 5, replica: 5
=====================================
Write number: 247
Temperature: 1.157143
Total energy: -1064.180910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.180910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1069.388384 (E_RNA)
where:
Base-Base interactions energy: -747.458
where: short stacking energy: -309.979
Base-Backbone interact. energy: -1.311
local terms energy: -320.619401
where:
bonds (distance) C4'-P energy: -65.385
bonds (distance) P-C4' energy: -61.843
flat angles C4'-P-C4' energy: -67.259
flat angles P-C4'-P energy: -39.987
tors. eta vs tors. theta energy: -86.145
Dist. restrs. and SS energy: 5.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 247
Temperature: 1.221429
Total energy: -958.686078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.686078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.393880 (E_RNA)
where:
Base-Base interactions energy: -680.480
where: short stacking energy: -256.166
Base-Backbone interact. energy: 0.552
local terms energy: -284.466164
where:
bonds (distance) C4'-P energy: -58.270
bonds (distance) P-C4' energy: -44.536
flat angles C4'-P-C4' energy: -63.324
flat angles P-C4'-P energy: -43.895
tors. eta vs tors. theta energy: -74.441
Dist. restrs. and SS energy: 5.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 247
Temperature: 1.285714
Total energy: -932.767920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.767920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.548355 (E_RNA)
where:
Base-Base interactions energy: -660.492
where: short stacking energy: -247.591
Base-Backbone interact. energy: 0.254
local terms energy: -275.310767
where:
bonds (distance) C4'-P energy: -64.511
bonds (distance) P-C4' energy: -38.777
flat angles C4'-P-C4' energy: -77.747
flat angles P-C4'-P energy: -36.924
tors. eta vs tors. theta energy: -57.352
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: 8, replica: 8
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -799.018515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.018515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.500279 (E_RNA)
where:
Base-Base interactions energy: -547.870
where: short stacking energy: -225.282
Base-Backbone interact. energy: -0.681
local terms energy: -265.948848
where:
bonds (distance) C4'-P energy: -55.757
bonds (distance) P-C4' energy: -59.334
flat angles C4'-P-C4' energy: -61.248
flat angles P-C4'-P energy: -33.530
tors. eta vs tors. theta energy: -56.081
Dist. restrs. and SS energy: 15.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -1230.427401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.427401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.021847 (E_RNA)
where:
Base-Base interactions energy: -873.153
where: short stacking energy: -358.424
Base-Backbone interact. energy: -2.466
local terms energy: -357.402991
where:
bonds (distance) C4'-P energy: -74.374
bonds (distance) P-C4' energy: -68.629
flat angles C4'-P-C4' energy: -69.191
flat angles P-C4'-P energy: -51.680
tors. eta vs tors. theta energy: -93.529
Dist. restrs. and SS energy: 2.594 (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: 4
=====================================
Write number: 248
Temperature: 0.964286
Total energy: -1157.217987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.217987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.404598 (E_RNA)
where:
Base-Base interactions energy: -816.489
where: short stacking energy: -320.051
Base-Backbone interact. energy: -2.161
local terms energy: -339.754368
where:
bonds (distance) C4'-P energy: -60.371
bonds (distance) P-C4' energy: -68.858
flat angles C4'-P-C4' energy: -72.222
flat angles P-C4'-P energy: -52.959
tors. eta vs tors. theta energy: -85.344
Dist. restrs. and SS energy: 1.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 248
Temperature: 1.028571
Total energy: -1076.228835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.228835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.202914 (E_RNA)
where:
Base-Base interactions energy: -750.205
where: short stacking energy: -288.952
Base-Backbone interact. energy: -1.087
local terms energy: -327.910603
where:
bonds (distance) C4'-P energy: -71.179
bonds (distance) P-C4' energy: -69.466
flat angles C4'-P-C4' energy: -73.563
flat angles P-C4'-P energy: -40.241
tors. eta vs tors. theta energy: -73.462
Dist. restrs. and SS energy: 2.974 (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: 1
=====================================
Write number: 248
Temperature: 1.092857
Total energy: -1090.264981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.264981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.200881 (E_RNA)
where:
Base-Base interactions energy: -777.314
where: short stacking energy: -320.771
Base-Backbone interact. energy: 0.629
local terms energy: -315.515318
where:
bonds (distance) C4'-P energy: -49.863
bonds (distance) P-C4' energy: -65.042
flat angles C4'-P-C4' energy: -68.700
flat angles P-C4'-P energy: -51.573
tors. eta vs tors. theta energy: -80.337
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: 5, replica: 5
=====================================
Write number: 248
Temperature: 1.157143
Total energy: -1028.051788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.051788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.019246 (E_RNA)
where:
Base-Base interactions energy: -718.517
where: short stacking energy: -297.862
Base-Backbone interact. energy: -0.355
local terms energy: -312.146906
where:
bonds (distance) C4'-P energy: -59.795
bonds (distance) P-C4' energy: -50.565
flat angles C4'-P-C4' energy: -74.509
flat angles P-C4'-P energy: -34.067
tors. eta vs tors. theta energy: -93.211
Dist. restrs. and SS energy: 2.967 (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: 2
=====================================
Write number: 248
Temperature: 1.221429
Total energy: -965.290109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.290109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.395005 (E_RNA)
where:
Base-Base interactions energy: -705.015
where: short stacking energy: -264.507
Base-Backbone interact. energy: 0.673
local terms energy: -267.052767
where:
bonds (distance) C4'-P energy: -44.151
bonds (distance) P-C4' energy: -49.012
flat angles C4'-P-C4' energy: -61.897
flat angles P-C4'-P energy: -39.228
tors. eta vs tors. theta energy: -72.764
Dist. restrs. and SS energy: 6.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 248
Temperature: 1.285714
Total energy: -954.236350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.236350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.953477 (E_RNA)
where:
Base-Base interactions energy: -701.651
where: short stacking energy: -273.846
Base-Backbone interact. energy: 0.533
local terms energy: -256.834859
where:
bonds (distance) C4'-P energy: -48.873
bonds (distance) P-C4' energy: -42.452
flat angles C4'-P-C4' energy: -58.613
flat angles P-C4'-P energy: -40.242
tors. eta vs tors. theta energy: -66.655
Dist. restrs. and SS energy: 3.717 (S_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: 248
Temperature: 1.350000
Total energy: -856.426568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.426568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.378627 (E_RNA)
where:
Base-Base interactions energy: -608.541
where: short stacking energy: -261.386
Base-Backbone interact. energy: 0.394
local terms energy: -262.231253
where:
bonds (distance) C4'-P energy: -61.434
bonds (distance) P-C4' energy: -51.921
flat angles C4'-P-C4' energy: -64.526
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -60.866
Dist. restrs. and SS energy: 13.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -1253.210555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.210555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.024176 (E_RNA)
where:
Base-Base interactions energy: -888.575
where: short stacking energy: -361.291
Base-Backbone interact. energy: -0.871
local terms energy: -366.341183
where:
bonds (distance) C4'-P energy: -68.722
bonds (distance) P-C4' energy: -63.128
flat angles C4'-P-C4' energy: -78.201
flat angles P-C4'-P energy: -56.754
tors. eta vs tors. theta energy: -99.537
Dist. restrs. and SS energy: 1.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 249
Temperature: 0.964286
Total energy: -1178.312986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.312986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.223673 (E_RNA)
where:
Base-Base interactions energy: -834.748
where: short stacking energy: -347.228
Base-Backbone interact. energy: -0.422
local terms energy: -345.053463
where:
bonds (distance) C4'-P energy: -61.407
bonds (distance) P-C4' energy: -62.670
flat angles C4'-P-C4' energy: -76.742
flat angles P-C4'-P energy: -50.295
tors. eta vs tors. theta energy: -93.939
Dist. restrs. and SS energy: 1.911 (S_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: 249
Temperature: 1.028571
Total energy: -1094.682280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.682280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.870990 (E_RNA)
where:
Base-Base interactions energy: -770.368
where: short stacking energy: -310.232
Base-Backbone interact. energy: -2.014
local terms energy: -325.488825
where:
bonds (distance) C4'-P energy: -67.263
bonds (distance) P-C4' energy: -66.292
flat angles C4'-P-C4' energy: -60.096
flat angles P-C4'-P energy: -48.096
tors. eta vs tors. theta energy: -83.742
Dist. restrs. and SS energy: 3.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 249
Temperature: 1.092857
Total energy: -1086.372393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.372393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.201646 (E_RNA)
where:
Base-Base interactions energy: -769.774
where: short stacking energy: -326.931
Base-Backbone interact. energy: -0.740
local terms energy: -318.687710
where:
bonds (distance) C4'-P energy: -49.298
bonds (distance) P-C4' energy: -62.017
flat angles C4'-P-C4' energy: -63.120
flat angles P-C4'-P energy: -48.110
tors. eta vs tors. theta energy: -96.143
Dist. restrs. and SS energy: 2.829 (S_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: 1.157143
Total energy: -1030.803276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.803276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.985501 (E_RNA)
where:
Base-Base interactions energy: -724.411
where: short stacking energy: -293.020
Base-Backbone interact. energy: -1.309
local terms energy: -310.265076
where:
bonds (distance) C4'-P energy: -56.932
bonds (distance) P-C4' energy: -50.871
flat angles C4'-P-C4' energy: -71.679
flat angles P-C4'-P energy: -50.542
tors. eta vs tors. theta energy: -80.240
Dist. restrs. and SS energy: 5.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 249
Temperature: 1.221429
Total energy: -964.836136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.836136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.115873 (E_RNA)
where:
Base-Base interactions energy: -676.460
where: short stacking energy: -259.839
Base-Backbone interact. energy: -0.343
local terms energy: -293.313455
where:
bonds (distance) C4'-P energy: -66.663
bonds (distance) P-C4' energy: -54.887
flat angles C4'-P-C4' energy: -66.796
flat angles P-C4'-P energy: -29.688
tors. eta vs tors. theta energy: -75.281
Dist. restrs. and SS energy: 5.280 (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: 6
=====================================
Write number: 249
Temperature: 1.285714
Total energy: -915.915274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -915.915274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.050320 (E_RNA)
where:
Base-Base interactions energy: -661.715
where: short stacking energy: -267.800
Base-Backbone interact. energy: 4.067
local terms energy: -262.402264
where:
bonds (distance) C4'-P energy: -52.018
bonds (distance) P-C4' energy: -60.956
flat angles C4'-P-C4' energy: -54.167
flat angles P-C4'-P energy: -32.409
tors. eta vs tors. theta energy: -62.852
Dist. restrs. and SS energy: 4.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -824.497805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.497805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.699003 (E_RNA)
where:
Base-Base interactions energy: -571.692
where: short stacking energy: -235.735
Base-Backbone interact. energy: 0.009
local terms energy: -264.016158
where:
bonds (distance) C4'-P energy: -57.454
bonds (distance) P-C4' energy: -60.257
flat angles C4'-P-C4' energy: -63.071
flat angles P-C4'-P energy: -41.729
tors. eta vs tors. theta energy: -41.505
Dist. restrs. and SS energy: 11.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -1248.168057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.168057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.549103 (E_RNA)
where:
Base-Base interactions energy: -884.708
where: short stacking energy: -354.148
Base-Backbone interact. energy: -1.591
local terms energy: -364.131434
where:
bonds (distance) C4'-P energy: -59.456
bonds (distance) P-C4' energy: -70.783
flat angles C4'-P-C4' energy: -75.638
flat angles P-C4'-P energy: -56.018
tors. eta vs tors. theta energy: -102.237
Dist. restrs. and SS energy: 1.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 250
Temperature: 0.964286
Total energy: -1181.643142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.643142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.213399 (E_RNA)
where:
Base-Base interactions energy: -848.521
where: short stacking energy: -362.801
Base-Backbone interact. energy: -1.719
local terms energy: -332.974138
where:
bonds (distance) C4'-P energy: -58.444
bonds (distance) P-C4' energy: -64.561
flat angles C4'-P-C4' energy: -67.286
flat angles P-C4'-P energy: -52.053
tors. eta vs tors. theta energy: -90.630
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: 3, replica: 1
=====================================
Write number: 250
Temperature: 1.028571
Total energy: -1103.225717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.225717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.525277 (E_RNA)
where:
Base-Base interactions energy: -782.673
where: short stacking energy: -317.276
Base-Backbone interact. energy: -1.148
local terms energy: -322.704243
where:
bonds (distance) C4'-P energy: -45.738
bonds (distance) P-C4' energy: -63.607
flat angles C4'-P-C4' energy: -69.428
flat angles P-C4'-P energy: -59.004
tors. eta vs tors. theta energy: -84.926
Dist. restrs. and SS energy: 3.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 250
Temperature: 1.092857
Total energy: -1073.459305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.459305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.213640 (E_RNA)
where:
Base-Base interactions energy: -772.106
where: short stacking energy: -318.284
Base-Backbone interact. energy: -0.202
local terms energy: -304.905594
where:
bonds (distance) C4'-P energy: -44.193
bonds (distance) P-C4' energy: -66.143
flat angles C4'-P-C4' energy: -56.390
flat angles P-C4'-P energy: -50.379
tors. eta vs tors. theta energy: -87.801
Dist. restrs. and SS energy: 3.754 (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: 5
=====================================
Write number: 250
Temperature: 1.157143
Total energy: -1049.871365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.871365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.622152 (E_RNA)
where:
Base-Base interactions energy: -734.847
where: short stacking energy: -322.917
Base-Backbone interact. energy: 0.895
local terms energy: -319.670550
where:
bonds (distance) C4'-P energy: -60.803
bonds (distance) P-C4' energy: -65.066
flat angles C4'-P-C4' energy: -74.312
flat angles P-C4'-P energy: -32.535
tors. eta vs tors. theta energy: -86.954
Dist. restrs. and SS energy: 3.751 (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: 2
=====================================
Write number: 250
Temperature: 1.221429
Total energy: -976.725999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.725999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.221591 (E_RNA)
where:
Base-Base interactions energy: -684.290
where: short stacking energy: -265.694
Base-Backbone interact. energy: -1.136
local terms energy: -294.795413
where:
bonds (distance) C4'-P energy: -57.120
bonds (distance) P-C4' energy: -56.394
flat angles C4'-P-C4' energy: -72.076
flat angles P-C4'-P energy: -41.432
tors. eta vs tors. theta energy: -67.773
Dist. restrs. and SS energy: 3.496 (S_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: 250
Temperature: 1.285714
Total energy: -954.649355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.649355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.111729 (E_RNA)
where:
Base-Base interactions energy: -695.396
where: short stacking energy: -291.644
Base-Backbone interact. energy: 1.255
local terms energy: -269.970455
where:
bonds (distance) C4'-P energy: -37.511
bonds (distance) P-C4' energy: -60.478
flat angles C4'-P-C4' energy: -58.383
flat angles P-C4'-P energy: -36.773
tors. eta vs tors. theta energy: -76.826
Dist. restrs. and SS energy: 9.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -786.390267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.390267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -799.745684 (E_RNA)
where:
Base-Base interactions energy: -567.757
where: short stacking energy: -232.751
Base-Backbone interact. energy: -1.324
local terms energy: -230.664725
where:
bonds (distance) C4'-P energy: -40.005
bonds (distance) P-C4' energy: -52.999
flat angles C4'-P-C4' energy: -53.364
flat angles P-C4'-P energy: -24.845
tors. eta vs tors. theta energy: -59.452
Dist. restrs. and SS energy: 13.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -1273.906130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.906130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.354438 (E_RNA)
where:
Base-Base interactions energy: -905.585
where: short stacking energy: -372.748
Base-Backbone interact. energy: -2.948
local terms energy: -367.574908
where:
bonds (distance) C4'-P energy: -66.188
bonds (distance) P-C4' energy: -59.466
flat angles C4'-P-C4' energy: -81.053
flat angles P-C4'-P energy: -55.391
tors. eta vs tors. theta energy: -105.477
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 251
Temperature: 0.964286
Total energy: -1186.600315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.600315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.785120 (E_RNA)
where:
Base-Base interactions energy: -847.791
where: short stacking energy: -361.441
Base-Backbone interact. energy: -0.631
local terms energy: -340.363160
where:
bonds (distance) C4'-P energy: -55.263
bonds (distance) P-C4' energy: -62.906
flat angles C4'-P-C4' energy: -77.952
flat angles P-C4'-P energy: -46.425
tors. eta vs tors. theta energy: -97.817
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 251
Temperature: 1.028571
Total energy: -1154.603432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.603432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.682540 (E_RNA)
where:
Base-Base interactions energy: -811.849
where: short stacking energy: -336.574
Base-Backbone interact. energy: -1.168
local terms energy: -342.665866
where:
bonds (distance) C4'-P energy: -65.609
bonds (distance) P-C4' energy: -70.009
flat angles C4'-P-C4' energy: -62.985
flat angles P-C4'-P energy: -55.024
tors. eta vs tors. theta energy: -89.038
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: 4, replica: 3
=====================================
Write number: 251
Temperature: 1.092857
Total energy: -1098.289981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.289981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.351687 (E_RNA)
where:
Base-Base interactions energy: -775.932
where: short stacking energy: -317.429
Base-Backbone interact. energy: -1.669
local terms energy: -322.750373
where:
bonds (distance) C4'-P energy: -71.920
bonds (distance) P-C4' energy: -63.748
flat angles C4'-P-C4' energy: -67.136
flat angles P-C4'-P energy: -35.911
tors. eta vs tors. theta energy: -84.035
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: 5, replica: 5
=====================================
Write number: 251
Temperature: 1.157143
Total energy: -1029.505541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.505541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.683952 (E_RNA)
where:
Base-Base interactions energy: -716.570
where: short stacking energy: -298.754
Base-Backbone interact. energy: -0.921
local terms energy: -315.192696
where:
bonds (distance) C4'-P energy: -52.420
bonds (distance) P-C4' energy: -59.431
flat angles C4'-P-C4' energy: -68.359
flat angles P-C4'-P energy: -49.711
tors. eta vs tors. theta energy: -85.272
Dist. restrs. and SS energy: 3.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 251
Temperature: 1.221429
Total energy: -988.300127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.300127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.848363 (E_RNA)
where:
Base-Base interactions energy: -694.365
where: short stacking energy: -291.344
Base-Backbone interact. energy: -0.662
local terms energy: -295.821083
where:
bonds (distance) C4'-P energy: -67.071
bonds (distance) P-C4' energy: -52.035
flat angles C4'-P-C4' energy: -67.696
flat angles P-C4'-P energy: -35.454
tors. eta vs tors. theta energy: -73.566
Dist. restrs. and SS energy: 2.548 (S_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: 1.285714
Total energy: -929.887896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.887896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.883285 (E_RNA)
where:
Base-Base interactions energy: -660.979
where: short stacking energy: -257.126
Base-Backbone interact. energy: -1.776
local terms energy: -271.128818
where:
bonds (distance) C4'-P energy: -57.396
bonds (distance) P-C4' energy: -48.210
flat angles C4'-P-C4' energy: -58.520
flat angles P-C4'-P energy: -45.068
tors. eta vs tors. theta energy: -61.935
Dist. restrs. and SS energy: 3.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -862.229056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.229056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.394705 (E_RNA)
where:
Base-Base interactions energy: -626.303
where: short stacking energy: -257.030
Base-Backbone interact. energy: 1.615
local terms energy: -253.706338
where:
bonds (distance) C4'-P energy: -55.573
bonds (distance) P-C4' energy: -41.937
flat angles C4'-P-C4' energy: -50.828
flat angles P-C4'-P energy: -37.862
tors. eta vs tors. theta energy: -67.505
Dist. restrs. and SS energy: 16.166 (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: 252
Temperature: 0.900000
Total energy: -1255.637732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.637732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.680600 (E_RNA)
where:
Base-Base interactions energy: -888.245
where: short stacking energy: -355.933
Base-Backbone interact. energy: -0.964
local terms energy: -368.471446
where:
bonds (distance) C4'-P energy: -64.566
bonds (distance) P-C4' energy: -68.258
flat angles C4'-P-C4' energy: -71.798
flat angles P-C4'-P energy: -60.686
tors. eta vs tors. theta energy: -103.164
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: 2, replica: 4
=====================================
Write number: 252
Temperature: 0.964286
Total energy: -1180.324513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.324513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.332357 (E_RNA)
where:
Base-Base interactions energy: -854.453
where: short stacking energy: -361.094
Base-Backbone interact. energy: -0.590
local terms energy: -327.289702
where:
bonds (distance) C4'-P energy: -55.930
bonds (distance) P-C4' energy: -52.197
flat angles C4'-P-C4' energy: -71.785
flat angles P-C4'-P energy: -48.818
tors. eta vs tors. theta energy: -98.560
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: 3, replica: 1
=====================================
Write number: 252
Temperature: 1.028571
Total energy: -1150.483847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.483847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.695406 (E_RNA)
where:
Base-Base interactions energy: -813.541
where: short stacking energy: -332.553
Base-Backbone interact. energy: -0.428
local terms energy: -338.726554
where:
bonds (distance) C4'-P energy: -53.912
bonds (distance) P-C4' energy: -67.075
flat angles C4'-P-C4' energy: -63.961
flat angles P-C4'-P energy: -56.219
tors. eta vs tors. theta energy: -97.560
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 252
Temperature: 1.092857
Total energy: -1082.358114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.358114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.672866 (E_RNA)
where:
Base-Base interactions energy: -765.355
where: short stacking energy: -302.338
Base-Backbone interact. energy: -0.360
local terms energy: -318.958118
where:
bonds (distance) C4'-P energy: -52.818
bonds (distance) P-C4' energy: -66.849
flat angles C4'-P-C4' energy: -77.742
flat angles P-C4'-P energy: -39.234
tors. eta vs tors. theta energy: -82.316
Dist. restrs. and SS energy: 2.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 252
Temperature: 1.157143
Total energy: -1040.492955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.492955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.889010 (E_RNA)
where:
Base-Base interactions energy: -736.253
where: short stacking energy: -302.736
Base-Backbone interact. energy: -3.807
local terms energy: -304.829233
where:
bonds (distance) C4'-P energy: -53.795
bonds (distance) P-C4' energy: -52.009
flat angles C4'-P-C4' energy: -71.966
flat angles P-C4'-P energy: -43.014
tors. eta vs tors. theta energy: -84.045
Dist. restrs. and SS energy: 4.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 252
Temperature: 1.221429
Total energy: -975.526822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.526822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.177429 (E_RNA)
where:
Base-Base interactions energy: -701.558
where: short stacking energy: -269.874
Base-Backbone interact. energy: 2.374
local terms energy: -280.993811
where:
bonds (distance) C4'-P energy: -53.350
bonds (distance) P-C4' energy: -58.119
flat angles C4'-P-C4' energy: -65.070
flat angles P-C4'-P energy: -36.444
tors. eta vs tors. theta energy: -68.011
Dist. restrs. and SS energy: 4.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 252
Temperature: 1.285714
Total energy: -905.305750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -905.305750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.805913 (E_RNA)
where:
Base-Base interactions energy: -632.182
where: short stacking energy: -253.383
Base-Backbone interact. energy: -3.748
local terms energy: -274.875893
where:
bonds (distance) C4'-P energy: -50.061
bonds (distance) P-C4' energy: -53.304
flat angles C4'-P-C4' energy: -63.807
flat angles P-C4'-P energy: -38.027
tors. eta vs tors. theta energy: -69.677
Dist. restrs. and SS energy: 5.500 (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: 8
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -850.553500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -850.553500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -858.561188 (E_RNA)
where:
Base-Base interactions energy: -624.958
where: short stacking energy: -245.487
Base-Backbone interact. energy: -0.203
local terms energy: -233.399508
where:
bonds (distance) C4'-P energy: -39.236
bonds (distance) P-C4' energy: -42.138
flat angles C4'-P-C4' energy: -54.722
flat angles P-C4'-P energy: -37.655
tors. eta vs tors. theta energy: -59.649
Dist. restrs. and SS energy: 8.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -1246.707432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.707432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.167623 (E_RNA)
where:
Base-Base interactions energy: -890.695
where: short stacking energy: -371.079
Base-Backbone interact. energy: -1.751
local terms energy: -356.134409
where:
bonds (distance) C4'-P energy: -62.407
bonds (distance) P-C4' energy: -75.721
flat angles C4'-P-C4' energy: -77.670
flat angles P-C4'-P energy: -37.662
tors. eta vs tors. theta energy: -102.675
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 253
Temperature: 0.964286
Total energy: -1189.477609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.477609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.654560 (E_RNA)
where:
Base-Base interactions energy: -851.781
where: short stacking energy: -355.071
Base-Backbone interact. energy: -1.068
local terms energy: -337.804981
where:
bonds (distance) C4'-P energy: -58.960
bonds (distance) P-C4' energy: -56.906
flat angles C4'-P-C4' energy: -74.459
flat angles P-C4'-P energy: -55.758
tors. eta vs tors. theta energy: -91.722
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: 3, replica: 1
=====================================
Write number: 253
Temperature: 1.028571
Total energy: -1143.670139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.670139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.906685 (E_RNA)
where:
Base-Base interactions energy: -809.106
where: short stacking energy: -320.434
Base-Backbone interact. energy: -0.682
local terms energy: -336.118458
where:
bonds (distance) C4'-P energy: -60.869
bonds (distance) P-C4' energy: -65.383
flat angles C4'-P-C4' energy: -72.687
flat angles P-C4'-P energy: -47.105
tors. eta vs tors. theta energy: -90.074
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 253
Temperature: 1.092857
Total energy: -1090.271815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.271815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.419626 (E_RNA)
where:
Base-Base interactions energy: -763.786
where: short stacking energy: -323.804
Base-Backbone interact. energy: -0.371
local terms energy: -330.262739
where:
bonds (distance) C4'-P energy: -65.222
bonds (distance) P-C4' energy: -65.709
flat angles C4'-P-C4' energy: -58.701
flat angles P-C4'-P energy: -48.416
tors. eta vs tors. theta energy: -92.214
Dist. restrs. and SS energy: 4.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 253
Temperature: 1.157143
Total energy: -1059.794485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.794485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.310828 (E_RNA)
where:
Base-Base interactions energy: -758.163
where: short stacking energy: -292.750
Base-Backbone interact. energy: -1.449
local terms energy: -302.699710
where:
bonds (distance) C4'-P energy: -58.124
bonds (distance) P-C4' energy: -55.946
flat angles C4'-P-C4' energy: -65.266
flat angles P-C4'-P energy: -45.371
tors. eta vs tors. theta energy: -77.993
Dist. restrs. and SS energy: 2.516 (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: 6
=====================================
Write number: 253
Temperature: 1.221429
Total energy: -961.521355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.521355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.949342 (E_RNA)
where:
Base-Base interactions energy: -681.571
where: short stacking energy: -269.717
Base-Backbone interact. energy: 1.797
local terms energy: -285.174915
where:
bonds (distance) C4'-P energy: -48.723
bonds (distance) P-C4' energy: -65.291
flat angles C4'-P-C4' energy: -57.940
flat angles P-C4'-P energy: -42.179
tors. eta vs tors. theta energy: -71.041
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: 7, replica: 2
=====================================
Write number: 253
Temperature: 1.285714
Total energy: -901.732955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.732955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -903.476394 (E_RNA)
where:
Base-Base interactions energy: -658.029
where: short stacking energy: -255.829
Base-Backbone interact. energy: 0.251
local terms energy: -245.698011
where:
bonds (distance) C4'-P energy: -39.970
bonds (distance) P-C4' energy: -55.223
flat angles C4'-P-C4' energy: -55.618
flat angles P-C4'-P energy: -24.060
tors. eta vs tors. theta energy: -70.827
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: 8
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -841.763297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.763297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.635795 (E_RNA)
where:
Base-Base interactions energy: -591.093
where: short stacking energy: -232.602
Base-Backbone interact. energy: -0.440
local terms energy: -258.102905
where:
bonds (distance) C4'-P energy: -58.307
bonds (distance) P-C4' energy: -60.083
flat angles C4'-P-C4' energy: -51.990
flat angles P-C4'-P energy: -25.113
tors. eta vs tors. theta energy: -62.609
Dist. restrs. and SS energy: 7.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -1275.677381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.677381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.416209 (E_RNA)
where:
Base-Base interactions energy: -913.425
where: short stacking energy: -380.036
Base-Backbone interact. energy: -0.830
local terms energy: -364.161157
where:
bonds (distance) C4'-P energy: -67.709
bonds (distance) P-C4' energy: -71.404
flat angles C4'-P-C4' energy: -65.264
flat angles P-C4'-P energy: -51.988
tors. eta vs tors. theta energy: -107.796
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: 2, replica: 4
=====================================
Write number: 254
Temperature: 0.964286
Total energy: -1207.404444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.404444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.546145 (E_RNA)
where:
Base-Base interactions energy: -847.427
where: short stacking energy: -355.611
Base-Backbone interact. energy: -0.530
local terms energy: -360.588857
where:
bonds (distance) C4'-P energy: -66.667
bonds (distance) P-C4' energy: -69.379
flat angles C4'-P-C4' energy: -80.844
flat angles P-C4'-P energy: -45.950
tors. eta vs tors. theta energy: -97.749
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: 3, replica: 1
=====================================
Write number: 254
Temperature: 1.028571
Total energy: -1130.690378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.690378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.058419 (E_RNA)
where:
Base-Base interactions energy: -808.194
where: short stacking energy: -345.572
Base-Backbone interact. energy: -1.261
local terms energy: -323.602990
where:
bonds (distance) C4'-P energy: -51.762
bonds (distance) P-C4' energy: -57.849
flat angles C4'-P-C4' energy: -63.270
flat angles P-C4'-P energy: -51.537
tors. eta vs tors. theta energy: -99.185
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: 4, replica: 5
=====================================
Write number: 254
Temperature: 1.092857
Total energy: -1080.378495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.378495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.917490 (E_RNA)
where:
Base-Base interactions energy: -749.233
where: short stacking energy: -327.766
Base-Backbone interact. energy: -1.307
local terms energy: -336.377809
where:
bonds (distance) C4'-P energy: -59.794
bonds (distance) P-C4' energy: -71.981
flat angles C4'-P-C4' energy: -69.757
flat angles P-C4'-P energy: -44.987
tors. eta vs tors. theta energy: -89.859
Dist. restrs. and SS energy: 6.539 (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: 3
=====================================
Write number: 254
Temperature: 1.157143
Total energy: -1062.487549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.487549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.329051 (E_RNA)
where:
Base-Base interactions energy: -746.390
where: short stacking energy: -297.506
Base-Backbone interact. energy: -0.471
local terms energy: -317.468202
where:
bonds (distance) C4'-P energy: -69.755
bonds (distance) P-C4' energy: -64.056
flat angles C4'-P-C4' energy: -63.074
flat angles P-C4'-P energy: -42.470
tors. eta vs tors. theta energy: -78.114
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: 254
Temperature: 1.221429
Total energy: -999.613897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.613897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.616971 (E_RNA)
where:
Base-Base interactions energy: -728.748
where: short stacking energy: -287.489
Base-Backbone interact. energy: -0.995
local terms energy: -272.873471
where:
bonds (distance) C4'-P energy: -46.571
bonds (distance) P-C4' energy: -58.173
flat angles C4'-P-C4' energy: -65.485
flat angles P-C4'-P energy: -32.582
tors. eta vs tors. theta energy: -70.062
Dist. restrs. and SS energy: 3.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 254
Temperature: 1.285714
Total energy: -919.651337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.651337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.547972 (E_RNA)
where:
Base-Base interactions energy: -653.489
where: short stacking energy: -261.819
Base-Backbone interact. energy: -0.775
local terms energy: -270.283640
where:
bonds (distance) C4'-P energy: -44.987
bonds (distance) P-C4' energy: -57.805
flat angles C4'-P-C4' energy: -60.345
flat angles P-C4'-P energy: -36.113
tors. eta vs tors. theta energy: -71.033
Dist. restrs. and SS energy: 4.897 (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: 8
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -842.862269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.862269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -850.961420 (E_RNA)
where:
Base-Base interactions energy: -592.055
where: short stacking energy: -233.214
Base-Backbone interact. energy: -0.063
local terms energy: -258.842826
where:
bonds (distance) C4'-P energy: -58.883
bonds (distance) P-C4' energy: -45.112
flat angles C4'-P-C4' energy: -49.257
flat angles P-C4'-P energy: -41.998
tors. eta vs tors. theta energy: -63.592
Dist. restrs. and SS energy: 8.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -1263.388488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.388488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.918023 (E_RNA)
where:
Base-Base interactions energy: -913.049
where: short stacking energy: -377.479
Base-Backbone interact. energy: -0.986
local terms energy: -351.883614
where:
bonds (distance) C4'-P energy: -63.353
bonds (distance) P-C4' energy: -71.410
flat angles C4'-P-C4' energy: -65.821
flat angles P-C4'-P energy: -46.584
tors. eta vs tors. theta energy: -104.717
Dist. restrs. and SS energy: 2.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 255
Temperature: 0.964286
Total energy: -1186.379071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.379071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.190907 (E_RNA)
where:
Base-Base interactions energy: -830.457
where: short stacking energy: -347.317
Base-Backbone interact. energy: -1.212
local terms energy: -356.522018
where:
bonds (distance) C4'-P energy: -67.835
bonds (distance) P-C4' energy: -63.448
flat angles C4'-P-C4' energy: -75.315
flat angles P-C4'-P energy: -50.149
tors. eta vs tors. theta energy: -99.774
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: 3, replica: 1
=====================================
Write number: 255
Temperature: 1.028571
Total energy: -1145.794812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.794812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.767316 (E_RNA)
where:
Base-Base interactions energy: -815.895
where: short stacking energy: -335.828
Base-Backbone interact. energy: -0.468
local terms energy: -331.404631
where:
bonds (distance) C4'-P energy: -61.862
bonds (distance) P-C4' energy: -49.600
flat angles C4'-P-C4' energy: -77.705
flat angles P-C4'-P energy: -54.029
tors. eta vs tors. theta energy: -88.208
Dist. restrs. and SS energy: 1.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 255
Temperature: 1.092857
Total energy: -1067.591761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.591761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.170041 (E_RNA)
where:
Base-Base interactions energy: -781.347
where: short stacking energy: -309.020
Base-Backbone interact. energy: -1.002
local terms energy: -287.820563
where:
bonds (distance) C4'-P energy: -52.160
bonds (distance) P-C4' energy: -56.916
flat angles C4'-P-C4' energy: -65.902
flat angles P-C4'-P energy: -37.595
tors. eta vs tors. theta energy: -75.247
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: 5, replica: 5
=====================================
Write number: 255
Temperature: 1.157143
Total energy: -1086.619244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.619244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.796626 (E_RNA)
where:
Base-Base interactions energy: -776.249
where: short stacking energy: -323.565
Base-Backbone interact. energy: -0.353
local terms energy: -312.194243
where:
bonds (distance) C4'-P energy: -56.234
bonds (distance) P-C4' energy: -63.559
flat angles C4'-P-C4' energy: -69.013
flat angles P-C4'-P energy: -39.536
tors. eta vs tors. theta energy: -83.853
Dist. restrs. and SS energy: 2.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 255
Temperature: 1.221429
Total energy: -1006.652485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.652485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.053225 (E_RNA)
where:
Base-Base interactions energy: -717.857
where: short stacking energy: -285.875
Base-Backbone interact. energy: 5.741
local terms energy: -302.938048
where:
bonds (distance) C4'-P energy: -66.713
bonds (distance) P-C4' energy: -59.649
flat angles C4'-P-C4' energy: -56.315
flat angles P-C4'-P energy: -43.426
tors. eta vs tors. theta energy: -76.835
Dist. restrs. and SS energy: 8.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 255
Temperature: 1.285714
Total energy: -924.443812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.443812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.769574 (E_RNA)
where:
Base-Base interactions energy: -677.203
where: short stacking energy: -254.120
Base-Backbone interact. energy: -1.375
local terms energy: -253.191014
where:
bonds (distance) C4'-P energy: -42.828
bonds (distance) P-C4' energy: -66.128
flat angles C4'-P-C4' energy: -55.636
flat angles P-C4'-P energy: -22.644
tors. eta vs tors. theta energy: -65.954
Dist. restrs. and SS energy: 7.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -830.761517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.761517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.069799 (E_RNA)
where:
Base-Base interactions energy: -593.369
where: short stacking energy: -235.170
Base-Backbone interact. energy: 0.185
local terms energy: -251.886114
where:
bonds (distance) C4'-P energy: -41.787
bonds (distance) P-C4' energy: -63.464
flat angles C4'-P-C4' energy: -46.990
flat angles P-C4'-P energy: -34.489
tors. eta vs tors. theta energy: -65.156
Dist. restrs. and SS energy: 14.308 (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: 256
Temperature: 0.900000
Total energy: -1258.952157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.952157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.583761 (E_RNA)
where:
Base-Base interactions energy: -896.473
where: short stacking energy: -368.108
Base-Backbone interact. energy: 0.204
local terms energy: -364.314485
where:
bonds (distance) C4'-P energy: -67.926
bonds (distance) P-C4' energy: -65.055
flat angles C4'-P-C4' energy: -67.552
flat angles P-C4'-P energy: -60.324
tors. eta vs tors. theta energy: -103.457
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: 2, replica: 4
=====================================
Write number: 256
Temperature: 0.964286
Total energy: -1184.669623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.669623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.307113 (E_RNA)
where:
Base-Base interactions energy: -838.919
where: short stacking energy: -343.803
Base-Backbone interact. energy: -0.655
local terms energy: -346.732771
where:
bonds (distance) C4'-P energy: -59.796
bonds (distance) P-C4' energy: -62.246
flat angles C4'-P-C4' energy: -70.393
flat angles P-C4'-P energy: -53.784
tors. eta vs tors. theta energy: -100.515
Dist. restrs. and SS energy: 1.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 256
Temperature: 1.028571
Total energy: -1128.002124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.002124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.513540 (E_RNA)
where:
Base-Base interactions energy: -786.545
where: short stacking energy: -332.724
Base-Backbone interact. energy: -0.240
local terms energy: -342.728119
where:
bonds (distance) C4'-P energy: -62.171
bonds (distance) P-C4' energy: -66.127
flat angles C4'-P-C4' energy: -69.699
flat angles P-C4'-P energy: -57.392
tors. eta vs tors. theta energy: -87.338
Dist. restrs. and SS energy: 1.511 (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: 3
=====================================
Write number: 256
Temperature: 1.092857
Total energy: -1077.500106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.500106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.893335 (E_RNA)
where:
Base-Base interactions energy: -758.497
where: short stacking energy: -317.808
Base-Backbone interact. energy: -0.396
local terms energy: -320.000059
where:
bonds (distance) C4'-P energy: -55.352
bonds (distance) P-C4' energy: -68.881
flat angles C4'-P-C4' energy: -73.269
flat angles P-C4'-P energy: -44.820
tors. eta vs tors. theta energy: -77.678
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: 5
=====================================
Write number: 256
Temperature: 1.157143
Total energy: -1062.689328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.689328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.947855 (E_RNA)
where:
Base-Base interactions energy: -759.217
where: short stacking energy: -304.922
Base-Backbone interact. energy: -0.933
local terms energy: -305.797654
where:
bonds (distance) C4'-P energy: -59.166
bonds (distance) P-C4' energy: -56.808
flat angles C4'-P-C4' energy: -62.756
flat angles P-C4'-P energy: -45.675
tors. eta vs tors. theta energy: -81.393
Dist. restrs. and SS energy: 3.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 256
Temperature: 1.221429
Total energy: -984.282334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.282334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.090145 (E_RNA)
where:
Base-Base interactions energy: -696.199
where: short stacking energy: -282.973
Base-Backbone interact. energy: -0.200
local terms energy: -291.691006
where:
bonds (distance) C4'-P energy: -48.339
bonds (distance) P-C4' energy: -66.727
flat angles C4'-P-C4' energy: -64.825
flat angles P-C4'-P energy: -42.058
tors. eta vs tors. theta energy: -69.742
Dist. restrs. and SS energy: 3.808 (S_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: 256
Temperature: 1.285714
Total energy: -970.998759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.998759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.228224 (E_RNA)
where:
Base-Base interactions energy: -693.841
where: short stacking energy: -283.179
Base-Backbone interact. energy: 1.809
local terms energy: -284.195716
where:
bonds (distance) C4'-P energy: -60.030
bonds (distance) P-C4' energy: -51.636
flat angles C4'-P-C4' energy: -68.512
flat angles P-C4'-P energy: -31.541
tors. eta vs tors. theta energy: -72.477
Dist. restrs. and SS energy: 5.229 (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: 8
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -867.754949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.754949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.228144 (E_RNA)
where:
Base-Base interactions energy: -624.664
where: short stacking energy: -254.332
Base-Backbone interact. energy: -0.093
local terms energy: -253.471751
where:
bonds (distance) C4'-P energy: -44.083
bonds (distance) P-C4' energy: -63.492
flat angles C4'-P-C4' energy: -47.528
flat angles P-C4'-P energy: -37.514
tors. eta vs tors. theta energy: -60.856
Dist. restrs. and SS energy: 10.473 (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: 257
Temperature: 0.900000
Total energy: -1264.262854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.262854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.894300 (E_RNA)
where:
Base-Base interactions energy: -902.074
where: short stacking energy: -380.143
Base-Backbone interact. energy: -2.282
local terms energy: -361.539043
where:
bonds (distance) C4'-P energy: -62.217
bonds (distance) P-C4' energy: -60.928
flat angles C4'-P-C4' energy: -77.540
flat angles P-C4'-P energy: -53.457
tors. eta vs tors. theta energy: -107.398
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: 2, replica: 4
=====================================
Write number: 257
Temperature: 0.964286
Total energy: -1194.143153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.143153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.383751 (E_RNA)
where:
Base-Base interactions energy: -855.494
where: short stacking energy: -350.352
Base-Backbone interact. energy: -0.718
local terms energy: -340.172045
where:
bonds (distance) C4'-P energy: -58.865
bonds (distance) P-C4' energy: -58.992
flat angles C4'-P-C4' energy: -79.767
flat angles P-C4'-P energy: -45.563
tors. eta vs tors. theta energy: -96.985
Dist. restrs. and SS energy: 2.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 257
Temperature: 1.028571
Total energy: -1122.419284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.419284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.183500 (E_RNA)
where:
Base-Base interactions energy: -790.506
where: short stacking energy: -313.559
Base-Backbone interact. energy: -0.839
local terms energy: -332.838982
where:
bonds (distance) C4'-P energy: -60.828
bonds (distance) P-C4' energy: -67.587
flat angles C4'-P-C4' energy: -67.970
flat angles P-C4'-P energy: -49.445
tors. eta vs tors. theta energy: -87.009
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: 4, replica: 3
=====================================
Write number: 257
Temperature: 1.092857
Total energy: -1074.427689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.427689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.916564 (E_RNA)
where:
Base-Base interactions energy: -765.972
where: short stacking energy: -294.070
Base-Backbone interact. energy: -1.964
local terms energy: -307.980128
where:
bonds (distance) C4'-P energy: -62.923
bonds (distance) P-C4' energy: -60.621
flat angles C4'-P-C4' energy: -64.759
flat angles P-C4'-P energy: -42.807
tors. eta vs tors. theta energy: -76.870
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: 5
=====================================
Write number: 257
Temperature: 1.157143
Total energy: -1044.540907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.540907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.426697 (E_RNA)
where:
Base-Base interactions energy: -751.530
where: short stacking energy: -300.788
Base-Backbone interact. energy: -0.791
local terms energy: -296.106362
where:
bonds (distance) C4'-P energy: -60.976
bonds (distance) P-C4' energy: -53.787
flat angles C4'-P-C4' energy: -62.993
flat angles P-C4'-P energy: -49.861
tors. eta vs tors. theta energy: -68.491
Dist. restrs. and SS energy: 3.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 257
Temperature: 1.221429
Total energy: -981.263904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.263904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.905673 (E_RNA)
where:
Base-Base interactions energy: -717.764
where: short stacking energy: -286.500
Base-Backbone interact. energy: 1.554
local terms energy: -269.694970
where:
bonds (distance) C4'-P energy: -44.969
bonds (distance) P-C4' energy: -45.848
flat angles C4'-P-C4' energy: -67.277
flat angles P-C4'-P energy: -41.312
tors. eta vs tors. theta energy: -70.289
Dist. restrs. and SS energy: 4.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 257
Temperature: 1.285714
Total energy: -961.149721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.149721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.920177 (E_RNA)
where:
Base-Base interactions energy: -690.616
where: short stacking energy: -268.667
Base-Backbone interact. energy: -2.521
local terms energy: -275.782840
where:
bonds (distance) C4'-P energy: -46.674
bonds (distance) P-C4' energy: -68.914
flat angles C4'-P-C4' energy: -57.679
flat angles P-C4'-P energy: -33.890
tors. eta vs tors. theta energy: -68.625
Dist. restrs. and SS energy: 7.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -833.827013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -833.827013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.801024 (E_RNA)
where:
Base-Base interactions energy: -603.097
where: short stacking energy: -238.960
Base-Backbone interact. energy: -0.395
local terms energy: -244.309789
where:
bonds (distance) C4'-P energy: -46.836
bonds (distance) P-C4' energy: -46.169
flat angles C4'-P-C4' energy: -54.507
flat angles P-C4'-P energy: -34.543
tors. eta vs tors. theta energy: -62.254
Dist. restrs. and SS energy: 13.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -1270.928549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.928549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.491588 (E_RNA)
where:
Base-Base interactions energy: -897.548
where: short stacking energy: -369.770
Base-Backbone interact. energy: -1.615
local terms energy: -373.329241
where:
bonds (distance) C4'-P energy: -69.189
bonds (distance) P-C4' energy: -76.506
flat angles C4'-P-C4' energy: -70.643
flat angles P-C4'-P energy: -51.503
tors. eta vs tors. theta energy: -105.488
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: 2, replica: 4
=====================================
Write number: 258
Temperature: 0.964286
Total energy: -1183.622041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.622041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.936178 (E_RNA)
where:
Base-Base interactions energy: -836.185
where: short stacking energy: -355.977
Base-Backbone interact. energy: -0.913
local terms energy: -349.838425
where:
bonds (distance) C4'-P energy: -63.321
bonds (distance) P-C4' energy: -65.970
flat angles C4'-P-C4' energy: -70.013
flat angles P-C4'-P energy: -51.571
tors. eta vs tors. theta energy: -98.964
Dist. restrs. and SS energy: 3.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 258
Temperature: 1.028571
Total energy: -1133.649898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.649898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.010326 (E_RNA)
where:
Base-Base interactions energy: -794.791
where: short stacking energy: -329.717
Base-Backbone interact. energy: -1.121
local terms energy: -339.097561
where:
bonds (distance) C4'-P energy: -61.643
bonds (distance) P-C4' energy: -61.925
flat angles C4'-P-C4' energy: -67.360
flat angles P-C4'-P energy: -55.727
tors. eta vs tors. theta energy: -92.443
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: 4, replica: 3
=====================================
Write number: 258
Temperature: 1.092857
Total energy: -1090.658987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.658987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.770224 (E_RNA)
where:
Base-Base interactions energy: -781.537
where: short stacking energy: -313.994
Base-Backbone interact. energy: -0.429
local terms energy: -310.803824
where:
bonds (distance) C4'-P energy: -51.462
bonds (distance) P-C4' energy: -65.533
flat angles C4'-P-C4' energy: -71.253
flat angles P-C4'-P energy: -36.734
tors. eta vs tors. theta energy: -85.822
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 258
Temperature: 1.157143
Total energy: -1098.908684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.908684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.390908 (E_RNA)
where:
Base-Base interactions energy: -769.937
where: short stacking energy: -316.979
Base-Backbone interact. energy: -0.434
local terms energy: -332.019861
where:
bonds (distance) C4'-P energy: -52.640
bonds (distance) P-C4' energy: -59.424
flat angles C4'-P-C4' energy: -75.996
flat angles P-C4'-P energy: -55.574
tors. eta vs tors. theta energy: -88.386
Dist. restrs. and SS energy: 3.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 258
Temperature: 1.221429
Total energy: -960.895685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.895685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.190606 (E_RNA)
where:
Base-Base interactions energy: -678.684
where: short stacking energy: -270.361
Base-Backbone interact. energy: -0.968
local terms energy: -286.538910
where:
bonds (distance) C4'-P energy: -47.154
bonds (distance) P-C4' energy: -67.802
flat angles C4'-P-C4' energy: -70.254
flat angles P-C4'-P energy: -37.887
tors. eta vs tors. theta energy: -63.443
Dist. restrs. and SS energy: 5.295 (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: 258
Temperature: 1.285714
Total energy: -917.172257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.172257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.118009 (E_RNA)
where:
Base-Base interactions energy: -666.654
where: short stacking energy: -258.882
Base-Backbone interact. energy: 0.546
local terms energy: -263.009765
where:
bonds (distance) C4'-P energy: -59.446
bonds (distance) P-C4' energy: -50.071
flat angles C4'-P-C4' energy: -45.385
flat angles P-C4'-P energy: -38.721
tors. eta vs tors. theta energy: -69.386
Dist. restrs. and SS energy: 11.946 (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: 8
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -839.108271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.108271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.988823 (E_RNA)
where:
Base-Base interactions energy: -589.274
where: short stacking energy: -216.996
Base-Backbone interact. energy: -1.355
local terms energy: -255.360690
where:
bonds (distance) C4'-P energy: -43.170
bonds (distance) P-C4' energy: -66.950
flat angles C4'-P-C4' energy: -63.099
flat angles P-C4'-P energy: -31.978
tors. eta vs tors. theta energy: -50.164
Dist. restrs. and SS energy: 6.881 (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: 7
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -1277.382152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.382152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.933295 (E_RNA)
where:
Base-Base interactions energy: -918.544
where: short stacking energy: -388.831
Base-Backbone interact. energy: -1.143
local terms energy: -359.246152
where:
bonds (distance) C4'-P energy: -64.700
bonds (distance) P-C4' energy: -65.718
flat angles C4'-P-C4' energy: -74.234
flat angles P-C4'-P energy: -49.738
tors. eta vs tors. theta energy: -104.857
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: 2, replica: 4
=====================================
Write number: 259
Temperature: 0.964286
Total energy: -1194.935495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.935495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.830760 (E_RNA)
where:
Base-Base interactions energy: -846.438
where: short stacking energy: -343.874
Base-Backbone interact. energy: -1.234
local terms energy: -350.158601
where:
bonds (distance) C4'-P energy: -62.575
bonds (distance) P-C4' energy: -67.669
flat angles C4'-P-C4' energy: -70.307
flat angles P-C4'-P energy: -48.716
tors. eta vs tors. theta energy: -100.892
Dist. restrs. and SS energy: 2.895 (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: 1
=====================================
Write number: 259
Temperature: 1.028571
Total energy: -1120.933222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.933222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.018028 (E_RNA)
where:
Base-Base interactions energy: -787.460
where: short stacking energy: -327.092
Base-Backbone interact. energy: 0.102
local terms energy: -337.659648
where:
bonds (distance) C4'-P energy: -61.355
bonds (distance) P-C4' energy: -61.444
flat angles C4'-P-C4' energy: -76.147
flat angles P-C4'-P energy: -53.316
tors. eta vs tors. theta energy: -85.398
Dist. restrs. and SS energy: 4.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 259
Temperature: 1.092857
Total energy: -1107.247493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.247493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.819157 (E_RNA)
where:
Base-Base interactions energy: -773.736
where: short stacking energy: -304.352
Base-Backbone interact. energy: -1.720
local terms energy: -333.363063
where:
bonds (distance) C4'-P energy: -64.177
bonds (distance) P-C4' energy: -56.802
flat angles C4'-P-C4' energy: -66.543
flat angles P-C4'-P energy: -52.250
tors. eta vs tors. theta energy: -93.591
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: 5, replica: 3
=====================================
Write number: 259
Temperature: 1.157143
Total energy: -1058.149637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.149637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.039470 (E_RNA)
where:
Base-Base interactions energy: -756.928
where: short stacking energy: -308.149
Base-Backbone interact. energy: -0.032
local terms energy: -303.080117
where:
bonds (distance) C4'-P energy: -59.380
bonds (distance) P-C4' energy: -64.332
flat angles C4'-P-C4' energy: -65.710
flat angles P-C4'-P energy: -32.184
tors. eta vs tors. theta energy: -81.474
Dist. restrs. and SS energy: 1.890 (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: 259
Temperature: 1.221429
Total energy: -975.588554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -975.588554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.954518 (E_RNA)
where:
Base-Base interactions energy: -689.760
where: short stacking energy: -287.615
Base-Backbone interact. energy: 2.183
local terms energy: -291.377396
where:
bonds (distance) C4'-P energy: -44.961
bonds (distance) P-C4' energy: -61.705
flat angles C4'-P-C4' energy: -62.158
flat angles P-C4'-P energy: -43.589
tors. eta vs tors. theta energy: -78.964
Dist. restrs. and SS energy: 3.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 259
Temperature: 1.285714
Total energy: -950.792081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.792081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.505630 (E_RNA)
where:
Base-Base interactions energy: -685.890
where: short stacking energy: -256.841
Base-Backbone interact. energy: -1.170
local terms energy: -268.446536
where:
bonds (distance) C4'-P energy: -57.969
bonds (distance) P-C4' energy: -46.773
flat angles C4'-P-C4' energy: -61.803
flat angles P-C4'-P energy: -40.224
tors. eta vs tors. theta energy: -61.679
Dist. restrs. and SS energy: 4.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -834.490311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.490311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.592149 (E_RNA)
where:
Base-Base interactions energy: -580.084
where: short stacking energy: -227.246
Base-Backbone interact. energy: -0.131
local terms energy: -265.377591
where:
bonds (distance) C4'-P energy: -57.854
bonds (distance) P-C4' energy: -56.452
flat angles C4'-P-C4' energy: -57.658
flat angles P-C4'-P energy: -38.243
tors. eta vs tors. theta energy: -55.170
Dist. restrs. and SS energy: 11.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -1263.885131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.885131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.165352 (E_RNA)
where:
Base-Base interactions energy: -892.916
where: short stacking energy: -374.116
Base-Backbone interact. energy: -1.248
local terms energy: -371.000963
where:
bonds (distance) C4'-P energy: -60.754
bonds (distance) P-C4' energy: -73.266
flat angles C4'-P-C4' energy: -77.775
flat angles P-C4'-P energy: -53.462
tors. eta vs tors. theta energy: -105.744
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: 2, replica: 4
=====================================
Write number: 260
Temperature: 0.964286
Total energy: -1193.068058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.068058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.843236 (E_RNA)
where:
Base-Base interactions energy: -834.096
where: short stacking energy: -352.920
Base-Backbone interact. energy: -0.722
local terms energy: -360.026144
where:
bonds (distance) C4'-P energy: -67.511
bonds (distance) P-C4' energy: -66.452
flat angles C4'-P-C4' energy: -75.676
flat angles P-C4'-P energy: -54.727
tors. eta vs tors. theta energy: -95.661
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: 3, replica: 5
=====================================
Write number: 260
Temperature: 1.028571
Total energy: -1124.222564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.222564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.500774 (E_RNA)
where:
Base-Base interactions energy: -796.053
where: short stacking energy: -336.795
Base-Backbone interact. energy: -1.092
local terms energy: -332.355999
where:
bonds (distance) C4'-P energy: -61.516
bonds (distance) P-C4' energy: -61.941
flat angles C4'-P-C4' energy: -69.957
flat angles P-C4'-P energy: -48.809
tors. eta vs tors. theta energy: -90.134
Dist. restrs. and SS energy: 5.278 (S_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: 1.092857
Total energy: -1098.728236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.728236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.312467 (E_RNA)
where:
Base-Base interactions energy: -777.356
where: short stacking energy: -320.666
Base-Backbone interact. energy: -1.041
local terms energy: -326.133008
where:
bonds (distance) C4'-P energy: -58.283
bonds (distance) P-C4' energy: -55.802
flat angles C4'-P-C4' energy: -69.374
flat angles P-C4'-P energy: -55.038
tors. eta vs tors. theta energy: -87.637
Dist. restrs. and SS energy: 2.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.218 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 260
Temperature: 1.157143
Total energy: -1052.278100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.278100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.698192 (E_RNA)
where:
Base-Base interactions energy: -740.436
where: short stacking energy: -287.559
Base-Backbone interact. energy: -0.184
local terms energy: -314.078117
where:
bonds (distance) C4'-P energy: -68.745
bonds (distance) P-C4' energy: -59.548
flat angles C4'-P-C4' energy: -70.087
flat angles P-C4'-P energy: -37.465
tors. eta vs tors. theta energy: -78.234
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: 6, replica: 6
=====================================
Write number: 260
Temperature: 1.221429
Total energy: -978.070007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -978.070007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.995100 (E_RNA)
where:
Base-Base interactions energy: -701.712
where: short stacking energy: -282.395
Base-Backbone interact. energy: 2.176
local terms energy: -281.458720
where:
bonds (distance) C4'-P energy: -53.085
bonds (distance) P-C4' energy: -63.440
flat angles C4'-P-C4' energy: -63.275
flat angles P-C4'-P energy: -38.595
tors. eta vs tors. theta energy: -63.064
Dist. restrs. and SS energy: 2.925 (S_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: 260
Temperature: 1.285714
Total energy: -923.038488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.038488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.091172 (E_RNA)
where:
Base-Base interactions energy: -679.954
where: short stacking energy: -264.143
Base-Backbone interact. energy: 7.952
local terms energy: -259.089420
where:
bonds (distance) C4'-P energy: -49.220
bonds (distance) P-C4' energy: -43.624
flat angles C4'-P-C4' energy: -61.180
flat angles P-C4'-P energy: -47.843
tors. eta vs tors. theta energy: -57.223
Dist. restrs. and SS energy: 8.053 (S_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: 260
Temperature: 1.350000
Total energy: -824.531727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.531727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.285500 (E_RNA)
where:
Base-Base interactions energy: -582.887
where: short stacking energy: -226.435
Base-Backbone interact. energy: 0.090
local terms energy: -252.488662
where:
bonds (distance) C4'-P energy: -46.619
bonds (distance) P-C4' energy: -59.365
flat angles C4'-P-C4' energy: -64.797
flat angles P-C4'-P energy: -33.545
tors. eta vs tors. theta energy: -48.162
Dist. restrs. and SS energy: 10.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -1237.657013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.657013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.189226 (E_RNA)
where:
Base-Base interactions energy: -877.170
where: short stacking energy: -364.259
Base-Backbone interact. energy: 1.312
local terms energy: -363.330992
where:
bonds (distance) C4'-P energy: -67.856
bonds (distance) P-C4' energy: -64.249
flat angles C4'-P-C4' energy: -71.472
flat angles P-C4'-P energy: -54.050
tors. eta vs tors. theta energy: -105.704
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: 2, replica: 4
=====================================
Write number: 261
Temperature: 0.964286
Total energy: -1203.994588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.994588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.430293 (E_RNA)
where:
Base-Base interactions energy: -859.988
where: short stacking energy: -366.857
Base-Backbone interact. energy: -0.778
local terms energy: -344.664023
where:
bonds (distance) C4'-P energy: -56.891
bonds (distance) P-C4' energy: -67.201
flat angles C4'-P-C4' energy: -75.077
flat angles P-C4'-P energy: -49.258
tors. eta vs tors. theta energy: -96.237
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 261
Temperature: 1.028571
Total energy: -1157.065277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.065277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.967157 (E_RNA)
where:
Base-Base interactions energy: -798.530
where: short stacking energy: -339.616
Base-Backbone interact. energy: -0.812
local terms energy: -359.624957
where:
bonds (distance) C4'-P energy: -71.484
bonds (distance) P-C4' energy: -70.545
flat angles C4'-P-C4' energy: -71.349
flat angles P-C4'-P energy: -53.554
tors. eta vs tors. theta energy: -92.692
Dist. restrs. and SS energy: 1.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 261
Temperature: 1.092857
Total energy: -1080.383727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.383727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.009982 (E_RNA)
where:
Base-Base interactions energy: -759.191
where: short stacking energy: -302.744
Base-Backbone interact. energy: -0.225
local terms energy: -323.593711
where:
bonds (distance) C4'-P energy: -53.827
bonds (distance) P-C4' energy: -64.477
flat angles C4'-P-C4' energy: -72.251
flat angles P-C4'-P energy: -50.341
tors. eta vs tors. theta energy: -82.698
Dist. restrs. and SS energy: 2.626 (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: 3
=====================================
Write number: 261
Temperature: 1.157143
Total energy: -1025.782769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.782769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.989627 (E_RNA)
where:
Base-Base interactions energy: -724.826
where: short stacking energy: -272.084
Base-Backbone interact. energy: -0.787
local terms energy: -303.375889
where:
bonds (distance) C4'-P energy: -53.944
bonds (distance) P-C4' energy: -60.315
flat angles C4'-P-C4' energy: -72.007
flat angles P-C4'-P energy: -43.198
tors. eta vs tors. theta energy: -73.912
Dist. restrs. and SS energy: 3.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 261
Temperature: 1.221429
Total energy: -977.182928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.182928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.440326 (E_RNA)
where:
Base-Base interactions energy: -711.068
where: short stacking energy: -288.452
Base-Backbone interact. energy: 0.219
local terms energy: -271.590586
where:
bonds (distance) C4'-P energy: -51.913
bonds (distance) P-C4' energy: -60.802
flat angles C4'-P-C4' energy: -53.076
flat angles P-C4'-P energy: -36.485
tors. eta vs tors. theta energy: -69.315
Dist. restrs. and SS energy: 5.257 (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: 261
Temperature: 1.285714
Total energy: -941.950131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.950131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.253509 (E_RNA)
where:
Base-Base interactions energy: -673.480
where: short stacking energy: -256.973
Base-Backbone interact. energy: -1.107
local terms energy: -276.665981
where:
bonds (distance) C4'-P energy: -39.244
bonds (distance) P-C4' energy: -59.268
flat angles C4'-P-C4' energy: -54.710
flat angles P-C4'-P energy: -47.183
tors. eta vs tors. theta energy: -76.261
Dist. restrs. and SS energy: 9.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -829.767438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.767438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.469596 (E_RNA)
where:
Base-Base interactions energy: -604.778
where: short stacking energy: -221.836
Base-Backbone interact. energy: -2.019
local terms energy: -230.672523
where:
bonds (distance) C4'-P energy: -44.325
bonds (distance) P-C4' energy: -53.282
flat angles C4'-P-C4' energy: -51.718
flat angles P-C4'-P energy: -26.280
tors. eta vs tors. theta energy: -55.067
Dist. restrs. and SS energy: 7.702 (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: 7
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -1260.265067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.265067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.991628 (E_RNA)
where:
Base-Base interactions energy: -889.418
where: short stacking energy: -370.568
Base-Backbone interact. energy: -1.415
local terms energy: -372.158343
where:
bonds (distance) C4'-P energy: -68.934
bonds (distance) P-C4' energy: -63.828
flat angles C4'-P-C4' energy: -69.262
flat angles P-C4'-P energy: -60.258
tors. eta vs tors. theta energy: -109.877
Dist. restrs. and SS energy: 2.727 (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: 4
=====================================
Write number: 262
Temperature: 0.964286
Total energy: -1195.066966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.066966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.796297 (E_RNA)
where:
Base-Base interactions energy: -839.780
where: short stacking energy: -358.701
Base-Backbone interact. energy: -2.445
local terms energy: -356.571643
where:
bonds (distance) C4'-P energy: -75.303
bonds (distance) P-C4' energy: -73.698
flat angles C4'-P-C4' energy: -65.702
flat angles P-C4'-P energy: -46.945
tors. eta vs tors. theta energy: -94.924
Dist. restrs. and SS energy: 3.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 262
Temperature: 1.028571
Total energy: -1158.700121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.700121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.623494 (E_RNA)
where:
Base-Base interactions energy: -803.736
where: short stacking energy: -337.346
Base-Backbone interact. energy: -0.516
local terms energy: -356.371681
where:
bonds (distance) C4'-P energy: -73.325
bonds (distance) P-C4' energy: -65.503
flat angles C4'-P-C4' energy: -68.391
flat angles P-C4'-P energy: -56.326
tors. eta vs tors. theta energy: -92.826
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 262
Temperature: 1.092857
Total energy: -1066.422363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.422363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.602319 (E_RNA)
where:
Base-Base interactions energy: -758.008
where: short stacking energy: -318.786
Base-Backbone interact. energy: -0.632
local terms energy: -311.962388
where:
bonds (distance) C4'-P energy: -50.976
bonds (distance) P-C4' energy: -64.901
flat angles C4'-P-C4' energy: -65.607
flat angles P-C4'-P energy: -47.072
tors. eta vs tors. theta energy: -83.407
Dist. restrs. and SS energy: 4.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 262
Temperature: 1.157143
Total energy: -1021.536779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.536779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.908448 (E_RNA)
where:
Base-Base interactions energy: -719.333
where: short stacking energy: -290.468
Base-Backbone interact. energy: -1.498
local terms energy: -302.076804
where:
bonds (distance) C4'-P energy: -59.868
bonds (distance) P-C4' energy: -62.202
flat angles C4'-P-C4' energy: -56.814
flat angles P-C4'-P energy: -54.090
tors. eta vs tors. theta energy: -69.103
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: 6, replica: 3
=====================================
Write number: 262
Temperature: 1.221429
Total energy: -970.653133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -970.653133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.564470 (E_RNA)
where:
Base-Base interactions energy: -685.573
where: short stacking energy: -266.931
Base-Backbone interact. energy: -1.465
local terms energy: -289.525966
where:
bonds (distance) C4'-P energy: -58.035
bonds (distance) P-C4' energy: -53.927
flat angles C4'-P-C4' energy: -61.343
flat angles P-C4'-P energy: -50.011
tors. eta vs tors. theta energy: -66.211
Dist. restrs. and SS energy: 5.911 (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: 2
=====================================
Write number: 262
Temperature: 1.285714
Total energy: -962.633995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.633995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.872402 (E_RNA)
where:
Base-Base interactions energy: -704.427
where: short stacking energy: -271.155
Base-Backbone interact. energy: -1.245
local terms energy: -263.200744
where:
bonds (distance) C4'-P energy: -60.314
bonds (distance) P-C4' energy: -45.490
flat angles C4'-P-C4' energy: -56.843
flat angles P-C4'-P energy: -30.940
tors. eta vs tors. theta energy: -69.614
Dist. restrs. and SS energy: 6.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -811.903524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.903524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.125973 (E_RNA)
where:
Base-Base interactions energy: -585.650
where: short stacking energy: -228.506
Base-Backbone interact. energy: 1.118
local terms energy: -236.594081
where:
bonds (distance) C4'-P energy: -52.155
bonds (distance) P-C4' energy: -49.549
flat angles C4'-P-C4' energy: -46.876
flat angles P-C4'-P energy: -35.588
tors. eta vs tors. theta energy: -52.426
Dist. restrs. and SS energy: 9.222 (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: 263
Temperature: 0.900000
Total energy: -1279.752609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.752609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.739105 (E_RNA)
where:
Base-Base interactions energy: -920.666
where: short stacking energy: -379.402
Base-Backbone interact. energy: -1.761
local terms energy: -359.311934
where:
bonds (distance) C4'-P energy: -61.385
bonds (distance) P-C4' energy: -64.097
flat angles C4'-P-C4' energy: -76.617
flat angles P-C4'-P energy: -49.210
tors. eta vs tors. theta energy: -108.004
Dist. restrs. and SS energy: 1.986 (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: 4
=====================================
Write number: 263
Temperature: 0.964286
Total energy: -1178.511621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.511621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.856119 (E_RNA)
where:
Base-Base interactions energy: -849.273
where: short stacking energy: -345.032
Base-Backbone interact. energy: -1.913
local terms energy: -328.670248
where:
bonds (distance) C4'-P energy: -61.121
bonds (distance) P-C4' energy: -63.112
flat angles C4'-P-C4' energy: -67.018
flat angles P-C4'-P energy: -53.075
tors. eta vs tors. theta energy: -84.345
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: 3, replica: 5
=====================================
Write number: 263
Temperature: 1.028571
Total energy: -1147.613475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.613475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.825488 (E_RNA)
where:
Base-Base interactions energy: -798.825
where: short stacking energy: -334.717
Base-Backbone interact. energy: -1.038
local terms energy: -348.962098
where:
bonds (distance) C4'-P energy: -53.750
bonds (distance) P-C4' energy: -73.637
flat angles C4'-P-C4' energy: -78.160
flat angles P-C4'-P energy: -55.058
tors. eta vs tors. theta energy: -88.357
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: 4, replica: 1
=====================================
Write number: 263
Temperature: 1.092857
Total energy: -1057.505441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.505441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.562390 (E_RNA)
where:
Base-Base interactions energy: -757.441
where: short stacking energy: -290.303
Base-Backbone interact. energy: 0.569
local terms energy: -302.690636
where:
bonds (distance) C4'-P energy: -62.495
bonds (distance) P-C4' energy: -62.876
flat angles C4'-P-C4' energy: -55.966
flat angles P-C4'-P energy: -40.805
tors. eta vs tors. theta energy: -80.548
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: 5, replica: 6
=====================================
Write number: 263
Temperature: 1.157143
Total energy: -1007.519113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1007.519113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.931269 (E_RNA)
where:
Base-Base interactions energy: -716.956
where: short stacking energy: -289.749
Base-Backbone interact. energy: 2.188
local terms energy: -295.163254
where:
bonds (distance) C4'-P energy: -56.037
bonds (distance) P-C4' energy: -55.222
flat angles C4'-P-C4' energy: -62.779
flat angles P-C4'-P energy: -42.770
tors. eta vs tors. theta energy: -78.354
Dist. restrs. and SS energy: 2.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 263
Temperature: 1.221429
Total energy: -987.209418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.209418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.585897 (E_RNA)
where:
Base-Base interactions energy: -726.503
where: short stacking energy: -285.403
Base-Backbone interact. energy: 0.941
local terms energy: -264.024268
where:
bonds (distance) C4'-P energy: -55.483
bonds (distance) P-C4' energy: -36.237
flat angles C4'-P-C4' energy: -61.577
flat angles P-C4'-P energy: -39.565
tors. eta vs tors. theta energy: -71.162
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: 7, replica: 2
=====================================
Write number: 263
Temperature: 1.285714
Total energy: -939.088605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.088605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.383557 (E_RNA)
where:
Base-Base interactions energy: -677.316
where: short stacking energy: -256.692
Base-Backbone interact. energy: 0.642
local terms energy: -273.709434
where:
bonds (distance) C4'-P energy: -49.290
bonds (distance) P-C4' energy: -62.922
flat angles C4'-P-C4' energy: -60.803
flat angles P-C4'-P energy: -34.311
tors. eta vs tors. theta energy: -66.383
Dist. restrs. and SS energy: 11.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -804.626376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.626376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.806006 (E_RNA)
where:
Base-Base interactions energy: -593.904
where: short stacking energy: -238.308
Base-Backbone interact. energy: -1.771
local terms energy: -223.130527
where:
bonds (distance) C4'-P energy: -56.442
bonds (distance) P-C4' energy: -49.791
flat angles C4'-P-C4' energy: -43.687
flat angles P-C4'-P energy: -23.163
tors. eta vs tors. theta energy: -50.049
Dist. restrs. and SS energy: 14.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -1268.359548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.359548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.878000 (E_RNA)
where:
Base-Base interactions energy: -894.442
where: short stacking energy: -372.351
Base-Backbone interact. energy: -1.119
local terms energy: -374.317528
where:
bonds (distance) C4'-P energy: -53.211
bonds (distance) P-C4' energy: -67.909
flat angles C4'-P-C4' energy: -79.198
flat angles P-C4'-P energy: -64.100
tors. eta vs tors. theta energy: -109.899
Dist. restrs. and SS energy: 1.518 (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: 4
=====================================
Write number: 264
Temperature: 0.964286
Total energy: -1162.380505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.380505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.502626 (E_RNA)
where:
Base-Base interactions energy: -834.033
where: short stacking energy: -327.048
Base-Backbone interact. energy: -0.596
local terms energy: -329.873292
where:
bonds (distance) C4'-P energy: -65.089
bonds (distance) P-C4' energy: -61.162
flat angles C4'-P-C4' energy: -73.880
flat angles P-C4'-P energy: -41.011
tors. eta vs tors. theta energy: -88.731
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: 3, replica: 5
=====================================
Write number: 264
Temperature: 1.028571
Total energy: -1138.531558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.531558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.866063 (E_RNA)
where:
Base-Base interactions energy: -803.299
where: short stacking energy: -330.223
Base-Backbone interact. energy: -1.186
local terms energy: -336.380849
where:
bonds (distance) C4'-P energy: -65.837
bonds (distance) P-C4' energy: -66.343
flat angles C4'-P-C4' energy: -63.500
flat angles P-C4'-P energy: -49.065
tors. eta vs tors. theta energy: -91.635
Dist. restrs. and SS energy: 2.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 264
Temperature: 1.092857
Total energy: -1078.382932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.382932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.901421 (E_RNA)
where:
Base-Base interactions energy: -777.049
where: short stacking energy: -312.108
Base-Backbone interact. energy: -1.840
local terms energy: -302.012701
where:
bonds (distance) C4'-P energy: -41.393
bonds (distance) P-C4' energy: -64.270
flat angles C4'-P-C4' energy: -65.955
flat angles P-C4'-P energy: -48.831
tors. eta vs tors. theta energy: -81.564
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: 5, replica: 6
=====================================
Write number: 264
Temperature: 1.157143
Total energy: -984.133462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.133462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.268040 (E_RNA)
where:
Base-Base interactions energy: -721.875
where: short stacking energy: -295.565
Base-Backbone interact. energy: -0.172
local terms energy: -266.220951
where:
bonds (distance) C4'-P energy: -45.323
bonds (distance) P-C4' energy: -45.664
flat angles C4'-P-C4' energy: -56.895
flat angles P-C4'-P energy: -38.472
tors. eta vs tors. theta energy: -79.868
Dist. restrs. and SS energy: 4.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 264
Temperature: 1.221429
Total energy: -989.624962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.624962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.917746 (E_RNA)
where:
Base-Base interactions energy: -711.213
where: short stacking energy: -282.655
Base-Backbone interact. energy: -1.508
local terms energy: -280.196325
where:
bonds (distance) C4'-P energy: -50.272
bonds (distance) P-C4' energy: -52.261
flat angles C4'-P-C4' energy: -59.603
flat angles P-C4'-P energy: -49.050
tors. eta vs tors. theta energy: -69.011
Dist. restrs. and SS energy: 3.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 264
Temperature: 1.285714
Total energy: -983.133317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.133317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.120755 (E_RNA)
where:
Base-Base interactions energy: -687.090
where: short stacking energy: -259.785
Base-Backbone interact. energy: -0.336
local terms energy: -310.694606
where:
bonds (distance) C4'-P energy: -57.029
bonds (distance) P-C4' energy: -56.956
flat angles C4'-P-C4' energy: -65.830
flat angles P-C4'-P energy: -45.633
tors. eta vs tors. theta energy: -85.247
Dist. restrs. and SS energy: 14.987 (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: 8
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -810.044010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.044010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.121692 (E_RNA)
where:
Base-Base interactions energy: -580.081
where: short stacking energy: -237.290
Base-Backbone interact. energy: -3.809
local terms energy: -246.231804
where:
bonds (distance) C4'-P energy: -49.271
bonds (distance) P-C4' energy: -59.084
flat angles C4'-P-C4' energy: -56.570
flat angles P-C4'-P energy: -31.265
tors. eta vs tors. theta energy: -50.042
Dist. restrs. and SS energy: 20.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -1247.088019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.088019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.731845 (E_RNA)
where:
Base-Base interactions energy: -891.107
where: short stacking energy: -372.324
Base-Backbone interact. energy: -2.249
local terms energy: -355.375700
where:
bonds (distance) C4'-P energy: -63.507
bonds (distance) P-C4' energy: -67.486
flat angles C4'-P-C4' energy: -74.010
flat angles P-C4'-P energy: -40.330
tors. eta vs tors. theta energy: -110.043
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: 2, replica: 5
=====================================
Write number: 265
Temperature: 0.964286
Total energy: -1169.438230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.438230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.763399 (E_RNA)
where:
Base-Base interactions energy: -809.342
where: short stacking energy: -348.840
Base-Backbone interact. energy: -0.334
local terms energy: -362.088209
where:
bonds (distance) C4'-P energy: -69.169
bonds (distance) P-C4' energy: -67.149
flat angles C4'-P-C4' energy: -72.889
flat angles P-C4'-P energy: -62.598
tors. eta vs tors. theta energy: -90.284
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: 3, replica: 4
=====================================
Write number: 265
Temperature: 1.028571
Total energy: -1147.664283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.664283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.338884 (E_RNA)
where:
Base-Base interactions energy: -820.700
where: short stacking energy: -321.635
Base-Backbone interact. energy: -1.056
local terms energy: -327.583093
where:
bonds (distance) C4'-P energy: -58.609
bonds (distance) P-C4' energy: -70.298
flat angles C4'-P-C4' energy: -68.342
flat angles P-C4'-P energy: -44.797
tors. eta vs tors. theta energy: -85.536
Dist. restrs. and SS energy: 1.675 (S_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: 265
Temperature: 1.092857
Total energy: -1098.343018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.343018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.820992 (E_RNA)
where:
Base-Base interactions energy: -782.642
where: short stacking energy: -310.314
Base-Backbone interact. energy: -0.696
local terms energy: -316.483069
where:
bonds (distance) C4'-P energy: -53.498
bonds (distance) P-C4' energy: -62.097
flat angles C4'-P-C4' energy: -63.960
flat angles P-C4'-P energy: -42.155
tors. eta vs tors. theta energy: -94.773
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: 6
=====================================
Write number: 265
Temperature: 1.157143
Total energy: -993.930587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.930587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.352959 (E_RNA)
where:
Base-Base interactions energy: -700.978
where: short stacking energy: -276.764
Base-Backbone interact. energy: 1.307
local terms energy: -298.681766
where:
bonds (distance) C4'-P energy: -57.506
bonds (distance) P-C4' energy: -52.760
flat angles C4'-P-C4' energy: -65.561
flat angles P-C4'-P energy: -46.988
tors. eta vs tors. theta energy: -75.867
Dist. restrs. and SS energy: 4.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 265
Temperature: 1.221429
Total energy: -1008.354324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.354324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.623233 (E_RNA)
where:
Base-Base interactions energy: -732.523
where: short stacking energy: -278.760
Base-Backbone interact. energy: -0.929
local terms energy: -280.170831
where:
bonds (distance) C4'-P energy: -51.550
bonds (distance) P-C4' energy: -59.848
flat angles C4'-P-C4' energy: -59.163
flat angles P-C4'-P energy: -41.623
tors. eta vs tors. theta energy: -67.987
Dist. restrs. and SS energy: 5.269 (S_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: 1.285714
Total energy: -968.237007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.237007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.668568 (E_RNA)
where:
Base-Base interactions energy: -704.575
where: short stacking energy: -274.156
Base-Backbone interact. energy: 2.495
local terms energy: -279.588243
where:
bonds (distance) C4'-P energy: -46.716
bonds (distance) P-C4' energy: -57.257
flat angles C4'-P-C4' energy: -66.515
flat angles P-C4'-P energy: -29.926
tors. eta vs tors. theta energy: -79.173
Dist. restrs. and SS energy: 13.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -823.570434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.570434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.511024 (E_RNA)
where:
Base-Base interactions energy: -570.771
where: short stacking energy: -221.323
Base-Backbone interact. energy: -0.590
local terms energy: -258.149346
where:
bonds (distance) C4'-P energy: -39.028
bonds (distance) P-C4' energy: -63.217
flat angles C4'-P-C4' energy: -61.588
flat angles P-C4'-P energy: -31.962
tors. eta vs tors. theta energy: -62.353
Dist. restrs. and SS energy: 5.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -1276.415844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.415844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.281017 (E_RNA)
where:
Base-Base interactions energy: -893.910
where: short stacking energy: -372.194
Base-Backbone interact. energy: -0.418
local terms energy: -384.060528
where:
bonds (distance) C4'-P energy: -70.654
bonds (distance) P-C4' energy: -69.548
flat angles C4'-P-C4' energy: -75.631
flat angles P-C4'-P energy: -55.828
tors. eta vs tors. theta energy: -112.399
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 266
Temperature: 0.964286
Total energy: -1148.336132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.336132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.900828 (E_RNA)
where:
Base-Base interactions energy: -812.995
where: short stacking energy: -347.747
Base-Backbone interact. energy: -0.599
local terms energy: -336.306913
where:
bonds (distance) C4'-P energy: -58.483
bonds (distance) P-C4' energy: -62.057
flat angles C4'-P-C4' energy: -75.895
flat angles P-C4'-P energy: -50.442
tors. eta vs tors. theta energy: -89.430
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: 1
=====================================
Write number: 266
Temperature: 1.028571
Total energy: -1134.076119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.076119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.875643 (E_RNA)
where:
Base-Base interactions energy: -820.406
where: short stacking energy: -335.550
Base-Backbone interact. energy: 3.882
local terms energy: -319.350890
where:
bonds (distance) C4'-P energy: -54.836
bonds (distance) P-C4' energy: -61.780
flat angles C4'-P-C4' energy: -69.478
flat angles P-C4'-P energy: -46.586
tors. eta vs tors. theta energy: -86.672
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: 4, replica: 4
=====================================
Write number: 266
Temperature: 1.092857
Total energy: -1111.410678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.410678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.899365 (E_RNA)
where:
Base-Base interactions energy: -793.514
where: short stacking energy: -337.239
Base-Backbone interact. energy: 0.430
local terms energy: -320.815558
where:
bonds (distance) C4'-P energy: -48.161
bonds (distance) P-C4' energy: -67.867
flat angles C4'-P-C4' energy: -65.045
flat angles P-C4'-P energy: -47.462
tors. eta vs tors. theta energy: -92.281
Dist. restrs. and SS energy: 2.489 (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: 3
=====================================
Write number: 266
Temperature: 1.157143
Total energy: -1080.729251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.729251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.873096 (E_RNA)
where:
Base-Base interactions energy: -759.348
where: short stacking energy: -292.938
Base-Backbone interact. energy: -0.709
local terms energy: -323.815561
where:
bonds (distance) C4'-P energy: -61.747
bonds (distance) P-C4' energy: -70.651
flat angles C4'-P-C4' energy: -68.964
flat angles P-C4'-P energy: -46.744
tors. eta vs tors. theta energy: -75.710
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: 6, replica: 6
=====================================
Write number: 266
Temperature: 1.221429
Total energy: -995.886793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.886793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.694619 (E_RNA)
where:
Base-Base interactions energy: -721.836
where: short stacking energy: -294.619
Base-Backbone interact. energy: 4.024
local terms energy: -281.882001
where:
bonds (distance) C4'-P energy: -48.385
bonds (distance) P-C4' energy: -52.965
flat angles C4'-P-C4' energy: -68.276
flat angles P-C4'-P energy: -40.262
tors. eta vs tors. theta energy: -71.994
Dist. restrs. and SS energy: 3.808 (S_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: 266
Temperature: 1.285714
Total energy: -952.197033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.197033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.046685 (E_RNA)
where:
Base-Base interactions energy: -680.212
where: short stacking energy: -269.842
Base-Backbone interact. energy: -0.031
local terms energy: -281.804518
where:
bonds (distance) C4'-P energy: -61.214
bonds (distance) P-C4' energy: -70.688
flat angles C4'-P-C4' energy: -44.226
flat angles P-C4'-P energy: -32.523
tors. eta vs tors. theta energy: -73.152
Dist. restrs. and SS energy: 9.850 (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: 8
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -790.963218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.963218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.583652 (E_RNA)
where:
Base-Base interactions energy: -586.542
where: short stacking energy: -224.204
Base-Backbone interact. energy: 5.520
local terms energy: -225.562441
where:
bonds (distance) C4'-P energy: -51.524
bonds (distance) P-C4' energy: -43.460
flat angles C4'-P-C4' energy: -51.714
flat angles P-C4'-P energy: -21.251
tors. eta vs tors. theta energy: -57.614
Dist. restrs. and SS energy: 15.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -1278.449515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.449515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.842890 (E_RNA)
where:
Base-Base interactions energy: -917.821
where: short stacking energy: -378.854
Base-Backbone interact. energy: -2.829
local terms energy: -359.535606
where:
bonds (distance) C4'-P energy: -62.990
bonds (distance) P-C4' energy: -59.561
flat angles C4'-P-C4' energy: -74.994
flat angles P-C4'-P energy: -54.124
tors. eta vs tors. theta energy: -107.866
Dist. restrs. and SS energy: 1.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 267
Temperature: 0.964286
Total energy: -1158.359738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.359738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.751117 (E_RNA)
where:
Base-Base interactions energy: -820.624
where: short stacking energy: -346.291
Base-Backbone interact. energy: -0.691
local terms energy: -339.436587
where:
bonds (distance) C4'-P energy: -65.791
bonds (distance) P-C4' energy: -51.863
flat angles C4'-P-C4' energy: -71.909
flat angles P-C4'-P energy: -57.410
tors. eta vs tors. theta energy: -92.464
Dist. restrs. and SS energy: 2.391 (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: 1
=====================================
Write number: 267
Temperature: 1.028571
Total energy: -1138.900661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.900661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.916662 (E_RNA)
where:
Base-Base interactions energy: -822.462
where: short stacking energy: -329.936
Base-Backbone interact. energy: 0.255
local terms energy: -318.708879
where:
bonds (distance) C4'-P energy: -55.661
bonds (distance) P-C4' energy: -59.552
flat angles C4'-P-C4' energy: -70.285
flat angles P-C4'-P energy: -41.273
tors. eta vs tors. theta energy: -91.937
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: 4, replica: 4
=====================================
Write number: 267
Temperature: 1.092857
Total energy: -1120.952083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.952083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.423084 (E_RNA)
where:
Base-Base interactions energy: -799.715
where: short stacking energy: -317.168
Base-Backbone interact. energy: -1.139
local terms energy: -322.568767
where:
bonds (distance) C4'-P energy: -59.496
bonds (distance) P-C4' energy: -63.641
flat angles C4'-P-C4' energy: -70.589
flat angles P-C4'-P energy: -45.565
tors. eta vs tors. theta energy: -83.277
Dist. restrs. and SS energy: 2.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 267
Temperature: 1.157143
Total energy: -1075.448589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.448589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.796242 (E_RNA)
where:
Base-Base interactions energy: -767.140
where: short stacking energy: -308.951
Base-Backbone interact. energy: -1.406
local terms energy: -309.250308
where:
bonds (distance) C4'-P energy: -56.675
bonds (distance) P-C4' energy: -57.641
flat angles C4'-P-C4' energy: -69.760
flat angles P-C4'-P energy: -40.888
tors. eta vs tors. theta energy: -84.286
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: 6, replica: 6
=====================================
Write number: 267
Temperature: 1.221429
Total energy: -1009.497891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.497891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.973213 (E_RNA)
where:
Base-Base interactions energy: -697.530
where: short stacking energy: -277.545
Base-Backbone interact. energy: -3.201
local terms energy: -311.242608
where:
bonds (distance) C4'-P energy: -60.605
bonds (distance) P-C4' energy: -58.494
flat angles C4'-P-C4' energy: -70.807
flat angles P-C4'-P energy: -45.776
tors. eta vs tors. theta energy: -75.561
Dist. restrs. and SS energy: 2.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 267
Temperature: 1.285714
Total energy: -950.739440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.739440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.775971 (E_RNA)
where:
Base-Base interactions energy: -679.365
where: short stacking energy: -272.623
Base-Backbone interact. energy: -2.053
local terms energy: -279.357581
where:
bonds (distance) C4'-P energy: -52.534
bonds (distance) P-C4' energy: -61.547
flat angles C4'-P-C4' energy: -51.967
flat angles P-C4'-P energy: -37.140
tors. eta vs tors. theta energy: -76.169
Dist. restrs. and SS energy: 10.037 (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: 8
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -854.491371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -854.491371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.975327 (E_RNA)
where:
Base-Base interactions energy: -601.896
where: short stacking energy: -233.726
Base-Backbone interact. energy: -1.754
local terms energy: -263.325403
where:
bonds (distance) C4'-P energy: -48.840
bonds (distance) P-C4' energy: -54.319
flat angles C4'-P-C4' energy: -57.433
flat angles P-C4'-P energy: -36.416
tors. eta vs tors. theta energy: -66.317
Dist. restrs. and SS energy: 12.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -1268.728365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.728365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.854849 (E_RNA)
where:
Base-Base interactions energy: -918.874
where: short stacking energy: -380.005
Base-Backbone interact. energy: -0.737
local terms energy: -350.283087
where:
bonds (distance) C4'-P energy: -65.676
bonds (distance) P-C4' energy: -56.853
flat angles C4'-P-C4' energy: -73.644
flat angles P-C4'-P energy: -48.444
tors. eta vs tors. theta energy: -105.666
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 268
Temperature: 0.964286
Total energy: -1167.719437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.719437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.699984 (E_RNA)
where:
Base-Base interactions energy: -808.247
where: short stacking energy: -340.367
Base-Backbone interact. energy: -0.797
local terms energy: -360.656133
where:
bonds (distance) C4'-P energy: -60.528
bonds (distance) P-C4' energy: -71.852
flat angles C4'-P-C4' energy: -73.332
flat angles P-C4'-P energy: -55.738
tors. eta vs tors. theta energy: -99.207
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: 3, replica: 1
=====================================
Write number: 268
Temperature: 1.028571
Total energy: -1137.726273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.726273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.853704 (E_RNA)
where:
Base-Base interactions energy: -807.057
where: short stacking energy: -325.951
Base-Backbone interact. energy: -0.297
local terms energy: -335.203727
where:
bonds (distance) C4'-P energy: -56.849
bonds (distance) P-C4' energy: -73.432
flat angles C4'-P-C4' energy: -62.249
flat angles P-C4'-P energy: -52.209
tors. eta vs tors. theta energy: -90.465
Dist. restrs. and SS energy: 3.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 268
Temperature: 1.092857
Total energy: -1121.886760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.886760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.782474 (E_RNA)
where:
Base-Base interactions energy: -800.095
where: short stacking energy: -314.881
Base-Backbone interact. energy: 0.090
local terms energy: -324.777580
where:
bonds (distance) C4'-P energy: -54.169
bonds (distance) P-C4' energy: -61.584
flat angles C4'-P-C4' energy: -69.098
flat angles P-C4'-P energy: -51.857
tors. eta vs tors. theta energy: -88.070
Dist. restrs. and SS energy: 2.896 (S_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: 268
Temperature: 1.157143
Total energy: -1079.243661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.243661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.303733 (E_RNA)
where:
Base-Base interactions energy: -756.793
where: short stacking energy: -299.821
Base-Backbone interact. energy: 0.030
local terms energy: -324.540440
where:
bonds (distance) C4'-P energy: -65.802
bonds (distance) P-C4' energy: -61.730
flat angles C4'-P-C4' energy: -64.872
flat angles P-C4'-P energy: -47.962
tors. eta vs tors. theta energy: -84.175
Dist. restrs. and SS energy: 2.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 268
Temperature: 1.221429
Total energy: -998.353280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.353280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.882250 (E_RNA)
where:
Base-Base interactions energy: -706.327
where: short stacking energy: -296.740
Base-Backbone interact. energy: -1.325
local terms energy: -296.230242
where:
bonds (distance) C4'-P energy: -56.538
bonds (distance) P-C4' energy: -53.267
flat angles C4'-P-C4' energy: -64.651
flat angles P-C4'-P energy: -36.626
tors. eta vs tors. theta energy: -85.148
Dist. restrs. and SS energy: 5.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 268
Temperature: 1.285714
Total energy: -971.576344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.576344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.839618 (E_RNA)
where:
Base-Base interactions energy: -718.569
where: short stacking energy: -270.506
Base-Backbone interact. energy: 0.166
local terms energy: -263.436098
where:
bonds (distance) C4'-P energy: -52.221
bonds (distance) P-C4' energy: -51.728
flat angles C4'-P-C4' energy: -55.898
flat angles P-C4'-P energy: -29.766
tors. eta vs tors. theta energy: -73.823
Dist. restrs. and SS energy: 10.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -814.725235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.725235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.680231 (E_RNA)
where:
Base-Base interactions energy: -572.203
where: short stacking energy: -230.943
Base-Backbone interact. energy: 4.905
local terms energy: -263.381990
where:
bonds (distance) C4'-P energy: -47.541
bonds (distance) P-C4' energy: -62.859
flat angles C4'-P-C4' energy: -58.073
flat angles P-C4'-P energy: -39.976
tors. eta vs tors. theta energy: -54.933
Dist. restrs. and SS energy: 15.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -1255.571723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.571723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.413692 (E_RNA)
where:
Base-Base interactions energy: -893.098
where: short stacking energy: -369.845
Base-Backbone interact. energy: -0.276
local terms energy: -364.426318
where:
bonds (distance) C4'-P energy: -63.684
bonds (distance) P-C4' energy: -70.309
flat angles C4'-P-C4' energy: -75.061
flat angles P-C4'-P energy: -56.336
tors. eta vs tors. theta energy: -99.036
Dist. restrs. and SS energy: 1.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 269
Temperature: 0.964286
Total energy: -1172.792739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.792739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.410858 (E_RNA)
where:
Base-Base interactions energy: -813.395
where: short stacking energy: -350.413
Base-Backbone interact. energy: 0.554
local terms energy: -361.569967
where:
bonds (distance) C4'-P energy: -69.989
bonds (distance) P-C4' energy: -68.306
flat angles C4'-P-C4' energy: -83.495
flat angles P-C4'-P energy: -46.004
tors. eta vs tors. theta energy: -93.776
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: 3, replica: 1
=====================================
Write number: 269
Temperature: 1.028571
Total energy: -1170.860470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.860470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.613634 (E_RNA)
where:
Base-Base interactions energy: -831.710
where: short stacking energy: -352.618
Base-Backbone interact. energy: -0.904
local terms energy: -340.999336
where:
bonds (distance) C4'-P energy: -64.424
bonds (distance) P-C4' energy: -60.593
flat angles C4'-P-C4' energy: -75.712
flat angles P-C4'-P energy: -49.868
tors. eta vs tors. theta energy: -90.402
Dist. restrs. and SS energy: 2.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 269
Temperature: 1.092857
Total energy: -1166.213762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.213762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.469842 (E_RNA)
where:
Base-Base interactions energy: -822.472
where: short stacking energy: -318.370
Base-Backbone interact. energy: 2.444
local terms energy: -347.442227
where:
bonds (distance) C4'-P energy: -61.817
bonds (distance) P-C4' energy: -71.488
flat angles C4'-P-C4' energy: -74.898
flat angles P-C4'-P energy: -49.609
tors. eta vs tors. theta energy: -89.631
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: 5, replica: 3
=====================================
Write number: 269
Temperature: 1.157143
Total energy: -1074.373584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.373584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.005155 (E_RNA)
where:
Base-Base interactions energy: -756.713
where: short stacking energy: -301.549
Base-Backbone interact. energy: -0.420
local terms energy: -319.872504
where:
bonds (distance) C4'-P energy: -62.819
bonds (distance) P-C4' energy: -61.081
flat angles C4'-P-C4' energy: -65.997
flat angles P-C4'-P energy: -46.497
tors. eta vs tors. theta energy: -83.478
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: 6, replica: 6
=====================================
Write number: 269
Temperature: 1.221429
Total energy: -1016.788423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.788423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.586875 (E_RNA)
where:
Base-Base interactions energy: -719.792
where: short stacking energy: -288.600
Base-Backbone interact. energy: -0.494
local terms energy: -300.301176
where:
bonds (distance) C4'-P energy: -56.357
bonds (distance) P-C4' energy: -59.364
flat angles C4'-P-C4' energy: -57.915
flat angles P-C4'-P energy: -44.558
tors. eta vs tors. theta energy: -82.107
Dist. restrs. and SS energy: 3.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 269
Temperature: 1.285714
Total energy: -938.016591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.016591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.665002 (E_RNA)
where:
Base-Base interactions energy: -678.927
where: short stacking energy: -268.789
Base-Backbone interact. energy: 2.081
local terms energy: -267.818843
where:
bonds (distance) C4'-P energy: -53.685
bonds (distance) P-C4' energy: -54.212
flat angles C4'-P-C4' energy: -65.251
flat angles P-C4'-P energy: -35.848
tors. eta vs tors. theta energy: -58.824
Dist. restrs. and SS energy: 6.648 (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: 8
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -802.091098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.091098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.003233 (E_RNA)
where:
Base-Base interactions energy: -576.320
where: short stacking energy: -231.280
Base-Backbone interact. energy: 0.719
local terms energy: -241.402507
where:
bonds (distance) C4'-P energy: -42.524
bonds (distance) P-C4' energy: -51.206
flat angles C4'-P-C4' energy: -61.921
flat angles P-C4'-P energy: -26.545
tors. eta vs tors. theta energy: -59.207
Dist. restrs. and SS energy: 14.912 (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: 7
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -1266.792478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.792478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.470708 (E_RNA)
where:
Base-Base interactions energy: -896.240
where: short stacking energy: -374.109
Base-Backbone interact. energy: 0.324
local terms energy: -372.554782
where:
bonds (distance) C4'-P energy: -65.090
bonds (distance) P-C4' energy: -70.142
flat angles C4'-P-C4' energy: -72.932
flat angles P-C4'-P energy: -55.043
tors. eta vs tors. theta energy: -109.347
Dist. restrs. and SS energy: 1.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 270
Temperature: 0.964286
Total energy: -1161.974982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.974982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.003841 (E_RNA)
where:
Base-Base interactions energy: -820.080
where: short stacking energy: -342.656
Base-Backbone interact. energy: -0.297
local terms energy: -343.626950
where:
bonds (distance) C4'-P energy: -65.960
bonds (distance) P-C4' energy: -70.453
flat angles C4'-P-C4' energy: -67.867
flat angles P-C4'-P energy: -50.143
tors. eta vs tors. theta energy: -89.204
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 270
Temperature: 1.028571
Total energy: -1152.855492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.855492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.881222 (E_RNA)
where:
Base-Base interactions energy: -802.232
where: short stacking energy: -340.002
Base-Backbone interact. energy: -0.958
local terms energy: -352.691308
where:
bonds (distance) C4'-P energy: -61.209
bonds (distance) P-C4' energy: -67.908
flat angles C4'-P-C4' energy: -72.634
flat angles P-C4'-P energy: -52.030
tors. eta vs tors. theta energy: -98.909
Dist. restrs. and SS energy: 3.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 270
Temperature: 1.092857
Total energy: -1132.821744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.821744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.486650 (E_RNA)
where:
Base-Base interactions energy: -827.234
where: short stacking energy: -338.243
Base-Backbone interact. energy: -0.013
local terms energy: -307.239888
where:
bonds (distance) C4'-P energy: -36.899
bonds (distance) P-C4' energy: -69.586
flat angles C4'-P-C4' energy: -60.499
flat angles P-C4'-P energy: -48.075
tors. eta vs tors. theta energy: -92.181
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: 5, replica: 3
=====================================
Write number: 270
Temperature: 1.157143
Total energy: -1034.893555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.893555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.183385 (E_RNA)
where:
Base-Base interactions energy: -754.437
where: short stacking energy: -289.726
Base-Backbone interact. energy: 0.041
local terms energy: -283.787643
where:
bonds (distance) C4'-P energy: -49.783
bonds (distance) P-C4' energy: -45.332
flat angles C4'-P-C4' energy: -71.330
flat angles P-C4'-P energy: -40.256
tors. eta vs tors. theta energy: -77.087
Dist. restrs. and SS energy: 3.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 270
Temperature: 1.221429
Total energy: -1017.994760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.994760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.794936 (E_RNA)
where:
Base-Base interactions energy: -738.725
where: short stacking energy: -291.081
Base-Backbone interact. energy: 0.571
local terms energy: -281.641210
where:
bonds (distance) C4'-P energy: -42.156
bonds (distance) P-C4' energy: -39.746
flat angles C4'-P-C4' energy: -69.449
flat angles P-C4'-P energy: -47.274
tors. eta vs tors. theta energy: -83.017
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: 7, replica: 2
=====================================
Write number: 270
Temperature: 1.285714
Total energy: -952.129196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.129196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.729319 (E_RNA)
where:
Base-Base interactions energy: -685.671
where: short stacking energy: -267.805
Base-Backbone interact. energy: -1.145
local terms energy: -272.913410
where:
bonds (distance) C4'-P energy: -59.373
bonds (distance) P-C4' energy: -44.636
flat angles C4'-P-C4' energy: -61.796
flat angles P-C4'-P energy: -41.864
tors. eta vs tors. theta energy: -65.244
Dist. restrs. and SS energy: 7.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -783.849285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.849285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -798.060570 (E_RNA)
where:
Base-Base interactions energy: -574.552
where: short stacking energy: -230.030
Base-Backbone interact. energy: 1.862
local terms energy: -225.370429
where:
bonds (distance) C4'-P energy: -47.881
bonds (distance) P-C4' energy: -34.836
flat angles C4'-P-C4' energy: -54.668
flat angles P-C4'-P energy: -31.881
tors. eta vs tors. theta energy: -56.106
Dist. restrs. and SS energy: 14.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -1226.626959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.626959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1227.952711 (E_RNA)
where:
Base-Base interactions energy: -860.459
where: short stacking energy: -353.105
Base-Backbone interact. energy: -2.387
local terms energy: -365.815246
where:
bonds (distance) C4'-P energy: -73.034
bonds (distance) P-C4' energy: -68.779
flat angles C4'-P-C4' energy: -73.040
flat angles P-C4'-P energy: -48.745
tors. eta vs tors. theta energy: -102.218
Dist. restrs. and SS energy: 1.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 271
Temperature: 0.964286
Total energy: -1166.450159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.450159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.736380 (E_RNA)
where:
Base-Base interactions energy: -817.504
where: short stacking energy: -352.719
Base-Backbone interact. energy: -0.972
local terms energy: -349.260206
where:
bonds (distance) C4'-P energy: -64.532
bonds (distance) P-C4' energy: -71.212
flat angles C4'-P-C4' energy: -74.385
flat angles P-C4'-P energy: -46.105
tors. eta vs tors. theta energy: -93.026
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: 3, replica: 1
=====================================
Write number: 271
Temperature: 1.028571
Total energy: -1167.532643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.532643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.885154 (E_RNA)
where:
Base-Base interactions energy: -837.761
where: short stacking energy: -350.832
Base-Backbone interact. energy: -0.516
local terms energy: -331.609058
where:
bonds (distance) C4'-P energy: -60.585
bonds (distance) P-C4' energy: -51.072
flat angles C4'-P-C4' energy: -74.499
flat angles P-C4'-P energy: -50.053
tors. eta vs tors. theta energy: -95.400
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: 4, replica: 4
=====================================
Write number: 271
Temperature: 1.092857
Total energy: -1105.932246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.932246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.304742 (E_RNA)
where:
Base-Base interactions energy: -804.530
where: short stacking energy: -324.242
Base-Backbone interact. energy: -0.608
local terms energy: -303.166515
where:
bonds (distance) C4'-P energy: -50.713
bonds (distance) P-C4' energy: -57.904
flat angles C4'-P-C4' energy: -63.787
flat angles P-C4'-P energy: -49.818
tors. eta vs tors. theta energy: -80.944
Dist. restrs. and SS energy: 2.372 (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: 3
=====================================
Write number: 271
Temperature: 1.157143
Total energy: -1044.233732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.233732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.483336 (E_RNA)
where:
Base-Base interactions energy: -743.586
where: short stacking energy: -286.745
Base-Backbone interact. energy: 1.441
local terms energy: -303.338403
where:
bonds (distance) C4'-P energy: -65.813
bonds (distance) P-C4' energy: -57.219
flat angles C4'-P-C4' energy: -64.994
flat angles P-C4'-P energy: -43.963
tors. eta vs tors. theta energy: -71.349
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: 6, replica: 6
=====================================
Write number: 271
Temperature: 1.221429
Total energy: -1016.147010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.147010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.634711 (E_RNA)
where:
Base-Base interactions energy: -718.028
where: short stacking energy: -303.383
Base-Backbone interact. energy: -1.707
local terms energy: -299.396632
where:
bonds (distance) C4'-P energy: -50.282
bonds (distance) P-C4' energy: -63.770
flat angles C4'-P-C4' energy: -72.876
flat angles P-C4'-P energy: -36.699
tors. eta vs tors. theta energy: -75.769
Dist. restrs. and SS energy: 2.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 271
Temperature: 1.285714
Total energy: -939.553076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.553076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.374222 (E_RNA)
where:
Base-Base interactions energy: -685.608
where: short stacking energy: -268.225
Base-Backbone interact. energy: -3.632
local terms energy: -260.134458
where:
bonds (distance) C4'-P energy: -39.076
bonds (distance) P-C4' energy: -59.847
flat angles C4'-P-C4' energy: -56.312
flat angles P-C4'-P energy: -39.514
tors. eta vs tors. theta energy: -65.385
Dist. restrs. and SS energy: 9.821 (S_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: 271
Temperature: 1.350000
Total energy: -773.360039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.360039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.729474 (E_RNA)
where:
Base-Base interactions energy: -571.625
where: short stacking energy: -228.998
Base-Backbone interact. energy: -1.291
local terms energy: -214.813801
where:
bonds (distance) C4'-P energy: -42.032
bonds (distance) P-C4' energy: -52.805
flat angles C4'-P-C4' energy: -30.872
flat angles P-C4'-P energy: -36.205
tors. eta vs tors. theta energy: -52.900
Dist. restrs. and SS energy: 14.369 (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: 272
Temperature: 0.900000
Total energy: -1250.351925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.351925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.560660 (E_RNA)
where:
Base-Base interactions energy: -887.770
where: short stacking energy: -363.451
Base-Backbone interact. energy: -1.421
local terms energy: -363.026971
where:
bonds (distance) C4'-P energy: -66.137
bonds (distance) P-C4' energy: -71.519
flat angles C4'-P-C4' energy: -73.515
flat angles P-C4'-P energy: -49.317
tors. eta vs tors. theta energy: -102.539
Dist. restrs. and SS energy: 1.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 272
Temperature: 0.964286
Total energy: -1145.808203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.808203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.189829 (E_RNA)
where:
Base-Base interactions energy: -822.764
where: short stacking energy: -347.563
Base-Backbone interact. energy: 0.119
local terms energy: -324.545294
where:
bonds (distance) C4'-P energy: -49.908
bonds (distance) P-C4' energy: -64.776
flat angles C4'-P-C4' energy: -74.310
flat angles P-C4'-P energy: -48.325
tors. eta vs tors. theta energy: -87.226
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: 3, replica: 1
=====================================
Write number: 272
Temperature: 1.028571
Total energy: -1134.385143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.385143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.410863 (E_RNA)
where:
Base-Base interactions energy: -792.035
where: short stacking energy: -324.486
Base-Backbone interact. energy: -0.855
local terms energy: -343.520984
where:
bonds (distance) C4'-P energy: -72.228
bonds (distance) P-C4' energy: -64.346
flat angles C4'-P-C4' energy: -68.604
flat angles P-C4'-P energy: -50.051
tors. eta vs tors. theta energy: -88.292
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 272
Temperature: 1.092857
Total energy: -1124.026918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.026918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.260721 (E_RNA)
where:
Base-Base interactions energy: -806.683
where: short stacking energy: -323.453
Base-Backbone interact. energy: 0.340
local terms energy: -319.918020
where:
bonds (distance) C4'-P energy: -62.676
bonds (distance) P-C4' energy: -63.721
flat angles C4'-P-C4' energy: -67.430
flat angles P-C4'-P energy: -47.004
tors. eta vs tors. theta energy: -79.088
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: 5, replica: 3
=====================================
Write number: 272
Temperature: 1.157143
Total energy: -1060.383694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.383694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.733589 (E_RNA)
where:
Base-Base interactions energy: -756.034
where: short stacking energy: -284.169
Base-Backbone interact. energy: 0.170
local terms energy: -306.869294
where:
bonds (distance) C4'-P energy: -59.134
bonds (distance) P-C4' energy: -61.412
flat angles C4'-P-C4' energy: -70.567
flat angles P-C4'-P energy: -42.052
tors. eta vs tors. theta energy: -73.705
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: 6, replica: 6
=====================================
Write number: 272
Temperature: 1.221429
Total energy: -1022.157717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.157717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.649730 (E_RNA)
where:
Base-Base interactions energy: -728.584
where: short stacking energy: -306.826
Base-Backbone interact. energy: -1.804
local terms energy: -295.261795
where:
bonds (distance) C4'-P energy: -52.705
bonds (distance) P-C4' energy: -60.297
flat angles C4'-P-C4' energy: -65.996
flat angles P-C4'-P energy: -38.919
tors. eta vs tors. theta energy: -77.346
Dist. restrs. and SS energy: 3.492 (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: 2
=====================================
Write number: 272
Temperature: 1.285714
Total energy: -988.632003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.632003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.263735 (E_RNA)
where:
Base-Base interactions energy: -713.491
where: short stacking energy: -292.338
Base-Backbone interact. energy: 0.820
local terms energy: -285.592643
where:
bonds (distance) C4'-P energy: -58.324
bonds (distance) P-C4' energy: -43.836
flat angles C4'-P-C4' energy: -74.358
flat angles P-C4'-P energy: -36.416
tors. eta vs tors. theta energy: -72.659
Dist. restrs. and SS energy: 9.632 (S_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: 272
Temperature: 1.350000
Total energy: -804.416661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.416661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.972765 (E_RNA)
where:
Base-Base interactions energy: -575.169
where: short stacking energy: -226.659
Base-Backbone interact. energy: 0.753
local terms energy: -243.556465
where:
bonds (distance) C4'-P energy: -55.389
bonds (distance) P-C4' energy: -51.446
flat angles C4'-P-C4' energy: -48.842
flat angles P-C4'-P energy: -30.723
tors. eta vs tors. theta energy: -57.156
Dist. restrs. and SS energy: 13.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -1257.215633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.215633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.103796 (E_RNA)
where:
Base-Base interactions energy: -893.173
where: short stacking energy: -365.656
Base-Backbone interact. energy: 1.746
local terms energy: -368.284094
where:
bonds (distance) C4'-P energy: -58.891
bonds (distance) P-C4' energy: -71.556
flat angles C4'-P-C4' energy: -75.632
flat angles P-C4'-P energy: -56.504
tors. eta vs tors. theta energy: -105.702
Dist. restrs. and SS energy: 1.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 273
Temperature: 0.964286
Total energy: -1182.188429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.418708 (E_RNA)
where:
Base-Base interactions energy: -832.073
where: short stacking energy: -358.982
Base-Backbone interact. energy: -0.480
local terms energy: -351.865304
where:
bonds (distance) C4'-P energy: -55.013
bonds (distance) P-C4' energy: -65.702
flat angles C4'-P-C4' energy: -74.733
flat angles P-C4'-P energy: -54.003
tors. eta vs tors. theta energy: -102.414
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: 3, replica: 5
=====================================
Write number: 273
Temperature: 1.028571
Total energy: -1129.893352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.893352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.023448 (E_RNA)
where:
Base-Base interactions energy: -807.228
where: short stacking energy: -335.986
Base-Backbone interact. energy: -1.232
local terms energy: -322.562671
where:
bonds (distance) C4'-P energy: -61.007
bonds (distance) P-C4' energy: -59.561
flat angles C4'-P-C4' energy: -69.293
flat angles P-C4'-P energy: -45.622
tors. eta vs tors. theta energy: -87.080
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 273
Temperature: 1.092857
Total energy: -1109.621296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.621296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.061315 (E_RNA)
where:
Base-Base interactions energy: -816.999
where: short stacking energy: -333.480
Base-Backbone interact. energy: -0.706
local terms energy: -293.356715
where:
bonds (distance) C4'-P energy: -56.385
bonds (distance) P-C4' energy: -48.552
flat angles C4'-P-C4' energy: -68.512
flat angles P-C4'-P energy: -32.919
tors. eta vs tors. theta energy: -86.989
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 273
Temperature: 1.157143
Total energy: -1035.666822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.666822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.533068 (E_RNA)
where:
Base-Base interactions energy: -741.890
where: short stacking energy: -299.016
Base-Backbone interact. energy: -1.699
local terms energy: -294.944481
where:
bonds (distance) C4'-P energy: -57.743
bonds (distance) P-C4' energy: -41.177
flat angles C4'-P-C4' energy: -73.952
flat angles P-C4'-P energy: -47.940
tors. eta vs tors. theta energy: -74.133
Dist. restrs. and SS energy: 2.866 (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: 2
=====================================
Write number: 273
Temperature: 1.221429
Total energy: -1020.891383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.891383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.290718 (E_RNA)
where:
Base-Base interactions energy: -733.888
where: short stacking energy: -299.978
Base-Backbone interact. energy: 2.078
local terms energy: -298.480524
where:
bonds (distance) C4'-P energy: -42.554
bonds (distance) P-C4' energy: -68.743
flat angles C4'-P-C4' energy: -69.632
flat angles P-C4'-P energy: -42.078
tors. eta vs tors. theta energy: -75.473
Dist. restrs. and SS energy: 9.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 273
Temperature: 1.285714
Total energy: -955.737895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.737895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -959.328705 (E_RNA)
where:
Base-Base interactions energy: -675.825
where: short stacking energy: -262.014
Base-Backbone interact. energy: 2.063
local terms energy: -285.566836
where:
bonds (distance) C4'-P energy: -62.792
bonds (distance) P-C4' energy: -57.949
flat angles C4'-P-C4' energy: -62.827
flat angles P-C4'-P energy: -34.469
tors. eta vs tors. theta energy: -67.530
Dist. restrs. and SS energy: 3.591 (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: 8
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -751.956483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -751.956483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -765.693535 (E_RNA)
where:
Base-Base interactions energy: -546.695
where: short stacking energy: -212.172
Base-Backbone interact. energy: 3.642
local terms energy: -222.640024
where:
bonds (distance) C4'-P energy: -62.743
bonds (distance) P-C4' energy: -48.490
flat angles C4'-P-C4' energy: -40.557
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -48.768
Dist. restrs. and SS energy: 13.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -1244.727980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.727980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.549536 (E_RNA)
where:
Base-Base interactions energy: -881.336
where: short stacking energy: -363.854
Base-Backbone interact. energy: -0.639
local terms energy: -364.575010
where:
bonds (distance) C4'-P energy: -62.040
bonds (distance) P-C4' energy: -72.993
flat angles C4'-P-C4' energy: -75.743
flat angles P-C4'-P energy: -48.398
tors. eta vs tors. theta energy: -105.401
Dist. restrs. and SS energy: 1.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 274
Temperature: 0.964286
Total energy: -1175.032689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.032689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.812178 (E_RNA)
where:
Base-Base interactions energy: -823.162
where: short stacking energy: -353.393
Base-Backbone interact. energy: -0.086
local terms energy: -353.564337
where:
bonds (distance) C4'-P energy: -68.730
bonds (distance) P-C4' energy: -59.880
flat angles C4'-P-C4' energy: -73.592
flat angles P-C4'-P energy: -54.627
tors. eta vs tors. theta energy: -96.735
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 274
Temperature: 1.028571
Total energy: -1126.040075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.040075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.366418 (E_RNA)
where:
Base-Base interactions energy: -809.300
where: short stacking energy: -322.804
Base-Backbone interact. energy: 0.207
local terms energy: -318.273207
where:
bonds (distance) C4'-P energy: -60.736
bonds (distance) P-C4' energy: -61.612
flat angles C4'-P-C4' energy: -66.594
flat angles P-C4'-P energy: -49.180
tors. eta vs tors. theta energy: -80.153
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: 4
=====================================
Write number: 274
Temperature: 1.092857
Total energy: -1153.139305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.139305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.612702 (E_RNA)
where:
Base-Base interactions energy: -828.433
where: short stacking energy: -338.819
Base-Backbone interact. energy: -0.445
local terms energy: -325.735144
where:
bonds (distance) C4'-P energy: -61.376
bonds (distance) P-C4' energy: -65.843
flat angles C4'-P-C4' energy: -64.489
flat angles P-C4'-P energy: -47.576
tors. eta vs tors. theta energy: -86.451
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: 5, replica: 2
=====================================
Write number: 274
Temperature: 1.157143
Total energy: -1056.190858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.190858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1065.725407 (E_RNA)
where:
Base-Base interactions energy: -778.103
where: short stacking energy: -318.797
Base-Backbone interact. energy: -0.900
local terms energy: -286.910076
where:
bonds (distance) C4'-P energy: -51.124
bonds (distance) P-C4' energy: -62.269
flat angles C4'-P-C4' energy: -58.907
flat angles P-C4'-P energy: -35.515
tors. eta vs tors. theta energy: -79.095
Dist. restrs. and SS energy: 9.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 274
Temperature: 1.221429
Total energy: -1031.390629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.390629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.253406 (E_RNA)
where:
Base-Base interactions energy: -731.983
where: short stacking energy: -295.478
Base-Backbone interact. energy: -0.692
local terms energy: -300.578581
where:
bonds (distance) C4'-P energy: -54.155
bonds (distance) P-C4' energy: -60.847
flat angles C4'-P-C4' energy: -66.330
flat angles P-C4'-P energy: -42.811
tors. eta vs tors. theta energy: -76.437
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: 7, replica: 6
=====================================
Write number: 274
Temperature: 1.285714
Total energy: -991.441930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.441930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.086541 (E_RNA)
where:
Base-Base interactions energy: -708.845
where: short stacking energy: -283.268
Base-Backbone interact. energy: 3.654
local terms energy: -288.895130
where:
bonds (distance) C4'-P energy: -55.229
bonds (distance) P-C4' energy: -58.703
flat angles C4'-P-C4' energy: -61.471
flat angles P-C4'-P energy: -33.271
tors. eta vs tors. theta energy: -80.221
Dist. restrs. and SS energy: 2.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -798.044517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.044517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.936782 (E_RNA)
where:
Base-Base interactions energy: -578.876
where: short stacking energy: -227.187
Base-Backbone interact. energy: -0.422
local terms energy: -229.638719
where:
bonds (distance) C4'-P energy: -44.452
bonds (distance) P-C4' energy: -54.505
flat angles C4'-P-C4' energy: -51.642
flat angles P-C4'-P energy: -26.486
tors. eta vs tors. theta energy: -52.553
Dist. restrs. and SS energy: 10.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -1230.156573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.156573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.692726 (E_RNA)
where:
Base-Base interactions energy: -864.842
where: short stacking energy: -357.169
Base-Backbone interact. energy: -1.582
local terms energy: -365.268914
where:
bonds (distance) C4'-P energy: -56.048
bonds (distance) P-C4' energy: -71.033
flat angles C4'-P-C4' energy: -77.932
flat angles P-C4'-P energy: -55.543
tors. eta vs tors. theta energy: -104.712
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: 2, replica: 1
=====================================
Write number: 275
Temperature: 0.964286
Total energy: -1189.483894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.483894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.173026 (E_RNA)
where:
Base-Base interactions energy: -825.842
where: short stacking energy: -359.592
Base-Backbone interact. energy: -0.958
local terms energy: -364.373173
where:
bonds (distance) C4'-P energy: -65.914
bonds (distance) P-C4' energy: -66.637
flat angles C4'-P-C4' energy: -77.731
flat angles P-C4'-P energy: -48.105
tors. eta vs tors. theta energy: -105.985
Dist. restrs. and SS energy: 1.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 275
Temperature: 1.028571
Total energy: -1145.176433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.176433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.332194 (E_RNA)
where:
Base-Base interactions energy: -803.912
where: short stacking energy: -346.675
Base-Backbone interact. energy: -0.570
local terms energy: -341.850236
where:
bonds (distance) C4'-P energy: -60.821
bonds (distance) P-C4' energy: -67.901
flat angles C4'-P-C4' energy: -72.052
flat angles P-C4'-P energy: -51.161
tors. eta vs tors. theta energy: -89.916
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: 4, replica: 4
=====================================
Write number: 275
Temperature: 1.092857
Total energy: -1161.170318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.170318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.472096 (E_RNA)
where:
Base-Base interactions energy: -831.279
where: short stacking energy: -341.445
Base-Backbone interact. energy: -0.565
local terms energy: -331.628454
where:
bonds (distance) C4'-P energy: -71.912
bonds (distance) P-C4' energy: -53.371
flat angles C4'-P-C4' energy: -74.669
flat angles P-C4'-P energy: -44.312
tors. eta vs tors. theta energy: -87.363
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: 5, replica: 2
=====================================
Write number: 275
Temperature: 1.157143
Total energy: -1033.491771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.491771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.286459 (E_RNA)
where:
Base-Base interactions energy: -759.690
where: short stacking energy: -307.910
Base-Backbone interact. energy: -0.722
local terms energy: -280.874635
where:
bonds (distance) C4'-P energy: -52.132
bonds (distance) P-C4' energy: -46.764
flat angles C4'-P-C4' energy: -64.017
flat angles P-C4'-P energy: -45.347
tors. eta vs tors. theta energy: -72.616
Dist. restrs. and SS energy: 7.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 275
Temperature: 1.221429
Total energy: -1024.164116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.164116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.514469 (E_RNA)
where:
Base-Base interactions energy: -747.767
where: short stacking energy: -280.214
Base-Backbone interact. energy: -1.584
local terms energy: -278.163277
where:
bonds (distance) C4'-P energy: -41.819
bonds (distance) P-C4' energy: -56.199
flat angles C4'-P-C4' energy: -64.985
flat angles P-C4'-P energy: -45.911
tors. eta vs tors. theta energy: -69.249
Dist. restrs. and SS energy: 3.350 (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: 6
=====================================
Write number: 275
Temperature: 1.285714
Total energy: -917.044813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.044813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -924.930616 (E_RNA)
where:
Base-Base interactions energy: -637.380
where: short stacking energy: -259.658
Base-Backbone interact. energy: 0.351
local terms energy: -287.901204
where:
bonds (distance) C4'-P energy: -58.011
bonds (distance) P-C4' energy: -58.074
flat angles C4'-P-C4' energy: -64.763
flat angles P-C4'-P energy: -37.573
tors. eta vs tors. theta energy: -69.479
Dist. restrs. and SS energy: 7.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -800.721525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.721525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.932196 (E_RNA)
where:
Base-Base interactions energy: -575.913
where: short stacking energy: -237.239
Base-Backbone interact. energy: 1.396
local terms energy: -238.415457
where:
bonds (distance) C4'-P energy: -54.181
bonds (distance) P-C4' energy: -54.474
flat angles C4'-P-C4' energy: -37.911
flat angles P-C4'-P energy: -32.131
tors. eta vs tors. theta energy: -59.718
Dist. restrs. and SS energy: 12.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -1239.599021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.599021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.651257 (E_RNA)
where:
Base-Base interactions energy: -873.232
where: short stacking energy: -357.858
Base-Backbone interact. energy: -0.306
local terms energy: -368.113347
where:
bonds (distance) C4'-P energy: -68.695
bonds (distance) P-C4' energy: -59.277
flat angles C4'-P-C4' energy: -75.798
flat angles P-C4'-P energy: -60.184
tors. eta vs tors. theta energy: -104.160
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: 2, replica: 1
=====================================
Write number: 276
Temperature: 0.964286
Total energy: -1177.551683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.551683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.946881 (E_RNA)
where:
Base-Base interactions energy: -822.699
where: short stacking energy: -362.456
Base-Backbone interact. energy: -0.469
local terms energy: -356.779135
where:
bonds (distance) C4'-P energy: -65.837
bonds (distance) P-C4' energy: -62.664
flat angles C4'-P-C4' energy: -75.431
flat angles P-C4'-P energy: -55.216
tors. eta vs tors. theta energy: -97.631
Dist. restrs. and SS energy: 2.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 276
Temperature: 1.028571
Total energy: -1151.687478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.687478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1153.204953 (E_RNA)
where:
Base-Base interactions energy: -815.923
where: short stacking energy: -327.803
Base-Backbone interact. energy: -0.176
local terms energy: -337.106042
where:
bonds (distance) C4'-P energy: -59.611
bonds (distance) P-C4' energy: -67.073
flat angles C4'-P-C4' energy: -79.314
flat angles P-C4'-P energy: -48.883
tors. eta vs tors. theta energy: -82.225
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: 5
=====================================
Write number: 276
Temperature: 1.092857
Total energy: -1125.431166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.431166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.758754 (E_RNA)
where:
Base-Base interactions energy: -799.826
where: short stacking energy: -346.701
Base-Backbone interact. energy: -0.595
local terms energy: -327.338506
where:
bonds (distance) C4'-P energy: -54.658
bonds (distance) P-C4' energy: -59.507
flat angles C4'-P-C4' energy: -73.731
flat angles P-C4'-P energy: -47.240
tors. eta vs tors. theta energy: -92.202
Dist. restrs. and SS energy: 2.328 (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: 3
=====================================
Write number: 276
Temperature: 1.157143
Total energy: -1018.347812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.347812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.284813 (E_RNA)
where:
Base-Base interactions energy: -712.227
where: short stacking energy: -272.012
Base-Backbone interact. energy: -1.087
local terms energy: -307.971364
where:
bonds (distance) C4'-P energy: -67.636
bonds (distance) P-C4' energy: -70.132
flat angles C4'-P-C4' energy: -63.102
flat angles P-C4'-P energy: -41.099
tors. eta vs tors. theta energy: -66.002
Dist. restrs. and SS energy: 2.937 (S_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: 276
Temperature: 1.221429
Total energy: -991.433758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.433758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.573230 (E_RNA)
where:
Base-Base interactions energy: -698.297
where: short stacking energy: -277.856
Base-Backbone interact. energy: -1.106
local terms energy: -302.250257
where:
bonds (distance) C4'-P energy: -58.201
bonds (distance) P-C4' energy: -57.328
flat angles C4'-P-C4' energy: -72.980
flat angles P-C4'-P energy: -34.990
tors. eta vs tors. theta energy: -78.752
Dist. restrs. and SS energy: 9.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 276
Temperature: 1.285714
Total energy: -951.498733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.498733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -954.225869 (E_RNA)
where:
Base-Base interactions energy: -678.354
where: short stacking energy: -268.462
Base-Backbone interact. energy: 1.864
local terms energy: -278.506943
where:
bonds (distance) C4'-P energy: -56.971
bonds (distance) P-C4' energy: -51.402
flat angles C4'-P-C4' energy: -60.265
flat angles P-C4'-P energy: -39.325
tors. eta vs tors. theta energy: -70.545
Dist. restrs. and SS energy: 2.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -856.047004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -856.047004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.149798 (E_RNA)
where:
Base-Base interactions energy: -609.022
where: short stacking energy: -234.535
Base-Backbone interact. energy: -0.074
local terms energy: -259.053792
where:
bonds (distance) C4'-P energy: -49.451
bonds (distance) P-C4' energy: -60.928
flat angles C4'-P-C4' energy: -51.182
flat angles P-C4'-P energy: -31.064
tors. eta vs tors. theta energy: -66.429
Dist. restrs. and SS energy: 12.103 (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: 7
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -1230.927314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.927314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.424444 (E_RNA)
where:
Base-Base interactions energy: -867.756
where: short stacking energy: -360.963
Base-Backbone interact. energy: -0.925
local terms energy: -364.537951
where:
bonds (distance) C4'-P energy: -68.100
bonds (distance) P-C4' energy: -64.391
flat angles C4'-P-C4' energy: -75.763
flat angles P-C4'-P energy: -51.961
tors. eta vs tors. theta energy: -104.324
Dist. restrs. and SS energy: 1.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 277
Temperature: 0.964286
Total energy: -1187.335366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.335366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.064741 (E_RNA)
where:
Base-Base interactions energy: -841.406
where: short stacking energy: -339.814
Base-Backbone interact. energy: -0.098
local terms energy: -347.560416
where:
bonds (distance) C4'-P energy: -59.447
bonds (distance) P-C4' energy: -62.777
flat angles C4'-P-C4' energy: -80.268
flat angles P-C4'-P energy: -52.951
tors. eta vs tors. theta energy: -92.118
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 277
Temperature: 1.028571
Total energy: -1164.827400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.827400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.995872 (E_RNA)
where:
Base-Base interactions energy: -807.839
where: short stacking energy: -360.887
Base-Backbone interact. energy: 0.351
local terms energy: -359.506931
where:
bonds (distance) C4'-P energy: -64.877
bonds (distance) P-C4' energy: -68.630
flat angles C4'-P-C4' energy: -74.105
flat angles P-C4'-P energy: -48.919
tors. eta vs tors. theta energy: -102.976
Dist. restrs. and SS energy: 2.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 277
Temperature: 1.092857
Total energy: -1115.913232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.913232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.360374 (E_RNA)
where:
Base-Base interactions energy: -774.199
where: short stacking energy: -322.564
Base-Backbone interact. energy: -0.950
local terms energy: -342.617468
where:
bonds (distance) C4'-P energy: -62.575
bonds (distance) P-C4' energy: -66.671
flat angles C4'-P-C4' energy: -68.747
flat angles P-C4'-P energy: -56.704
tors. eta vs tors. theta energy: -87.919
Dist. restrs. and SS energy: 1.447 (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: 3
=====================================
Write number: 277
Temperature: 1.157143
Total energy: -1022.055869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.055869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.581186 (E_RNA)
where:
Base-Base interactions energy: -719.453
where: short stacking energy: -284.565
Base-Backbone interact. energy: -1.524
local terms energy: -303.603916
where:
bonds (distance) C4'-P energy: -56.562
bonds (distance) P-C4' energy: -64.679
flat angles C4'-P-C4' energy: -66.496
flat angles P-C4'-P energy: -37.168
tors. eta vs tors. theta energy: -78.699
Dist. restrs. and SS energy: 2.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 277
Temperature: 1.221429
Total energy: -986.943240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.943240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.067272 (E_RNA)
where:
Base-Base interactions energy: -685.280
where: short stacking energy: -272.159
Base-Backbone interact. energy: 2.455
local terms energy: -306.674013
where:
bonds (distance) C4'-P energy: -55.212
bonds (distance) P-C4' energy: -67.453
flat angles C4'-P-C4' energy: -61.187
flat angles P-C4'-P energy: -44.049
tors. eta vs tors. theta energy: -78.773
Dist. restrs. and SS energy: 2.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 277
Temperature: 1.285714
Total energy: -912.811995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.811995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.013047 (E_RNA)
where:
Base-Base interactions energy: -662.040
where: short stacking energy: -265.324
Base-Backbone interact. energy: -1.291
local terms energy: -256.682072
where:
bonds (distance) C4'-P energy: -45.909
bonds (distance) P-C4' energy: -47.805
flat angles C4'-P-C4' energy: -55.038
flat angles P-C4'-P energy: -35.985
tors. eta vs tors. theta energy: -71.945
Dist. restrs. and SS energy: 7.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -825.271565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.271565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.309505 (E_RNA)
where:
Base-Base interactions energy: -597.059
where: short stacking energy: -229.589
Base-Backbone interact. energy: -0.542
local terms energy: -233.709249
where:
bonds (distance) C4'-P energy: -45.963
bonds (distance) P-C4' energy: -51.084
flat angles C4'-P-C4' energy: -54.854
flat angles P-C4'-P energy: -22.069
tors. eta vs tors. theta energy: -59.740
Dist. restrs. and SS energy: 6.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -1231.035450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.035450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.483108 (E_RNA)
where:
Base-Base interactions energy: -864.820
where: short stacking energy: -358.267
Base-Backbone interact. energy: -0.565
local terms energy: -367.615377
where:
bonds (distance) C4'-P energy: -69.991
bonds (distance) P-C4' energy: -73.781
flat angles C4'-P-C4' energy: -64.460
flat angles P-C4'-P energy: -52.576
tors. eta vs tors. theta energy: -106.807
Dist. restrs. and SS energy: 1.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 278
Temperature: 0.964286
Total energy: -1170.320402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.320402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.363789 (E_RNA)
where:
Base-Base interactions energy: -831.220
where: short stacking energy: -326.010
Base-Backbone interact. energy: 0.506
local terms energy: -340.650570
where:
bonds (distance) C4'-P energy: -70.380
bonds (distance) P-C4' energy: -64.692
flat angles C4'-P-C4' energy: -71.851
flat angles P-C4'-P energy: -48.004
tors. eta vs tors. theta energy: -85.724
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: 3, replica: 5
=====================================
Write number: 278
Temperature: 1.028571
Total energy: -1118.049372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.049372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.548739 (E_RNA)
where:
Base-Base interactions energy: -785.384
where: short stacking energy: -319.993
Base-Backbone interact. energy: -0.348
local terms energy: -334.290622
where:
bonds (distance) C4'-P energy: -65.459
bonds (distance) P-C4' energy: -65.070
flat angles C4'-P-C4' energy: -66.402
flat angles P-C4'-P energy: -49.078
tors. eta vs tors. theta energy: -88.282
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 278
Temperature: 1.092857
Total energy: -1119.253000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.253000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.410176 (E_RNA)
where:
Base-Base interactions energy: -776.506
where: short stacking energy: -323.252
Base-Backbone interact. energy: 5.314
local terms energy: -349.218307
where:
bonds (distance) C4'-P energy: -72.627
bonds (distance) P-C4' energy: -67.450
flat angles C4'-P-C4' energy: -68.196
flat angles P-C4'-P energy: -52.235
tors. eta vs tors. theta energy: -88.710
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: 5, replica: 3
=====================================
Write number: 278
Temperature: 1.157143
Total energy: -1074.891225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.891225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.030445 (E_RNA)
where:
Base-Base interactions energy: -757.411
where: short stacking energy: -306.570
Base-Backbone interact. energy: 0.921
local terms energy: -321.540431
where:
bonds (distance) C4'-P energy: -59.312
bonds (distance) P-C4' energy: -66.909
flat angles C4'-P-C4' energy: -71.551
flat angles P-C4'-P energy: -41.628
tors. eta vs tors. theta energy: -82.141
Dist. restrs. and SS energy: 3.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 278
Temperature: 1.221429
Total energy: -998.903688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.903688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.759331 (E_RNA)
where:
Base-Base interactions energy: -709.119
where: short stacking energy: -272.903
Base-Backbone interact. energy: -2.689
local terms energy: -290.951114
where:
bonds (distance) C4'-P energy: -55.609
bonds (distance) P-C4' energy: -60.271
flat angles C4'-P-C4' energy: -73.739
flat angles P-C4'-P energy: -34.694
tors. eta vs tors. theta energy: -66.637
Dist. restrs. and SS energy: 3.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 278
Temperature: 1.285714
Total energy: -922.329355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.329355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.005111 (E_RNA)
where:
Base-Base interactions energy: -657.563
where: short stacking energy: -262.412
Base-Backbone interact. energy: -0.381
local terms energy: -270.060701
where:
bonds (distance) C4'-P energy: -60.938
bonds (distance) P-C4' energy: -54.786
flat angles C4'-P-C4' energy: -54.188
flat angles P-C4'-P energy: -36.778
tors. eta vs tors. theta energy: -63.371
Dist. restrs. and SS energy: 5.676 (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: 8
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -813.977995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.977995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.492372 (E_RNA)
where:
Base-Base interactions energy: -577.940
where: short stacking energy: -229.647
Base-Backbone interact. energy: 2.125
local terms energy: -252.676788
where:
bonds (distance) C4'-P energy: -55.182
bonds (distance) P-C4' energy: -48.126
flat angles C4'-P-C4' energy: -54.967
flat angles P-C4'-P energy: -39.056
tors. eta vs tors. theta energy: -55.346
Dist. restrs. and SS energy: 14.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -1236.479210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.479210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.915873 (E_RNA)
where:
Base-Base interactions energy: -845.192
where: short stacking energy: -350.105
Base-Backbone interact. energy: -1.640
local terms energy: -391.238239
where:
bonds (distance) C4'-P energy: -76.933
bonds (distance) P-C4' energy: -71.217
flat angles C4'-P-C4' energy: -76.853
flat angles P-C4'-P energy: -63.897
tors. eta vs tors. theta energy: -102.338
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 279
Temperature: 0.964286
Total energy: -1187.997183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.997183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.523749 (E_RNA)
where:
Base-Base interactions energy: -840.666
where: short stacking energy: -337.702
Base-Backbone interact. energy: -0.079
local terms energy: -348.779129
where:
bonds (distance) C4'-P energy: -70.955
bonds (distance) P-C4' energy: -72.386
flat angles C4'-P-C4' energy: -74.182
flat angles P-C4'-P energy: -47.541
tors. eta vs tors. theta energy: -83.715
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: 3, replica: 5
=====================================
Write number: 279
Temperature: 1.028571
Total energy: -1126.205613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.205613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.260479 (E_RNA)
where:
Base-Base interactions energy: -787.484
where: short stacking energy: -330.649
Base-Backbone interact. energy: -0.240
local terms energy: -340.821874
where:
bonds (distance) C4'-P energy: -55.174
bonds (distance) P-C4' energy: -68.039
flat angles C4'-P-C4' energy: -72.323
flat angles P-C4'-P energy: -53.426
tors. eta vs tors. theta energy: -91.860
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 279
Temperature: 1.092857
Total energy: -1099.159969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.159969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.295612 (E_RNA)
where:
Base-Base interactions energy: -761.370
where: short stacking energy: -326.845
Base-Backbone interact. energy: -0.108
local terms energy: -339.818200
where:
bonds (distance) C4'-P energy: -58.231
bonds (distance) P-C4' energy: -71.824
flat angles C4'-P-C4' energy: -77.673
flat angles P-C4'-P energy: -48.986
tors. eta vs tors. theta energy: -83.105
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: 5, replica: 3
=====================================
Write number: 279
Temperature: 1.157143
Total energy: -1057.395239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.395239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.771209 (E_RNA)
where:
Base-Base interactions energy: -735.139
where: short stacking energy: -296.215
Base-Backbone interact. energy: -1.287
local terms energy: -323.345402
where:
bonds (distance) C4'-P energy: -60.439
bonds (distance) P-C4' energy: -68.067
flat angles C4'-P-C4' energy: -69.872
flat angles P-C4'-P energy: -45.206
tors. eta vs tors. theta energy: -79.762
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: 6, replica: 6
=====================================
Write number: 279
Temperature: 1.221429
Total energy: -994.659041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.659041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.209373 (E_RNA)
where:
Base-Base interactions energy: -693.727
where: short stacking energy: -265.484
Base-Backbone interact. energy: -0.682
local terms energy: -302.800265
where:
bonds (distance) C4'-P energy: -52.299
bonds (distance) P-C4' energy: -62.920
flat angles C4'-P-C4' energy: -62.864
flat angles P-C4'-P energy: -57.346
tors. eta vs tors. theta energy: -67.372
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: 7, replica: 2
=====================================
Write number: 279
Temperature: 1.285714
Total energy: -933.833616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.833616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.153314 (E_RNA)
where:
Base-Base interactions energy: -668.136
where: short stacking energy: -261.854
Base-Backbone interact. energy: -0.062
local terms energy: -274.955218
where:
bonds (distance) C4'-P energy: -58.176
bonds (distance) P-C4' energy: -62.867
flat angles C4'-P-C4' energy: -65.730
flat angles P-C4'-P energy: -20.793
tors. eta vs tors. theta energy: -67.390
Dist. restrs. and SS energy: 9.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -851.217109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -851.217109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.166024 (E_RNA)
where:
Base-Base interactions energy: -603.135
where: short stacking energy: -256.413
Base-Backbone interact. energy: -0.640
local terms energy: -266.391492
where:
bonds (distance) C4'-P energy: -51.063
bonds (distance) P-C4' energy: -48.888
flat angles C4'-P-C4' energy: -59.861
flat angles P-C4'-P energy: -37.757
tors. eta vs tors. theta energy: -68.822
Dist. restrs. and SS energy: 18.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -1244.021755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.021755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.267293 (E_RNA)
where:
Base-Base interactions energy: -868.755
where: short stacking energy: -365.821
Base-Backbone interact. energy: -2.029
local terms energy: -375.483192
where:
bonds (distance) C4'-P energy: -71.446
bonds (distance) P-C4' energy: -61.315
flat angles C4'-P-C4' energy: -85.464
flat angles P-C4'-P energy: -52.949
tors. eta vs tors. theta energy: -104.308
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: 2, replica: 7
=====================================
Write number: 280
Temperature: 0.964286
Total energy: -1192.092108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.092108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.640712 (E_RNA)
where:
Base-Base interactions energy: -839.329
where: short stacking energy: -329.363
Base-Backbone interact. energy: -1.039
local terms energy: -354.569980
where:
bonds (distance) C4'-P energy: -78.152
bonds (distance) P-C4' energy: -60.183
flat angles C4'-P-C4' energy: -74.819
flat angles P-C4'-P energy: -47.507
tors. eta vs tors. theta energy: -93.909
Dist. restrs. and SS energy: 2.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 280
Temperature: 1.028571
Total energy: -1142.345643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.345643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.346282 (E_RNA)
where:
Base-Base interactions energy: -795.262
where: short stacking energy: -334.418
Base-Backbone interact. energy: -1.416
local terms energy: -347.668442
where:
bonds (distance) C4'-P energy: -66.169
bonds (distance) P-C4' energy: -65.199
flat angles C4'-P-C4' energy: -70.595
flat angles P-C4'-P energy: -53.188
tors. eta vs tors. theta energy: -92.518
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: 4, replica: 1
=====================================
Write number: 280
Temperature: 1.092857
Total energy: -1141.773960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.773960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.582326 (E_RNA)
where:
Base-Base interactions energy: -814.164
where: short stacking energy: -353.963
Base-Backbone interact. energy: -0.590
local terms energy: -329.827907
where:
bonds (distance) C4'-P energy: -47.666
bonds (distance) P-C4' energy: -49.822
flat angles C4'-P-C4' energy: -71.300
flat angles P-C4'-P energy: -47.487
tors. eta vs tors. theta energy: -113.553
Dist. restrs. and SS energy: 2.808 (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: 3
=====================================
Write number: 280
Temperature: 1.157143
Total energy: -1030.389228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.389228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.741345 (E_RNA)
where:
Base-Base interactions energy: -721.433
where: short stacking energy: -293.323
Base-Backbone interact. energy: -1.053
local terms energy: -311.255824
where:
bonds (distance) C4'-P energy: -54.046
bonds (distance) P-C4' energy: -57.958
flat angles C4'-P-C4' energy: -69.312
flat angles P-C4'-P energy: -43.851
tors. eta vs tors. theta energy: -86.088
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: 6, replica: 6
=====================================
Write number: 280
Temperature: 1.221429
Total energy: -952.410253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.410253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.719274 (E_RNA)
where:
Base-Base interactions energy: -666.126
where: short stacking energy: -267.873
Base-Backbone interact. energy: -1.550
local terms energy: -291.043364
where:
bonds (distance) C4'-P energy: -67.472
bonds (distance) P-C4' energy: -60.058
flat angles C4'-P-C4' energy: -56.274
flat angles P-C4'-P energy: -37.734
tors. eta vs tors. theta energy: -69.505
Dist. restrs. and SS energy: 6.309 (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: 2
=====================================
Write number: 280
Temperature: 1.285714
Total energy: -925.224155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.224155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.161243 (E_RNA)
where:
Base-Base interactions energy: -670.853
where: short stacking energy: -252.105
Base-Backbone interact. energy: 4.330
local terms energy: -263.638088
where:
bonds (distance) C4'-P energy: -54.234
bonds (distance) P-C4' energy: -59.144
flat angles C4'-P-C4' energy: -57.147
flat angles P-C4'-P energy: -24.156
tors. eta vs tors. theta energy: -68.957
Dist. restrs. and SS energy: 4.937 (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: 8
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -807.453603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.453603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.490732 (E_RNA)
where:
Base-Base interactions energy: -576.805
where: short stacking energy: -228.017
Base-Backbone interact. energy: -2.234
local terms energy: -245.451356
where:
bonds (distance) C4'-P energy: -50.407
bonds (distance) P-C4' energy: -48.926
flat angles C4'-P-C4' energy: -58.153
flat angles P-C4'-P energy: -30.780
tors. eta vs tors. theta energy: -57.186
Dist. restrs. and SS energy: 17.037 (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: 4
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -1234.043867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.043867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.031197 (E_RNA)
where:
Base-Base interactions energy: -867.092
where: short stacking energy: -372.921
Base-Backbone interact. energy: -0.116
local terms energy: -368.822422
where:
bonds (distance) C4'-P energy: -66.686
bonds (distance) P-C4' energy: -70.431
flat angles C4'-P-C4' energy: -75.119
flat angles P-C4'-P energy: -55.410
tors. eta vs tors. theta energy: -101.177
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: 2, replica: 7
=====================================
Write number: 281
Temperature: 0.964286
Total energy: -1197.909734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.909734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.298526 (E_RNA)
where:
Base-Base interactions energy: -840.874
where: short stacking energy: -350.377
Base-Backbone interact. energy: -0.921
local terms energy: -358.503464
where:
bonds (distance) C4'-P energy: -65.563
bonds (distance) P-C4' energy: -71.653
flat angles C4'-P-C4' energy: -74.001
flat angles P-C4'-P energy: -50.960
tors. eta vs tors. theta energy: -96.327
Dist. restrs. and SS energy: 2.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 281
Temperature: 1.028571
Total energy: -1139.292104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.292104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.853510 (E_RNA)
where:
Base-Base interactions energy: -801.109
where: short stacking energy: -339.312
Base-Backbone interact. energy: 4.246
local terms energy: -343.989875
where:
bonds (distance) C4'-P energy: -68.056
bonds (distance) P-C4' energy: -69.010
flat angles C4'-P-C4' energy: -68.090
flat angles P-C4'-P energy: -48.840
tors. eta vs tors. theta energy: -89.993
Dist. restrs. and SS energy: 1.561 (S_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: 281
Temperature: 1.092857
Total energy: -1125.110121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.110121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.281307 (E_RNA)
where:
Base-Base interactions energy: -785.636
where: short stacking energy: -328.725
Base-Backbone interact. energy: -0.574
local terms energy: -340.071017
where:
bonds (distance) C4'-P energy: -63.768
bonds (distance) P-C4' energy: -61.812
flat angles C4'-P-C4' energy: -73.188
flat angles P-C4'-P energy: -47.918
tors. eta vs tors. theta energy: -93.384
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: 5, replica: 3
=====================================
Write number: 281
Temperature: 1.157143
Total energy: -1028.807718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.807718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.246485 (E_RNA)
where:
Base-Base interactions energy: -729.584
where: short stacking energy: -303.989
Base-Backbone interact. energy: -0.402
local terms energy: -303.260163
where:
bonds (distance) C4'-P energy: -56.825
bonds (distance) P-C4' energy: -55.802
flat angles C4'-P-C4' energy: -60.510
flat angles P-C4'-P energy: -41.109
tors. eta vs tors. theta energy: -89.015
Dist. restrs. and SS energy: 4.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 281
Temperature: 1.221429
Total energy: -949.744504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.744504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.773482 (E_RNA)
where:
Base-Base interactions energy: -693.625
where: short stacking energy: -262.812
Base-Backbone interact. energy: -1.659
local terms energy: -258.490196
where:
bonds (distance) C4'-P energy: -43.786
bonds (distance) P-C4' energy: -58.226
flat angles C4'-P-C4' energy: -54.671
flat angles P-C4'-P energy: -38.476
tors. eta vs tors. theta energy: -63.331
Dist. restrs. and SS energy: 4.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 281
Temperature: 1.285714
Total energy: -919.388360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -919.388360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.617130 (E_RNA)
where:
Base-Base interactions energy: -659.706
where: short stacking energy: -256.766
Base-Backbone interact. energy: 0.652
local terms energy: -270.871563
where:
bonds (distance) C4'-P energy: -41.024
bonds (distance) P-C4' energy: -62.062
flat angles C4'-P-C4' energy: -60.470
flat angles P-C4'-P energy: -34.815
tors. eta vs tors. theta energy: -72.501
Dist. restrs. and SS energy: 8.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -775.751365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.751365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.278746 (E_RNA)
where:
Base-Base interactions energy: -563.720
where: short stacking energy: -223.014
Base-Backbone interact. energy: 5.058
local terms energy: -235.616150
where:
bonds (distance) C4'-P energy: -60.972
bonds (distance) P-C4' energy: -56.247
flat angles C4'-P-C4' energy: -46.149
flat angles P-C4'-P energy: -20.733
tors. eta vs tors. theta energy: -51.515
Dist. restrs. and SS energy: 18.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -1230.386229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.386229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.770235 (E_RNA)
where:
Base-Base interactions energy: -875.292
where: short stacking energy: -376.350
Base-Backbone interact. energy: -1.094
local terms energy: -355.511855
where:
bonds (distance) C4'-P energy: -70.773
bonds (distance) P-C4' energy: -63.699
flat angles C4'-P-C4' energy: -72.823
flat angles P-C4'-P energy: -48.253
tors. eta vs tors. theta energy: -99.964
Dist. restrs. and SS energy: 1.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 282
Temperature: 0.964286
Total energy: -1195.981502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.981502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.762883 (E_RNA)
where:
Base-Base interactions energy: -850.056
where: short stacking energy: -343.733
Base-Backbone interact. energy: -1.437
local terms energy: -346.270208
where:
bonds (distance) C4'-P energy: -59.513
bonds (distance) P-C4' energy: -64.508
flat angles C4'-P-C4' energy: -72.895
flat angles P-C4'-P energy: -49.407
tors. eta vs tors. theta energy: -99.947
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: 3, replica: 5
=====================================
Write number: 282
Temperature: 1.028571
Total energy: -1125.066707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.066707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.797083 (E_RNA)
where:
Base-Base interactions energy: -784.083
where: short stacking energy: -308.549
Base-Backbone interact. energy: 0.620
local terms energy: -343.334345
where:
bonds (distance) C4'-P energy: -72.758
bonds (distance) P-C4' energy: -68.309
flat angles C4'-P-C4' energy: -71.169
flat angles P-C4'-P energy: -46.699
tors. eta vs tors. theta energy: -84.399
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 282
Temperature: 1.092857
Total energy: -1108.600671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.600671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.969142 (E_RNA)
where:
Base-Base interactions energy: -792.350
where: short stacking energy: -331.059
Base-Backbone interact. energy: -0.543
local terms energy: -318.076417
where:
bonds (distance) C4'-P energy: -55.129
bonds (distance) P-C4' energy: -61.015
flat angles C4'-P-C4' energy: -70.892
flat angles P-C4'-P energy: -41.237
tors. eta vs tors. theta energy: -89.803
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: 5, replica: 6
=====================================
Write number: 282
Temperature: 1.157143
Total energy: -973.189349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.189349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.673854 (E_RNA)
where:
Base-Base interactions energy: -709.865
where: short stacking energy: -260.172
Base-Backbone interact. energy: 4.032
local terms energy: -275.068101
where:
bonds (distance) C4'-P energy: -45.539
bonds (distance) P-C4' energy: -56.752
flat angles C4'-P-C4' energy: -73.105
flat angles P-C4'-P energy: -36.993
tors. eta vs tors. theta energy: -62.679
Dist. restrs. and SS energy: 5.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 282
Temperature: 1.221429
Total energy: -1003.321705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.321705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.377861 (E_RNA)
where:
Base-Base interactions energy: -714.555
where: short stacking energy: -292.148
Base-Backbone interact. energy: -0.380
local terms energy: -291.443075
where:
bonds (distance) C4'-P energy: -50.780
bonds (distance) P-C4' energy: -63.400
flat angles C4'-P-C4' energy: -64.160
flat angles P-C4'-P energy: -36.203
tors. eta vs tors. theta energy: -76.900
Dist. restrs. and SS energy: 3.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 282
Temperature: 1.285714
Total energy: -902.262807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.262807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.736221 (E_RNA)
where:
Base-Base interactions energy: -651.157
where: short stacking energy: -244.991
Base-Backbone interact. energy: -0.235
local terms energy: -259.597094
where:
bonds (distance) C4'-P energy: -45.435
bonds (distance) P-C4' energy: -49.505
flat angles C4'-P-C4' energy: -58.781
flat angles P-C4'-P energy: -33.445
tors. eta vs tors. theta energy: -72.431
Dist. restrs. and SS energy: 7.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -821.496869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -821.496869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.316680 (E_RNA)
where:
Base-Base interactions energy: -563.824
where: short stacking energy: -216.500
Base-Backbone interact. energy: -1.665
local terms energy: -267.827193
where:
bonds (distance) C4'-P energy: -60.258
bonds (distance) P-C4' energy: -59.803
flat angles C4'-P-C4' energy: -55.518
flat angles P-C4'-P energy: -29.895
tors. eta vs tors. theta energy: -62.353
Dist. restrs. and SS energy: 11.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -1225.460175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1225.460175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.846256 (E_RNA)
where:
Base-Base interactions energy: -858.584
where: short stacking energy: -354.979
Base-Backbone interact. energy: -1.872
local terms energy: -366.389908
where:
bonds (distance) C4'-P energy: -67.246
bonds (distance) P-C4' energy: -74.110
flat angles C4'-P-C4' energy: -76.110
flat angles P-C4'-P energy: -54.726
tors. eta vs tors. theta energy: -94.199
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: 2, replica: 7
=====================================
Write number: 283
Temperature: 0.964286
Total energy: -1185.106973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.106973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.926037 (E_RNA)
where:
Base-Base interactions energy: -835.785
where: short stacking energy: -342.444
Base-Backbone interact. energy: -1.287
local terms energy: -349.853489
where:
bonds (distance) C4'-P energy: -56.655
bonds (distance) P-C4' energy: -67.917
flat angles C4'-P-C4' energy: -73.800
flat angles P-C4'-P energy: -54.929
tors. eta vs tors. theta energy: -96.552
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: 3, replica: 5
=====================================
Write number: 283
Temperature: 1.028571
Total energy: -1138.681024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.681024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.668556 (E_RNA)
where:
Base-Base interactions energy: -813.378
where: short stacking energy: -347.553
Base-Backbone interact. energy: -1.139
local terms energy: -326.987611
where:
bonds (distance) C4'-P energy: -55.800
bonds (distance) P-C4' energy: -61.602
flat angles C4'-P-C4' energy: -67.105
flat angles P-C4'-P energy: -46.750
tors. eta vs tors. theta energy: -95.731
Dist. restrs. and SS energy: 1.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 283
Temperature: 1.092857
Total energy: -1132.939784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.939784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.475210 (E_RNA)
where:
Base-Base interactions energy: -808.455
where: short stacking energy: -347.793
Base-Backbone interact. energy: -1.299
local terms energy: -325.720982
where:
bonds (distance) C4'-P energy: -59.078
bonds (distance) P-C4' energy: -57.022
flat angles C4'-P-C4' energy: -75.497
flat angles P-C4'-P energy: -35.174
tors. eta vs tors. theta energy: -98.951
Dist. restrs. and SS energy: 2.535 (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: 283
Temperature: 1.157143
Total energy: -956.454208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.454208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.172558 (E_RNA)
where:
Base-Base interactions energy: -680.259
where: short stacking energy: -251.800
Base-Backbone interact. energy: -0.581
local terms energy: -281.332156
where:
bonds (distance) C4'-P energy: -51.825
bonds (distance) P-C4' energy: -63.631
flat angles C4'-P-C4' energy: -59.648
flat angles P-C4'-P energy: -38.920
tors. eta vs tors. theta energy: -67.308
Dist. restrs. and SS energy: 5.718 (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: 3
=====================================
Write number: 283
Temperature: 1.221429
Total energy: -956.708273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -956.708273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.910124 (E_RNA)
where:
Base-Base interactions energy: -672.824
where: short stacking energy: -275.219
Base-Backbone interact. energy: -0.326
local terms energy: -287.760437
where:
bonds (distance) C4'-P energy: -50.440
bonds (distance) P-C4' energy: -62.863
flat angles C4'-P-C4' energy: -65.905
flat angles P-C4'-P energy: -34.011
tors. eta vs tors. theta energy: -74.541
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: 7, replica: 2
=====================================
Write number: 283
Temperature: 1.285714
Total energy: -901.848626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.848626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.216518 (E_RNA)
where:
Base-Base interactions energy: -654.480
where: short stacking energy: -253.908
Base-Backbone interact. energy: 6.784
local terms energy: -261.520453
where:
bonds (distance) C4'-P energy: -57.163
bonds (distance) P-C4' energy: -59.115
flat angles C4'-P-C4' energy: -52.713
flat angles P-C4'-P energy: -27.687
tors. eta vs tors. theta energy: -64.843
Dist. restrs. and SS energy: 7.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -791.780200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -791.780200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.300929 (E_RNA)
where:
Base-Base interactions energy: -566.384
where: short stacking energy: -234.255
Base-Backbone interact. energy: -1.222
local terms energy: -245.694358
where:
bonds (distance) C4'-P energy: -58.608
bonds (distance) P-C4' energy: -51.372
flat angles C4'-P-C4' energy: -47.158
flat angles P-C4'-P energy: -37.464
tors. eta vs tors. theta energy: -51.092
Dist. restrs. and SS energy: 21.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -1206.644939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.644939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.563379 (E_RNA)
where:
Base-Base interactions energy: -855.513
where: short stacking energy: -366.674
Base-Backbone interact. energy: -0.063
local terms energy: -352.987892
where:
bonds (distance) C4'-P energy: -57.321
bonds (distance) P-C4' energy: -62.412
flat angles C4'-P-C4' energy: -74.967
flat angles P-C4'-P energy: -58.196
tors. eta vs tors. theta energy: -100.091
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: 2, replica: 7
=====================================
Write number: 284
Temperature: 0.964286
Total energy: -1185.415421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.415421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.483074 (E_RNA)
where:
Base-Base interactions energy: -831.958
where: short stacking energy: -355.815
Base-Backbone interact. energy: -0.647
local terms energy: -354.878569
where:
bonds (distance) C4'-P energy: -65.711
bonds (distance) P-C4' energy: -66.896
flat angles C4'-P-C4' energy: -72.996
flat angles P-C4'-P energy: -52.350
tors. eta vs tors. theta energy: -96.924
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: 3, replica: 5
=====================================
Write number: 284
Temperature: 1.028571
Total energy: -1139.337964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.337964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.533485 (E_RNA)
where:
Base-Base interactions energy: -797.618
where: short stacking energy: -334.579
Base-Backbone interact. energy: -1.053
local terms energy: -342.862728
where:
bonds (distance) C4'-P energy: -60.046
bonds (distance) P-C4' energy: -57.399
flat angles C4'-P-C4' energy: -77.104
flat angles P-C4'-P energy: -58.103
tors. eta vs tors. theta energy: -90.210
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: 4, replica: 1
=====================================
Write number: 284
Temperature: 1.092857
Total energy: -1106.639687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.639687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.490720 (E_RNA)
where:
Base-Base interactions energy: -784.661
where: short stacking energy: -321.642
Base-Backbone interact. energy: -0.342
local terms energy: -323.487643
where:
bonds (distance) C4'-P energy: -59.542
bonds (distance) P-C4' energy: -56.389
flat angles C4'-P-C4' energy: -74.272
flat angles P-C4'-P energy: -49.172
tors. eta vs tors. theta energy: -84.113
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: 5, replica: 6
=====================================
Write number: 284
Temperature: 1.157143
Total energy: -991.391584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -991.391584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.330102 (E_RNA)
where:
Base-Base interactions energy: -714.835
where: short stacking energy: -294.566
Base-Backbone interact. energy: 6.307
local terms energy: -287.801446
where:
bonds (distance) C4'-P energy: -54.581
bonds (distance) P-C4' energy: -60.277
flat angles C4'-P-C4' energy: -66.435
flat angles P-C4'-P energy: -34.719
tors. eta vs tors. theta energy: -71.790
Dist. restrs. and SS energy: 4.939 (S_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: 284
Temperature: 1.221429
Total energy: -951.265928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.265928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.467729 (E_RNA)
where:
Base-Base interactions energy: -677.675
where: short stacking energy: -283.838
Base-Backbone interact. energy: -0.331
local terms energy: -280.461655
where:
bonds (distance) C4'-P energy: -53.761
bonds (distance) P-C4' energy: -59.154
flat angles C4'-P-C4' energy: -61.599
flat angles P-C4'-P energy: -27.952
tors. eta vs tors. theta energy: -77.996
Dist. restrs. and SS energy: 7.202 (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: 2
=====================================
Write number: 284
Temperature: 1.285714
Total energy: -871.366275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -871.366275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.642301 (E_RNA)
where:
Base-Base interactions energy: -628.740
where: short stacking energy: -241.965
Base-Backbone interact. energy: -0.811
local terms energy: -251.313753
where:
bonds (distance) C4'-P energy: -51.762
bonds (distance) P-C4' energy: -56.726
flat angles C4'-P-C4' energy: -56.470
flat angles P-C4'-P energy: -27.702
tors. eta vs tors. theta energy: -58.654
Dist. restrs. and SS energy: 9.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -805.979325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.979325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.095106 (E_RNA)
where:
Base-Base interactions energy: -565.177
where: short stacking energy: -220.344
Base-Backbone interact. energy: 3.092
local terms energy: -257.009441
where:
bonds (distance) C4'-P energy: -68.467
bonds (distance) P-C4' energy: -44.707
flat angles C4'-P-C4' energy: -58.276
flat angles P-C4'-P energy: -32.962
tors. eta vs tors. theta energy: -52.597
Dist. restrs. and SS energy: 13.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -1210.556991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.556991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.812569 (E_RNA)
where:
Base-Base interactions energy: -860.396
where: short stacking energy: -370.531
Base-Backbone interact. energy: -0.240
local terms energy: -352.177392
where:
bonds (distance) C4'-P energy: -51.489
bonds (distance) P-C4' energy: -79.688
flat angles C4'-P-C4' energy: -75.552
flat angles P-C4'-P energy: -50.620
tors. eta vs tors. theta energy: -94.829
Dist. restrs. and SS energy: 2.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 285
Temperature: 0.964286
Total energy: -1203.529549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.529549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.433808 (E_RNA)
where:
Base-Base interactions energy: -847.398
where: short stacking energy: -346.885
Base-Backbone interact. energy: -2.344
local terms energy: -355.691978
where:
bonds (distance) C4'-P energy: -71.142
bonds (distance) P-C4' energy: -72.175
flat angles C4'-P-C4' energy: -68.292
flat angles P-C4'-P energy: -47.918
tors. eta vs tors. theta energy: -96.165
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: 3, replica: 5
=====================================
Write number: 285
Temperature: 1.028571
Total energy: -1162.088499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.088499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.012783 (E_RNA)
where:
Base-Base interactions energy: -819.555
where: short stacking energy: -338.063
Base-Backbone interact. energy: 5.785
local terms energy: -349.243059
where:
bonds (distance) C4'-P energy: -69.436
bonds (distance) P-C4' energy: -56.258
flat angles C4'-P-C4' energy: -83.400
flat angles P-C4'-P energy: -48.685
tors. eta vs tors. theta energy: -91.464
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: 4, replica: 1
=====================================
Write number: 285
Temperature: 1.092857
Total energy: -1114.549951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.549951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.650814 (E_RNA)
where:
Base-Base interactions energy: -807.245
where: short stacking energy: -341.949
Base-Backbone interact. energy: -0.779
local terms energy: -307.626403
where:
bonds (distance) C4'-P energy: -52.424
bonds (distance) P-C4' energy: -58.412
flat angles C4'-P-C4' energy: -72.598
flat angles P-C4'-P energy: -37.776
tors. eta vs tors. theta energy: -86.417
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: 5, replica: 6
=====================================
Write number: 285
Temperature: 1.157143
Total energy: -1026.975034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.975034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.952945 (E_RNA)
where:
Base-Base interactions energy: -718.263
where: short stacking energy: -265.457
Base-Backbone interact. energy: 2.792
local terms energy: -314.482371
where:
bonds (distance) C4'-P energy: -66.848
bonds (distance) P-C4' energy: -63.419
flat angles C4'-P-C4' energy: -69.000
flat angles P-C4'-P energy: -45.301
tors. eta vs tors. theta energy: -69.914
Dist. restrs. and SS energy: 2.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 285
Temperature: 1.221429
Total energy: -966.110688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.110688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.530217 (E_RNA)
where:
Base-Base interactions energy: -684.328
where: short stacking energy: -270.579
Base-Backbone interact. energy: -0.581
local terms energy: -287.621224
where:
bonds (distance) C4'-P energy: -53.183
bonds (distance) P-C4' energy: -60.207
flat angles C4'-P-C4' energy: -58.586
flat angles P-C4'-P energy: -38.032
tors. eta vs tors. theta energy: -77.613
Dist. restrs. and SS energy: 6.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 285
Temperature: 1.285714
Total energy: -914.518861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.518861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.543697 (E_RNA)
where:
Base-Base interactions energy: -652.911
where: short stacking energy: -267.245
Base-Backbone interact. energy: -1.948
local terms energy: -270.684778
where:
bonds (distance) C4'-P energy: -50.138
bonds (distance) P-C4' energy: -53.080
flat angles C4'-P-C4' energy: -63.735
flat angles P-C4'-P energy: -34.022
tors. eta vs tors. theta energy: -69.709
Dist. restrs. and SS energy: 11.025 (S_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: 285
Temperature: 1.350000
Total energy: -816.231108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.231108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.194855 (E_RNA)
where:
Base-Base interactions energy: -555.781
where: short stacking energy: -218.089
Base-Backbone interact. energy: 0.258
local terms energy: -274.671829
where:
bonds (distance) C4'-P energy: -58.814
bonds (distance) P-C4' energy: -68.757
flat angles C4'-P-C4' energy: -58.364
flat angles P-C4'-P energy: -35.038
tors. eta vs tors. theta energy: -53.699
Dist. restrs. and SS energy: 13.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -1216.884259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.884259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.491008 (E_RNA)
where:
Base-Base interactions energy: -866.702
where: short stacking energy: -368.012
Base-Backbone interact. energy: -0.259
local terms energy: -351.529589
where:
bonds (distance) C4'-P energy: -61.982
bonds (distance) P-C4' energy: -61.413
flat angles C4'-P-C4' energy: -75.293
flat angles P-C4'-P energy: -60.863
tors. eta vs tors. theta energy: -91.979
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: 2, replica: 7
=====================================
Write number: 286
Temperature: 0.964286
Total energy: -1172.112481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.112481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.824816 (E_RNA)
where:
Base-Base interactions energy: -831.946
where: short stacking energy: -336.109
Base-Backbone interact. energy: -0.363
local terms energy: -341.515128
where:
bonds (distance) C4'-P energy: -67.117
bonds (distance) P-C4' energy: -53.340
flat angles C4'-P-C4' energy: -70.373
flat angles P-C4'-P energy: -54.769
tors. eta vs tors. theta energy: -95.916
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: 3, replica: 5
=====================================
Write number: 286
Temperature: 1.028571
Total energy: -1121.778791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.778791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.212924 (E_RNA)
where:
Base-Base interactions energy: -785.808
where: short stacking energy: -322.389
Base-Backbone interact. energy: -1.166
local terms energy: -337.238565
where:
bonds (distance) C4'-P energy: -65.776
bonds (distance) P-C4' energy: -66.342
flat angles C4'-P-C4' energy: -75.194
flat angles P-C4'-P energy: -46.292
tors. eta vs tors. theta energy: -83.633
Dist. restrs. and SS energy: 2.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 286
Temperature: 1.092857
Total energy: -1106.033990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.033990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.618942 (E_RNA)
where:
Base-Base interactions energy: -780.978
where: short stacking energy: -330.568
Base-Backbone interact. energy: -0.125
local terms energy: -326.515487
where:
bonds (distance) C4'-P energy: -48.235
bonds (distance) P-C4' energy: -71.266
flat angles C4'-P-C4' energy: -70.950
flat angles P-C4'-P energy: -46.270
tors. eta vs tors. theta energy: -89.794
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: 5, replica: 6
=====================================
Write number: 286
Temperature: 1.157143
Total energy: -993.222066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.222066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.541640 (E_RNA)
where:
Base-Base interactions energy: -706.567
where: short stacking energy: -268.261
Base-Backbone interact. energy: -0.650
local terms energy: -289.324340
where:
bonds (distance) C4'-P energy: -49.091
bonds (distance) P-C4' energy: -59.662
flat angles C4'-P-C4' energy: -66.690
flat angles P-C4'-P energy: -42.879
tors. eta vs tors. theta energy: -71.003
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: 6, replica: 3
=====================================
Write number: 286
Temperature: 1.221429
Total energy: -941.402819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -941.402819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.337739 (E_RNA)
where:
Base-Base interactions energy: -665.674
where: short stacking energy: -267.362
Base-Backbone interact. energy: -0.595
local terms energy: -279.069140
where:
bonds (distance) C4'-P energy: -57.319
bonds (distance) P-C4' energy: -51.028
flat angles C4'-P-C4' energy: -57.664
flat angles P-C4'-P energy: -40.748
tors. eta vs tors. theta energy: -72.310
Dist. restrs. and SS energy: 3.935 (S_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: 1.285714
Total energy: -923.888908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -923.888908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.615744 (E_RNA)
where:
Base-Base interactions energy: -655.125
where: short stacking energy: -267.299
Base-Backbone interact. energy: 0.404
local terms energy: -277.895174
where:
bonds (distance) C4'-P energy: -54.066
bonds (distance) P-C4' energy: -52.746
flat angles C4'-P-C4' energy: -60.407
flat angles P-C4'-P energy: -33.513
tors. eta vs tors. theta energy: -77.163
Dist. restrs. and SS energy: 8.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -798.822936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.822936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.335119 (E_RNA)
where:
Base-Base interactions energy: -564.840
where: short stacking energy: -228.111
Base-Backbone interact. energy: -1.542
local terms energy: -252.953022
where:
bonds (distance) C4'-P energy: -51.449
bonds (distance) P-C4' energy: -61.566
flat angles C4'-P-C4' energy: -61.856
flat angles P-C4'-P energy: -26.371
tors. eta vs tors. theta energy: -51.711
Dist. restrs. and SS energy: 20.512 (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: 4
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -1219.322336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.322336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.462381 (E_RNA)
where:
Base-Base interactions energy: -849.294
where: short stacking energy: -363.469
Base-Backbone interact. energy: -0.244
local terms energy: -371.924233
where:
bonds (distance) C4'-P energy: -70.432
bonds (distance) P-C4' energy: -74.922
flat angles C4'-P-C4' energy: -78.403
flat angles P-C4'-P energy: -52.037
tors. eta vs tors. theta energy: -96.131
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 287
Temperature: 0.964286
Total energy: -1153.286529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.286529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.376409 (E_RNA)
where:
Base-Base interactions energy: -797.700
where: short stacking energy: -336.927
Base-Backbone interact. energy: -0.191
local terms energy: -357.485154
where:
bonds (distance) C4'-P energy: -72.321
bonds (distance) P-C4' energy: -75.881
flat angles C4'-P-C4' energy: -73.732
flat angles P-C4'-P energy: -43.609
tors. eta vs tors. theta energy: -91.942
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: 3, replica: 7
=====================================
Write number: 287
Temperature: 1.028571
Total energy: -1159.943071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.943071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.331686 (E_RNA)
where:
Base-Base interactions energy: -828.931
where: short stacking energy: -322.586
Base-Backbone interact. energy: 0.086
local terms energy: -333.487110
where:
bonds (distance) C4'-P energy: -65.029
bonds (distance) P-C4' energy: -63.778
flat angles C4'-P-C4' energy: -67.235
flat angles P-C4'-P energy: -51.047
tors. eta vs tors. theta energy: -86.398
Dist. restrs. and SS energy: 2.389 (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: 1
=====================================
Write number: 287
Temperature: 1.092857
Total energy: -1090.483925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.483925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.027789 (E_RNA)
where:
Base-Base interactions energy: -768.095
where: short stacking energy: -315.448
Base-Backbone interact. energy: -1.749
local terms energy: -322.183247
where:
bonds (distance) C4'-P energy: -65.587
bonds (distance) P-C4' energy: -59.703
flat angles C4'-P-C4' energy: -60.651
flat angles P-C4'-P energy: -48.853
tors. eta vs tors. theta energy: -87.388
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: 287
Temperature: 1.157143
Total energy: -983.226423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.226423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.889761 (E_RNA)
where:
Base-Base interactions energy: -691.411
where: short stacking energy: -273.395
Base-Backbone interact. energy: 3.721
local terms energy: -301.199856
where:
bonds (distance) C4'-P energy: -55.524
bonds (distance) P-C4' energy: -70.561
flat angles C4'-P-C4' energy: -60.068
flat angles P-C4'-P energy: -40.947
tors. eta vs tors. theta energy: -74.100
Dist. restrs. and SS energy: 5.663 (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: 2
=====================================
Write number: 287
Temperature: 1.221429
Total energy: -983.575434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.575434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.800290 (E_RNA)
where:
Base-Base interactions energy: -701.039
where: short stacking energy: -274.305
Base-Backbone interact. energy: -0.914
local terms energy: -290.847241
where:
bonds (distance) C4'-P energy: -51.409
bonds (distance) P-C4' energy: -68.198
flat angles C4'-P-C4' energy: -64.880
flat angles P-C4'-P energy: -33.886
tors. eta vs tors. theta energy: -72.474
Dist. restrs. and SS energy: 9.225 (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: 287
Temperature: 1.285714
Total energy: -925.803889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.803889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.018800 (E_RNA)
where:
Base-Base interactions energy: -658.279
where: short stacking energy: -249.241
Base-Backbone interact. energy: -0.829
local terms energy: -269.911458
where:
bonds (distance) C4'-P energy: -43.680
bonds (distance) P-C4' energy: -68.404
flat angles C4'-P-C4' energy: -60.636
flat angles P-C4'-P energy: -33.858
tors. eta vs tors. theta energy: -63.334
Dist. restrs. and SS energy: 3.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -803.098157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.098157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.517801 (E_RNA)
where:
Base-Base interactions energy: -570.482
where: short stacking energy: -235.735
Base-Backbone interact. energy: 0.889
local terms energy: -245.925254
where:
bonds (distance) C4'-P energy: -41.909
bonds (distance) P-C4' energy: -65.851
flat angles C4'-P-C4' energy: -52.904
flat angles P-C4'-P energy: -27.789
tors. eta vs tors. theta energy: -57.471
Dist. restrs. and SS energy: 12.420 (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: 4
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -1214.303319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.303319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.681135 (E_RNA)
where:
Base-Base interactions energy: -879.982
where: short stacking energy: -367.910
Base-Backbone interact. energy: -0.530
local terms energy: -335.168788
where:
bonds (distance) C4'-P energy: -62.920
bonds (distance) P-C4' energy: -54.913
flat angles C4'-P-C4' energy: -67.112
flat angles P-C4'-P energy: -49.176
tors. eta vs tors. theta energy: -101.048
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: 2, replica: 5
=====================================
Write number: 288
Temperature: 0.964286
Total energy: -1154.763339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.763339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.702952 (E_RNA)
where:
Base-Base interactions energy: -820.009
where: short stacking energy: -335.026
Base-Backbone interact. energy: -0.417
local terms energy: -336.277165
where:
bonds (distance) C4'-P energy: -67.313
bonds (distance) P-C4' energy: -63.319
flat angles C4'-P-C4' energy: -72.729
flat angles P-C4'-P energy: -40.679
tors. eta vs tors. theta energy: -92.237
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 288
Temperature: 1.028571
Total energy: -1167.450145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.450145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.769016 (E_RNA)
where:
Base-Base interactions energy: -845.508
where: short stacking energy: -336.943
Base-Backbone interact. energy: -1.786
local terms energy: -321.474476
where:
bonds (distance) C4'-P energy: -59.783
bonds (distance) P-C4' energy: -62.904
flat angles C4'-P-C4' energy: -67.386
flat angles P-C4'-P energy: -38.807
tors. eta vs tors. theta energy: -92.594
Dist. restrs. and SS energy: 1.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 288
Temperature: 1.092857
Total energy: -1103.807173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.807173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.159462 (E_RNA)
where:
Base-Base interactions energy: -784.933
where: short stacking energy: -331.577
Base-Backbone interact. energy: 0.544
local terms energy: -321.769979
where:
bonds (distance) C4'-P energy: -48.834
bonds (distance) P-C4' energy: -63.995
flat angles C4'-P-C4' energy: -70.469
flat angles P-C4'-P energy: -50.567
tors. eta vs tors. theta energy: -87.906
Dist. restrs. and SS energy: 2.352 (S_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: 288
Temperature: 1.157143
Total energy: -1018.590277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.590277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.583070 (E_RNA)
where:
Base-Base interactions energy: -723.039
where: short stacking energy: -289.101
Base-Backbone interact. energy: 4.017
local terms energy: -302.560964
where:
bonds (distance) C4'-P energy: -62.310
bonds (distance) P-C4' energy: -53.636
flat angles C4'-P-C4' energy: -68.309
flat angles P-C4'-P energy: -39.851
tors. eta vs tors. theta energy: -78.455
Dist. restrs. and SS energy: 2.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 288
Temperature: 1.221429
Total energy: -971.322563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.322563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.959667 (E_RNA)
where:
Base-Base interactions energy: -666.721
where: short stacking energy: -268.208
Base-Backbone interact. energy: -1.156
local terms energy: -312.083417
where:
bonds (distance) C4'-P energy: -59.471
bonds (distance) P-C4' energy: -67.124
flat angles C4'-P-C4' energy: -65.566
flat angles P-C4'-P energy: -35.155
tors. eta vs tors. theta energy: -84.769
Dist. restrs. and SS energy: 8.637 (S_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: 288
Temperature: 1.285714
Total energy: -935.158651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -935.158651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.827466 (E_RNA)
where:
Base-Base interactions energy: -671.514
where: short stacking energy: -261.026
Base-Backbone interact. energy: 0.974
local terms energy: -268.288028
where:
bonds (distance) C4'-P energy: -49.824
bonds (distance) P-C4' energy: -62.777
flat angles C4'-P-C4' energy: -55.978
flat angles P-C4'-P energy: -27.660
tors. eta vs tors. theta energy: -72.050
Dist. restrs. and SS energy: 3.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -759.871407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -759.871407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -776.047725 (E_RNA)
where:
Base-Base interactions energy: -532.998
where: short stacking energy: -216.258
Base-Backbone interact. energy: 1.981
local terms energy: -245.029891
where:
bonds (distance) C4'-P energy: -43.615
bonds (distance) P-C4' energy: -57.419
flat angles C4'-P-C4' energy: -62.997
flat angles P-C4'-P energy: -36.568
tors. eta vs tors. theta energy: -44.431
Dist. restrs. and SS energy: 16.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -1209.716167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.716167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.289418 (E_RNA)
where:
Base-Base interactions energy: -863.392
where: short stacking energy: -356.398
Base-Backbone interact. energy: -0.398
local terms energy: -348.499353
where:
bonds (distance) C4'-P energy: -60.681
bonds (distance) P-C4' energy: -60.873
flat angles C4'-P-C4' energy: -79.017
flat angles P-C4'-P energy: -51.481
tors. eta vs tors. theta energy: -96.447
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: 2, replica: 5
=====================================
Write number: 289
Temperature: 0.964286
Total energy: -1192.073819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.073819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.626725 (E_RNA)
where:
Base-Base interactions energy: -830.136
where: short stacking energy: -358.329
Base-Backbone interact. energy: -2.880
local terms energy: -360.610568
where:
bonds (distance) C4'-P energy: -65.438
bonds (distance) P-C4' energy: -64.745
flat angles C4'-P-C4' energy: -70.464
flat angles P-C4'-P energy: -59.668
tors. eta vs tors. theta energy: -100.295
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: 3, replica: 7
=====================================
Write number: 289
Temperature: 1.028571
Total energy: -1185.286654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.286654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.425634 (E_RNA)
where:
Base-Base interactions energy: -840.755
where: short stacking energy: -350.869
Base-Backbone interact. energy: 0.233
local terms energy: -346.903462
where:
bonds (distance) C4'-P energy: -62.378
bonds (distance) P-C4' energy: -63.434
flat angles C4'-P-C4' energy: -70.461
flat angles P-C4'-P energy: -55.101
tors. eta vs tors. theta energy: -95.529
Dist. restrs. and SS energy: 2.139 (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: 1
=====================================
Write number: 289
Temperature: 1.092857
Total energy: -1114.977700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.977700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.336210 (E_RNA)
where:
Base-Base interactions energy: -790.270
where: short stacking energy: -326.402
Base-Backbone interact. energy: 1.192
local terms energy: -327.258920
where:
bonds (distance) C4'-P energy: -64.671
bonds (distance) P-C4' energy: -60.339
flat angles C4'-P-C4' energy: -70.077
flat angles P-C4'-P energy: -45.455
tors. eta vs tors. theta energy: -86.717
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: 289
Temperature: 1.157143
Total energy: -966.702302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.702302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -972.321045 (E_RNA)
where:
Base-Base interactions energy: -686.625
where: short stacking energy: -271.569
Base-Backbone interact. energy: -0.892
local terms energy: -284.803832
where:
bonds (distance) C4'-P energy: -58.883
bonds (distance) P-C4' energy: -54.326
flat angles C4'-P-C4' energy: -64.509
flat angles P-C4'-P energy: -44.925
tors. eta vs tors. theta energy: -62.161
Dist. restrs. and SS energy: 5.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 289
Temperature: 1.221429
Total energy: -972.290682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.290682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.723211 (E_RNA)
where:
Base-Base interactions energy: -696.193
where: short stacking energy: -263.386
Base-Backbone interact. energy: -1.148
local terms energy: -278.382175
where:
bonds (distance) C4'-P energy: -45.855
bonds (distance) P-C4' energy: -70.569
flat angles C4'-P-C4' energy: -56.461
flat angles P-C4'-P energy: -31.597
tors. eta vs tors. theta energy: -73.901
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: 7, replica: 2
=====================================
Write number: 289
Temperature: 1.285714
Total energy: -925.582636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.582636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.220746 (E_RNA)
where:
Base-Base interactions energy: -675.387
where: short stacking energy: -275.744
Base-Backbone interact. energy: -0.133
local terms energy: -264.700629
where:
bonds (distance) C4'-P energy: -42.020
bonds (distance) P-C4' energy: -56.962
flat angles C4'-P-C4' energy: -56.933
flat angles P-C4'-P energy: -33.733
tors. eta vs tors. theta energy: -75.053
Dist. restrs. and SS energy: 14.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -789.258975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.258975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.557316 (E_RNA)
where:
Base-Base interactions energy: -580.272
where: short stacking energy: -243.697
Base-Backbone interact. energy: -1.393
local terms energy: -223.892406
where:
bonds (distance) C4'-P energy: -49.502
bonds (distance) P-C4' energy: -49.618
flat angles C4'-P-C4' energy: -50.511
flat angles P-C4'-P energy: -16.485
tors. eta vs tors. theta energy: -57.777
Dist. restrs. and SS energy: 16.298 (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: 4
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -1213.901800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.901800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.314222 (E_RNA)
where:
Base-Base interactions energy: -877.122
where: short stacking energy: -370.043
Base-Backbone interact. energy: 1.660
local terms energy: -339.852215
where:
bonds (distance) C4'-P energy: -59.472
bonds (distance) P-C4' energy: -66.466
flat angles C4'-P-C4' energy: -70.898
flat angles P-C4'-P energy: -51.105
tors. eta vs tors. theta energy: -91.911
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 290
Temperature: 0.964286
Total energy: -1166.337141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.337141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.370541 (E_RNA)
where:
Base-Base interactions energy: -822.650
where: short stacking energy: -349.009
Base-Backbone interact. energy: -1.275
local terms energy: -344.445345
where:
bonds (distance) C4'-P energy: -57.825
bonds (distance) P-C4' energy: -74.935
flat angles C4'-P-C4' energy: -70.509
flat angles P-C4'-P energy: -41.891
tors. eta vs tors. theta energy: -99.284
Dist. restrs. and SS energy: 2.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 290
Temperature: 1.028571
Total energy: -1184.542224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.542224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.081393 (E_RNA)
where:
Base-Base interactions energy: -847.715
where: short stacking energy: -354.991
Base-Backbone interact. energy: -0.402
local terms energy: -337.964044
where:
bonds (distance) C4'-P energy: -58.135
bonds (distance) P-C4' energy: -60.264
flat angles C4'-P-C4' energy: -68.582
flat angles P-C4'-P energy: -53.002
tors. eta vs tors. theta energy: -97.981
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: 4, replica: 1
=====================================
Write number: 290
Temperature: 1.092857
Total energy: -1104.199450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.199450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.225819 (E_RNA)
where:
Base-Base interactions energy: -787.781
where: short stacking energy: -317.941
Base-Backbone interact. energy: -0.267
local terms energy: -318.177015
where:
bonds (distance) C4'-P energy: -56.722
bonds (distance) P-C4' energy: -50.252
flat angles C4'-P-C4' energy: -78.333
flat angles P-C4'-P energy: -44.045
tors. eta vs tors. theta energy: -88.825
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 290
Temperature: 1.157143
Total energy: -995.930679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.930679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.367396 (E_RNA)
where:
Base-Base interactions energy: -709.285
where: short stacking energy: -292.002
Base-Backbone interact. energy: 2.704
local terms energy: -291.786774
where:
bonds (distance) C4'-P energy: -57.531
bonds (distance) P-C4' energy: -55.594
flat angles C4'-P-C4' energy: -66.712
flat angles P-C4'-P energy: -39.634
tors. eta vs tors. theta energy: -72.316
Dist. restrs. and SS energy: 2.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 290
Temperature: 1.221429
Total energy: -993.037371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.037371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.519854 (E_RNA)
where:
Base-Base interactions energy: -696.589
where: short stacking energy: -273.638
Base-Backbone interact. energy: -0.814
local terms energy: -299.116829
where:
bonds (distance) C4'-P energy: -56.170
bonds (distance) P-C4' energy: -49.147
flat angles C4'-P-C4' energy: -71.518
flat angles P-C4'-P energy: -52.983
tors. eta vs tors. theta energy: -69.299
Dist. restrs. and SS energy: 3.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 290
Temperature: 1.285714
Total energy: -940.556952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.556952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.867666 (E_RNA)
where:
Base-Base interactions energy: -675.717
where: short stacking energy: -274.058
Base-Backbone interact. energy: -0.403
local terms energy: -272.746970
where:
bonds (distance) C4'-P energy: -51.951
bonds (distance) P-C4' energy: -55.485
flat angles C4'-P-C4' energy: -62.813
flat angles P-C4'-P energy: -27.307
tors. eta vs tors. theta energy: -75.191
Dist. restrs. and SS energy: 8.311 (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: 8
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -799.571064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.571064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.937387 (E_RNA)
where:
Base-Base interactions energy: -565.196
where: short stacking energy: -242.787
Base-Backbone interact. energy: 0.059
local terms energy: -251.800143
where:
bonds (distance) C4'-P energy: -43.908
bonds (distance) P-C4' energy: -48.758
flat angles C4'-P-C4' energy: -62.174
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -76.420
Dist. restrs. and SS energy: 17.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -1208.787870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.787870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.796858 (E_RNA)
where:
Base-Base interactions energy: -857.934
where: short stacking energy: -361.670
Base-Backbone interact. energy: 0.152
local terms energy: -353.015151
where:
bonds (distance) C4'-P energy: -64.765
bonds (distance) P-C4' energy: -61.842
flat angles C4'-P-C4' energy: -73.629
flat angles P-C4'-P energy: -56.278
tors. eta vs tors. theta energy: -96.501
Dist. restrs. and SS energy: 2.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 291
Temperature: 0.964286
Total energy: -1218.887811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.887811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.205379 (E_RNA)
where:
Base-Base interactions energy: -862.681
where: short stacking energy: -365.641
Base-Backbone interact. energy: -1.337
local terms energy: -356.187727
where:
bonds (distance) C4'-P energy: -60.225
bonds (distance) P-C4' energy: -71.255
flat angles C4'-P-C4' energy: -76.261
flat angles P-C4'-P energy: -45.266
tors. eta vs tors. theta energy: -103.181
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: 291
Temperature: 1.028571
Total energy: -1115.712666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.712666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.274064 (E_RNA)
where:
Base-Base interactions energy: -782.437
where: short stacking energy: -327.043
Base-Backbone interact. energy: -1.974
local terms energy: -332.862754
where:
bonds (distance) C4'-P energy: -59.214
bonds (distance) P-C4' energy: -74.222
flat angles C4'-P-C4' energy: -65.780
flat angles P-C4'-P energy: -44.245
tors. eta vs tors. theta energy: -89.401
Dist. restrs. and SS energy: 1.561 (S_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: 291
Temperature: 1.092857
Total energy: -1098.942735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.942735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.652473 (E_RNA)
where:
Base-Base interactions energy: -774.476
where: short stacking energy: -320.458
Base-Backbone interact. energy: -0.353
local terms energy: -326.823650
where:
bonds (distance) C4'-P energy: -50.103
bonds (distance) P-C4' energy: -70.369
flat angles C4'-P-C4' energy: -67.703
flat angles P-C4'-P energy: -49.152
tors. eta vs tors. theta energy: -89.496
Dist. restrs. and SS energy: 2.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 291
Temperature: 1.157143
Total energy: -1010.196321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.196321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.871093 (E_RNA)
where:
Base-Base interactions energy: -717.365
where: short stacking energy: -299.251
Base-Backbone interact. energy: -0.035
local terms energy: -296.471019
where:
bonds (distance) C4'-P energy: -48.950
bonds (distance) P-C4' energy: -57.569
flat angles C4'-P-C4' energy: -67.911
flat angles P-C4'-P energy: -44.614
tors. eta vs tors. theta energy: -77.427
Dist. restrs. and SS energy: 3.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 291
Temperature: 1.221429
Total energy: -1006.965251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.965251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.951289 (E_RNA)
where:
Base-Base interactions energy: -706.096
where: short stacking energy: -289.662
Base-Backbone interact. energy: -1.068
local terms energy: -302.786505
where:
bonds (distance) C4'-P energy: -65.604
bonds (distance) P-C4' energy: -53.654
flat angles C4'-P-C4' energy: -64.783
flat angles P-C4'-P energy: -41.498
tors. eta vs tors. theta energy: -77.247
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: 7, replica: 2
=====================================
Write number: 291
Temperature: 1.285714
Total energy: -930.465947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.465947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.395145 (E_RNA)
where:
Base-Base interactions energy: -668.964
where: short stacking energy: -265.166
Base-Backbone interact. energy: 3.336
local terms energy: -271.766666
where:
bonds (distance) C4'-P energy: -46.249
bonds (distance) P-C4' energy: -58.419
flat angles C4'-P-C4' energy: -68.731
flat angles P-C4'-P energy: -25.890
tors. eta vs tors. theta energy: -72.478
Dist. restrs. and SS energy: 6.929 (S_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: 291
Temperature: 1.350000
Total energy: -814.829692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.829692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.454911 (E_RNA)
where:
Base-Base interactions energy: -553.347
where: short stacking energy: -239.144
Base-Backbone interact. energy: 0.231
local terms energy: -282.339191
where:
bonds (distance) C4'-P energy: -55.231
bonds (distance) P-C4' energy: -53.785
flat angles C4'-P-C4' energy: -70.907
flat angles P-C4'-P energy: -32.034
tors. eta vs tors. theta energy: -70.383
Dist. restrs. and SS energy: 20.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -1204.463392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.463392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.123877 (E_RNA)
where:
Base-Base interactions energy: -862.435
where: short stacking energy: -357.609
Base-Backbone interact. energy: -1.426
local terms energy: -342.262733
where:
bonds (distance) C4'-P energy: -70.186
bonds (distance) P-C4' energy: -65.255
flat angles C4'-P-C4' energy: -70.415
flat angles P-C4'-P energy: -49.015
tors. eta vs tors. theta energy: -87.391
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: 2, replica: 7
=====================================
Write number: 292
Temperature: 0.964286
Total energy: -1231.607303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.607303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.679157 (E_RNA)
where:
Base-Base interactions energy: -878.462
where: short stacking energy: -365.782
Base-Backbone interact. energy: -1.787
local terms energy: -352.430325
where:
bonds (distance) C4'-P energy: -57.823
bonds (distance) P-C4' energy: -63.497
flat angles C4'-P-C4' energy: -71.683
flat angles P-C4'-P energy: -55.087
tors. eta vs tors. theta energy: -104.339
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: 3, replica: 5
=====================================
Write number: 292
Temperature: 1.028571
Total energy: -1120.346924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.346924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.156214 (E_RNA)
where:
Base-Base interactions energy: -796.567
where: short stacking energy: -328.929
Base-Backbone interact. energy: 0.548
local terms energy: -326.136946
where:
bonds (distance) C4'-P energy: -64.600
bonds (distance) P-C4' energy: -55.975
flat angles C4'-P-C4' energy: -69.861
flat angles P-C4'-P energy: -46.823
tors. eta vs tors. theta energy: -88.878
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: 1
=====================================
Write number: 292
Temperature: 1.092857
Total energy: -1111.772550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.772550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.963538 (E_RNA)
where:
Base-Base interactions energy: -788.046
where: short stacking energy: -328.076
Base-Backbone interact. energy: -0.692
local terms energy: -326.225311
where:
bonds (distance) C4'-P energy: -55.208
bonds (distance) P-C4' energy: -52.849
flat angles C4'-P-C4' energy: -75.036
flat angles P-C4'-P energy: -48.709
tors. eta vs tors. theta energy: -94.424
Dist. restrs. and SS energy: 3.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 292
Temperature: 1.157143
Total energy: -1029.728250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.728250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.002535 (E_RNA)
where:
Base-Base interactions energy: -738.082
where: short stacking energy: -292.276
Base-Backbone interact. energy: -2.762
local terms energy: -292.158657
where:
bonds (distance) C4'-P energy: -57.897
bonds (distance) P-C4' energy: -56.697
flat angles C4'-P-C4' energy: -59.963
flat angles P-C4'-P energy: -48.792
tors. eta vs tors. theta energy: -68.810
Dist. restrs. and SS energy: 3.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 292
Temperature: 1.221429
Total energy: -977.664540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.664540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.296265 (E_RNA)
where:
Base-Base interactions energy: -693.492
where: short stacking energy: -271.512
Base-Backbone interact. energy: 0.219
local terms energy: -291.022542
where:
bonds (distance) C4'-P energy: -56.621
bonds (distance) P-C4' energy: -46.203
flat angles C4'-P-C4' energy: -66.217
flat angles P-C4'-P energy: -50.072
tors. eta vs tors. theta energy: -71.910
Dist. restrs. and SS energy: 6.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 292
Temperature: 1.285714
Total energy: -926.690278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.690278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.804025 (E_RNA)
where:
Base-Base interactions energy: -673.019
where: short stacking energy: -277.515
Base-Backbone interact. energy: 1.371
local terms energy: -270.156113
where:
bonds (distance) C4'-P energy: -47.550
bonds (distance) P-C4' energy: -57.279
flat angles C4'-P-C4' energy: -57.127
flat angles P-C4'-P energy: -36.077
tors. eta vs tors. theta energy: -72.123
Dist. restrs. and SS energy: 15.114 (S_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: 292
Temperature: 1.350000
Total energy: -762.828764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.828764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.963970 (E_RNA)
where:
Base-Base interactions energy: -557.960
where: short stacking energy: -208.227
Base-Backbone interact. energy: -0.220
local terms energy: -222.783975
where:
bonds (distance) C4'-P energy: -42.960
bonds (distance) P-C4' energy: -55.727
flat angles C4'-P-C4' energy: -47.693
flat angles P-C4'-P energy: -28.732
tors. eta vs tors. theta energy: -47.673
Dist. restrs. and SS energy: 18.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -1198.398698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.398698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.432293 (E_RNA)
where:
Base-Base interactions energy: -855.602
where: short stacking energy: -366.470
Base-Backbone interact. energy: 2.368
local terms energy: -346.198739
where:
bonds (distance) C4'-P energy: -65.580
bonds (distance) P-C4' energy: -63.684
flat angles C4'-P-C4' energy: -70.745
flat angles P-C4'-P energy: -53.851
tors. eta vs tors. theta energy: -92.338
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: 2, replica: 7
=====================================
Write number: 293
Temperature: 0.964286
Total energy: -1219.371928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.371928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.293845 (E_RNA)
where:
Base-Base interactions energy: -859.295
where: short stacking energy: -361.994
Base-Backbone interact. energy: -2.180
local terms energy: -359.818873
where:
bonds (distance) C4'-P energy: -60.619
bonds (distance) P-C4' energy: -63.564
flat angles C4'-P-C4' energy: -74.737
flat angles P-C4'-P energy: -59.074
tors. eta vs tors. theta energy: -101.825
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: 3, replica: 5
=====================================
Write number: 293
Temperature: 1.028571
Total energy: -1141.679011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.679011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.586942 (E_RNA)
where:
Base-Base interactions energy: -814.341
where: short stacking energy: -337.586
Base-Backbone interact. energy: -0.530
local terms energy: -327.715310
where:
bonds (distance) C4'-P energy: -56.985
bonds (distance) P-C4' energy: -64.374
flat angles C4'-P-C4' energy: -71.907
flat angles P-C4'-P energy: -48.211
tors. eta vs tors. theta energy: -86.239
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: 1
=====================================
Write number: 293
Temperature: 1.092857
Total energy: -1173.187152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.187152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.683428 (E_RNA)
where:
Base-Base interactions energy: -829.124
where: short stacking energy: -361.113
Base-Backbone interact. energy: -1.020
local terms energy: -344.539120
where:
bonds (distance) C4'-P energy: -64.040
bonds (distance) P-C4' energy: -68.641
flat angles C4'-P-C4' energy: -68.242
flat angles P-C4'-P energy: -49.319
tors. eta vs tors. theta energy: -94.297
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: 5, replica: 3
=====================================
Write number: 293
Temperature: 1.157143
Total energy: -999.634563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.634563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.870930 (E_RNA)
where:
Base-Base interactions energy: -706.596
where: short stacking energy: -298.167
Base-Backbone interact. energy: -0.930
local terms energy: -296.345253
where:
bonds (distance) C4'-P energy: -56.395
bonds (distance) P-C4' energy: -55.477
flat angles C4'-P-C4' energy: -71.865
flat angles P-C4'-P energy: -36.511
tors. eta vs tors. theta energy: -76.096
Dist. restrs. and SS energy: 4.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 293
Temperature: 1.221429
Total energy: -943.153009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.153009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -952.736451 (E_RNA)
where:
Base-Base interactions energy: -671.002
where: short stacking energy: -260.521
Base-Backbone interact. energy: 2.688
local terms energy: -284.421747
where:
bonds (distance) C4'-P energy: -57.291
bonds (distance) P-C4' energy: -56.472
flat angles C4'-P-C4' energy: -62.934
flat angles P-C4'-P energy: -43.172
tors. eta vs tors. theta energy: -64.553
Dist. restrs. and SS energy: 9.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 293
Temperature: 1.285714
Total energy: -908.027356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -908.027356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.257988 (E_RNA)
where:
Base-Base interactions energy: -648.938
where: short stacking energy: -256.859
Base-Backbone interact. energy: 4.374
local terms energy: -282.693641
where:
bonds (distance) C4'-P energy: -52.168
bonds (distance) P-C4' energy: -52.167
flat angles C4'-P-C4' energy: -67.782
flat angles P-C4'-P energy: -38.192
tors. eta vs tors. theta energy: -72.385
Dist. restrs. and SS energy: 19.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -826.753988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.753988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.305203 (E_RNA)
where:
Base-Base interactions energy: -575.462
where: short stacking energy: -224.291
Base-Backbone interact. energy: 0.546
local terms energy: -262.388332
where:
bonds (distance) C4'-P energy: -49.497
bonds (distance) P-C4' energy: -53.406
flat angles C4'-P-C4' energy: -65.608
flat angles P-C4'-P energy: -38.053
tors. eta vs tors. theta energy: -55.824
Dist. restrs. and SS energy: 10.551 (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: 4
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -1209.495624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.495624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.738000 (E_RNA)
where:
Base-Base interactions energy: -863.614
where: short stacking energy: -360.332
Base-Backbone interact. energy: -0.514
local terms energy: -346.610385
where:
bonds (distance) C4'-P energy: -70.211
bonds (distance) P-C4' energy: -58.526
flat angles C4'-P-C4' energy: -73.250
flat angles P-C4'-P energy: -52.456
tors. eta vs tors. theta energy: -92.168
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: 2, replica: 7
=====================================
Write number: 294
Temperature: 0.964286
Total energy: -1202.955538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.955538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.497501 (E_RNA)
where:
Base-Base interactions energy: -849.018
where: short stacking energy: -347.237
Base-Backbone interact. energy: -2.160
local terms energy: -355.834808
where:
bonds (distance) C4'-P energy: -58.113
bonds (distance) P-C4' energy: -72.343
flat angles C4'-P-C4' energy: -77.412
flat angles P-C4'-P energy: -52.389
tors. eta vs tors. theta energy: -95.578
Dist. restrs. and SS energy: 2.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 294
Temperature: 1.028571
Total energy: -1154.982512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.982512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.367559 (E_RNA)
where:
Base-Base interactions energy: -821.843
where: short stacking energy: -336.336
Base-Backbone interact. energy: 0.463
local terms energy: -334.999950
where:
bonds (distance) C4'-P energy: -53.604
bonds (distance) P-C4' energy: -72.434
flat angles C4'-P-C4' energy: -74.240
flat angles P-C4'-P energy: -48.281
tors. eta vs tors. theta energy: -86.442
Dist. restrs. and SS energy: 1.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 294
Temperature: 1.092857
Total energy: -1131.618677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.618677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.007536 (E_RNA)
where:
Base-Base interactions energy: -813.549
where: short stacking energy: -344.576
Base-Backbone interact. energy: -1.619
local terms energy: -317.838734
where:
bonds (distance) C4'-P energy: -44.756
bonds (distance) P-C4' energy: -64.753
flat angles C4'-P-C4' energy: -69.576
flat angles P-C4'-P energy: -44.222
tors. eta vs tors. theta energy: -94.531
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: 3
=====================================
Write number: 294
Temperature: 1.157143
Total energy: -1006.621393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1006.621393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.447765 (E_RNA)
where:
Base-Base interactions energy: -714.841
where: short stacking energy: -288.935
Base-Backbone interact. energy: 1.049
local terms energy: -297.655355
where:
bonds (distance) C4'-P energy: -62.499
bonds (distance) P-C4' energy: -57.937
flat angles C4'-P-C4' energy: -62.778
flat angles P-C4'-P energy: -36.070
tors. eta vs tors. theta energy: -78.372
Dist. restrs. and SS energy: 4.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 294
Temperature: 1.221429
Total energy: -936.866290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.866290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.339274 (E_RNA)
where:
Base-Base interactions energy: -665.466
where: short stacking energy: -243.431
Base-Backbone interact. energy: -0.651
local terms energy: -272.222149
where:
bonds (distance) C4'-P energy: -42.749
bonds (distance) P-C4' energy: -65.380
flat angles C4'-P-C4' energy: -62.276
flat angles P-C4'-P energy: -39.934
tors. eta vs tors. theta energy: -61.883
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: 7, replica: 2
=====================================
Write number: 294
Temperature: 1.285714
Total energy: -928.039080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.039080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.473901 (E_RNA)
where:
Base-Base interactions energy: -659.879
where: short stacking energy: -276.813
Base-Backbone interact. energy: -3.582
local terms energy: -281.013683
where:
bonds (distance) C4'-P energy: -41.190
bonds (distance) P-C4' energy: -58.668
flat angles C4'-P-C4' energy: -65.554
flat angles P-C4'-P energy: -41.128
tors. eta vs tors. theta energy: -74.474
Dist. restrs. and SS energy: 16.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -806.361314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.361314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -828.852138 (E_RNA)
where:
Base-Base interactions energy: -581.040
where: short stacking energy: -237.223
Base-Backbone interact. energy: -1.367
local terms energy: -246.445258
where:
bonds (distance) C4'-P energy: -46.640
bonds (distance) P-C4' energy: -49.654
flat angles C4'-P-C4' energy: -53.165
flat angles P-C4'-P energy: -39.179
tors. eta vs tors. theta energy: -57.808
Dist. restrs. and SS energy: 22.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -1201.282896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.282896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.345420 (E_RNA)
where:
Base-Base interactions energy: -834.709
where: short stacking energy: -345.915
Base-Backbone interact. energy: -0.766
local terms energy: -367.870681
where:
bonds (distance) C4'-P energy: -66.910
bonds (distance) P-C4' energy: -73.107
flat angles C4'-P-C4' energy: -81.416
flat angles P-C4'-P energy: -52.715
tors. eta vs tors. theta energy: -93.722
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: 2, replica: 7
=====================================
Write number: 295
Temperature: 0.964286
Total energy: -1198.045413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.045413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.692549 (E_RNA)
where:
Base-Base interactions energy: -854.905
where: short stacking energy: -347.831
Base-Backbone interact. energy: -2.421
local terms energy: -342.705355
where:
bonds (distance) C4'-P energy: -59.588
bonds (distance) P-C4' energy: -68.450
flat angles C4'-P-C4' energy: -69.739
flat angles P-C4'-P energy: -50.636
tors. eta vs tors. theta energy: -94.293
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 295
Temperature: 1.028571
Total energy: -1122.158844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.158844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.694560 (E_RNA)
where:
Base-Base interactions energy: -792.666
where: short stacking energy: -333.988
Base-Backbone interact. energy: -0.797
local terms energy: -330.230642
where:
bonds (distance) C4'-P energy: -60.316
bonds (distance) P-C4' energy: -62.011
flat angles C4'-P-C4' energy: -68.731
flat angles P-C4'-P energy: -53.921
tors. eta vs tors. theta energy: -85.251
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: 4, replica: 1
=====================================
Write number: 295
Temperature: 1.092857
Total energy: -1128.663712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.663712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.087412 (E_RNA)
where:
Base-Base interactions energy: -805.736
where: short stacking energy: -331.308
Base-Backbone interact. energy: -2.885
local terms energy: -322.466427
where:
bonds (distance) C4'-P energy: -55.093
bonds (distance) P-C4' energy: -62.021
flat angles C4'-P-C4' energy: -60.605
flat angles P-C4'-P energy: -49.856
tors. eta vs tors. theta energy: -94.891
Dist. restrs. and SS energy: 2.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 295
Temperature: 1.157143
Total energy: -1044.986100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.986100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.959158 (E_RNA)
where:
Base-Base interactions energy: -735.952
where: short stacking energy: -308.262
Base-Backbone interact. energy: -0.353
local terms energy: -311.654239
where:
bonds (distance) C4'-P energy: -63.732
bonds (distance) P-C4' energy: -66.863
flat angles C4'-P-C4' energy: -59.391
flat angles P-C4'-P energy: -45.604
tors. eta vs tors. theta energy: -76.064
Dist. restrs. and SS energy: 2.973 (S_DIST_RNA)
chem. 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: 1.221429
Total energy: -942.438792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.438792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.636403 (E_RNA)
where:
Base-Base interactions energy: -677.666
where: short stacking energy: -251.519
Base-Backbone interact. energy: -2.063
local terms energy: -265.907388
where:
bonds (distance) C4'-P energy: -55.388
bonds (distance) P-C4' energy: -57.010
flat angles C4'-P-C4' energy: -57.201
flat angles P-C4'-P energy: -36.218
tors. eta vs tors. theta energy: -60.091
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: 7, replica: 2
=====================================
Write number: 295
Temperature: 1.285714
Total energy: -887.078072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.078072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.809958 (E_RNA)
where:
Base-Base interactions energy: -621.071
where: short stacking energy: -265.650
Base-Backbone interact. energy: -2.124
local terms energy: -276.614690
where:
bonds (distance) C4'-P energy: -48.791
bonds (distance) P-C4' energy: -61.567
flat angles C4'-P-C4' energy: -56.818
flat angles P-C4'-P energy: -33.353
tors. eta vs tors. theta energy: -76.086
Dist. restrs. and SS energy: 12.732 (S_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: 295
Temperature: 1.350000
Total energy: -801.437615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.437615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.187048 (E_RNA)
where:
Base-Base interactions energy: -567.302
where: short stacking energy: -220.146
Base-Backbone interact. energy: 0.583
local terms energy: -248.468117
where:
bonds (distance) C4'-P energy: -47.583
bonds (distance) P-C4' energy: -54.445
flat angles C4'-P-C4' energy: -57.125
flat angles P-C4'-P energy: -31.652
tors. eta vs tors. theta energy: -57.664
Dist. restrs. and SS energy: 13.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -1227.723903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.723903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.264706 (E_RNA)
where:
Base-Base interactions energy: -867.117
where: short stacking energy: -375.191
Base-Backbone interact. energy: -1.744
local terms energy: -359.403665
where:
bonds (distance) C4'-P energy: -63.512
bonds (distance) P-C4' energy: -61.929
flat angles C4'-P-C4' energy: -79.051
flat angles P-C4'-P energy: -49.002
tors. eta vs tors. theta energy: -105.909
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: 4
=====================================
Write number: 296
Temperature: 0.964286
Total energy: -1173.064193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.064193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.098652 (E_RNA)
where:
Base-Base interactions energy: -836.587
where: short stacking energy: -367.492
Base-Backbone interact. energy: -1.200
local terms energy: -337.311997
where:
bonds (distance) C4'-P energy: -67.117
bonds (distance) P-C4' energy: -57.697
flat angles C4'-P-C4' energy: -72.824
flat angles P-C4'-P energy: -45.040
tors. eta vs tors. theta energy: -94.633
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 296
Temperature: 1.028571
Total energy: -1125.557234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.557234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.557318 (E_RNA)
where:
Base-Base interactions energy: -792.444
where: short stacking energy: -327.545
Base-Backbone interact. energy: -0.732
local terms energy: -334.381966
where:
bonds (distance) C4'-P energy: -61.679
bonds (distance) P-C4' energy: -66.313
flat angles C4'-P-C4' energy: -67.024
flat angles P-C4'-P energy: -48.573
tors. eta vs tors. theta energy: -90.793
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 296
Temperature: 1.092857
Total energy: -1133.257915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.257915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.934923 (E_RNA)
where:
Base-Base interactions energy: -805.203
where: short stacking energy: -342.143
Base-Backbone interact. energy: -0.344
local terms energy: -330.387485
where:
bonds (distance) C4'-P energy: -57.266
bonds (distance) P-C4' energy: -57.480
flat angles C4'-P-C4' energy: -76.253
flat angles P-C4'-P energy: -39.051
tors. eta vs tors. theta energy: -100.337
Dist. restrs. and SS energy: 2.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 296
Temperature: 1.157143
Total energy: -1009.402549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.402549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.798139 (E_RNA)
where:
Base-Base interactions energy: -722.910
where: short stacking energy: -276.797
Base-Backbone interact. energy: 2.297
local terms energy: -291.184470
where:
bonds (distance) C4'-P energy: -55.540
bonds (distance) P-C4' energy: -53.767
flat angles C4'-P-C4' energy: -70.873
flat angles P-C4'-P energy: -42.186
tors. eta vs tors. theta energy: -68.819
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: 6, replica: 6
=====================================
Write number: 296
Temperature: 1.221429
Total energy: -926.226144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.226144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.421562 (E_RNA)
where:
Base-Base interactions energy: -671.545
where: short stacking energy: -256.994
Base-Backbone interact. energy: -1.933
local terms energy: -256.944409
where:
bonds (distance) C4'-P energy: -52.859
bonds (distance) P-C4' energy: -58.128
flat angles C4'-P-C4' energy: -56.400
flat angles P-C4'-P energy: -31.049
tors. eta vs tors. theta energy: -58.508
Dist. restrs. and SS energy: 4.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 296
Temperature: 1.285714
Total energy: -914.856983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.856983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -930.389329 (E_RNA)
where:
Base-Base interactions energy: -642.495
where: short stacking energy: -263.751
Base-Backbone interact. energy: 0.199
local terms energy: -288.093205
where:
bonds (distance) C4'-P energy: -59.056
bonds (distance) P-C4' energy: -65.321
flat angles C4'-P-C4' energy: -63.105
flat angles P-C4'-P energy: -35.360
tors. eta vs tors. theta energy: -65.251
Dist. restrs. and SS energy: 15.532 (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: 8
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -816.920524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.920524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.949648 (E_RNA)
where:
Base-Base interactions energy: -583.718
where: short stacking energy: -233.912
Base-Backbone interact. energy: -0.594
local terms energy: -241.638430
where:
bonds (distance) C4'-P energy: -41.967
bonds (distance) P-C4' energy: -57.632
flat angles C4'-P-C4' energy: -49.032
flat angles P-C4'-P energy: -31.980
tors. eta vs tors. theta energy: -61.027
Dist. restrs. and SS energy: 9.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -1259.760972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.760972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.626394 (E_RNA)
where:
Base-Base interactions energy: -910.479
where: short stacking energy: -371.678
Base-Backbone interact. energy: -0.683
local terms energy: -350.464747
where:
bonds (distance) C4'-P energy: -53.423
bonds (distance) P-C4' energy: -60.736
flat angles C4'-P-C4' energy: -75.643
flat angles P-C4'-P energy: -54.927
tors. eta vs tors. theta energy: -105.736
Dist. restrs. and SS energy: 1.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 297
Temperature: 0.964286
Total energy: -1199.427555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.427555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.155422 (E_RNA)
where:
Base-Base interactions energy: -861.894
where: short stacking energy: -353.925
Base-Backbone interact. energy: 1.113
local terms energy: -340.374698
where:
bonds (distance) C4'-P energy: -64.347
bonds (distance) P-C4' energy: -67.329
flat angles C4'-P-C4' energy: -73.905
flat angles P-C4'-P energy: -45.633
tors. eta vs tors. theta energy: -89.161
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: 3, replica: 5
=====================================
Write number: 297
Temperature: 1.028571
Total energy: -1121.044182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.044182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.579511 (E_RNA)
where:
Base-Base interactions energy: -796.831
where: short stacking energy: -329.550
Base-Backbone interact. energy: -2.907
local terms energy: -324.052667
where:
bonds (distance) C4'-P energy: -67.601
bonds (distance) P-C4' energy: -56.895
flat angles C4'-P-C4' energy: -70.325
flat angles P-C4'-P energy: -46.222
tors. eta vs tors. theta energy: -83.010
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 297
Temperature: 1.092857
Total energy: -1141.006544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.006544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.682447 (E_RNA)
where:
Base-Base interactions energy: -820.299
where: short stacking energy: -343.336
Base-Backbone interact. energy: -0.573
local terms energy: -322.810020
where:
bonds (distance) C4'-P energy: -60.115
bonds (distance) P-C4' energy: -62.469
flat angles C4'-P-C4' energy: -70.241
flat angles P-C4'-P energy: -37.081
tors. eta vs tors. theta energy: -92.904
Dist. restrs. and SS energy: 2.676 (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: 3
=====================================
Write number: 297
Temperature: 1.157143
Total energy: -1005.369561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.369561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.783049 (E_RNA)
where:
Base-Base interactions energy: -722.729
where: short stacking energy: -292.292
Base-Backbone interact. energy: -0.568
local terms energy: -286.485530
where:
bonds (distance) C4'-P energy: -43.551
bonds (distance) P-C4' energy: -63.709
flat angles C4'-P-C4' energy: -65.583
flat angles P-C4'-P energy: -43.524
tors. eta vs tors. theta energy: -70.119
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: 6, replica: 2
=====================================
Write number: 297
Temperature: 1.221429
Total energy: -958.482510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.482510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.117527 (E_RNA)
where:
Base-Base interactions energy: -678.476
where: short stacking energy: -291.697
Base-Backbone interact. energy: -0.868
local terms energy: -290.773509
where:
bonds (distance) C4'-P energy: -61.280
bonds (distance) P-C4' energy: -52.418
flat angles C4'-P-C4' energy: -61.220
flat angles P-C4'-P energy: -40.782
tors. eta vs tors. theta energy: -75.074
Dist. restrs. and SS energy: 11.635 (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: 6
=====================================
Write number: 297
Temperature: 1.285714
Total energy: -901.285069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.285069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.776536 (E_RNA)
where:
Base-Base interactions energy: -648.097
where: short stacking energy: -265.052
Base-Backbone interact. energy: -0.740
local terms energy: -257.939559
where:
bonds (distance) C4'-P energy: -44.369
bonds (distance) P-C4' energy: -53.772
flat angles C4'-P-C4' energy: -63.821
flat angles P-C4'-P energy: -34.491
tors. eta vs tors. theta energy: -61.486
Dist. restrs. and SS energy: 5.491 (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: 8
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -867.095670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.095670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.858586 (E_RNA)
where:
Base-Base interactions energy: -608.380
where: short stacking energy: -248.653
Base-Backbone interact. energy: 0.051
local terms energy: -275.530177
where:
bonds (distance) C4'-P energy: -57.271
bonds (distance) P-C4' energy: -54.379
flat angles C4'-P-C4' energy: -63.919
flat angles P-C4'-P energy: -32.430
tors. eta vs tors. theta energy: -67.532
Dist. restrs. and SS energy: 16.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -1207.291554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.291554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.793067 (E_RNA)
where:
Base-Base interactions energy: -865.175
where: short stacking energy: -358.817
Base-Backbone interact. energy: -0.316
local terms energy: -343.301957
where:
bonds (distance) C4'-P energy: -66.940
bonds (distance) P-C4' energy: -66.530
flat angles C4'-P-C4' energy: -72.425
flat angles P-C4'-P energy: -49.965
tors. eta vs tors. theta energy: -87.442
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 298
Temperature: 0.964286
Total energy: -1238.849983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.849983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.723072 (E_RNA)
where:
Base-Base interactions energy: -878.069
where: short stacking energy: -373.040
Base-Backbone interact. energy: 0.673
local terms energy: -362.327490
where:
bonds (distance) C4'-P energy: -65.871
bonds (distance) P-C4' energy: -63.718
flat angles C4'-P-C4' energy: -77.620
flat angles P-C4'-P energy: -48.751
tors. eta vs tors. theta energy: -106.368
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: 1
=====================================
Write number: 298
Temperature: 1.028571
Total energy: -1147.701686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.701686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.922705 (E_RNA)
where:
Base-Base interactions energy: -831.574
where: short stacking energy: -350.483
Base-Backbone interact. energy: -1.302
local terms energy: -318.046728
where:
bonds (distance) C4'-P energy: -50.735
bonds (distance) P-C4' energy: -64.952
flat angles C4'-P-C4' energy: -68.190
flat angles P-C4'-P energy: -41.311
tors. eta vs tors. theta energy: -92.859
Dist. restrs. and SS energy: 3.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 298
Temperature: 1.092857
Total energy: -1094.461656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.461656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.410045 (E_RNA)
where:
Base-Base interactions energy: -775.235
where: short stacking energy: -314.512
Base-Backbone interact. energy: -1.532
local terms energy: -319.643145
where:
bonds (distance) C4'-P energy: -46.574
bonds (distance) P-C4' energy: -63.377
flat angles C4'-P-C4' energy: -75.896
flat angles P-C4'-P energy: -45.306
tors. eta vs tors. theta energy: -88.490
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: 5, replica: 3
=====================================
Write number: 298
Temperature: 1.157143
Total energy: -1029.049341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.049341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.115152 (E_RNA)
where:
Base-Base interactions energy: -737.568
where: short stacking energy: -296.409
Base-Backbone interact. energy: 1.123
local terms energy: -295.669320
where:
bonds (distance) C4'-P energy: -46.269
bonds (distance) P-C4' energy: -48.082
flat angles C4'-P-C4' energy: -72.179
flat angles P-C4'-P energy: -47.692
tors. eta vs tors. theta energy: -81.446
Dist. restrs. and SS energy: 3.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 298
Temperature: 1.221429
Total energy: -976.927063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.927063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.720131 (E_RNA)
where:
Base-Base interactions energy: -692.502
where: short stacking energy: -284.260
Base-Backbone interact. energy: -0.395
local terms energy: -297.823227
where:
bonds (distance) C4'-P energy: -45.129
bonds (distance) P-C4' energy: -59.373
flat angles C4'-P-C4' energy: -67.610
flat angles P-C4'-P energy: -40.672
tors. eta vs tors. theta energy: -85.039
Dist. restrs. and SS energy: 13.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 298
Temperature: 1.285714
Total energy: -901.258565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.258565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.396359 (E_RNA)
where:
Base-Base interactions energy: -639.462
where: short stacking energy: -250.788
Base-Backbone interact. energy: 1.243
local terms energy: -270.177117
where:
bonds (distance) C4'-P energy: -60.068
bonds (distance) P-C4' energy: -56.323
flat angles C4'-P-C4' energy: -58.305
flat angles P-C4'-P energy: -38.385
tors. eta vs tors. theta energy: -57.096
Dist. restrs. and SS energy: 7.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -857.493170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.493170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -870.209261 (E_RNA)
where:
Base-Base interactions energy: -613.510
where: short stacking energy: -253.879
Base-Backbone interact. energy: 0.012
local terms energy: -256.712208
where:
bonds (distance) C4'-P energy: -61.205
bonds (distance) P-C4' energy: -56.021
flat angles C4'-P-C4' energy: -42.783
flat angles P-C4'-P energy: -31.057
tors. eta vs tors. theta energy: -65.646
Dist. restrs. and SS energy: 12.716 (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: 4
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -1238.948630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.948630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.433179 (E_RNA)
where:
Base-Base interactions energy: -873.635
where: short stacking energy: -361.747
Base-Backbone interact. energy: -1.132
local terms energy: -365.666416
where:
bonds (distance) C4'-P energy: -65.889
bonds (distance) P-C4' energy: -68.182
flat angles C4'-P-C4' energy: -77.720
flat angles P-C4'-P energy: -58.192
tors. eta vs tors. theta energy: -95.684
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: 2, replica: 7
=====================================
Write number: 299
Temperature: 0.964286
Total energy: -1215.602028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.602028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.254464 (E_RNA)
where:
Base-Base interactions energy: -864.995
where: short stacking energy: -359.974
Base-Backbone interact. energy: 0.783
local terms energy: -353.041839
where:
bonds (distance) C4'-P energy: -52.678
bonds (distance) P-C4' energy: -66.420
flat angles C4'-P-C4' energy: -81.760
flat angles P-C4'-P energy: -52.067
tors. eta vs tors. theta energy: -100.117
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: 1
=====================================
Write number: 299
Temperature: 1.028571
Total energy: -1157.000033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.000033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.268465 (E_RNA)
where:
Base-Base interactions energy: -828.241
where: short stacking energy: -350.703
Base-Backbone interact. energy: 1.505
local terms energy: -333.532181
where:
bonds (distance) C4'-P energy: -57.436
bonds (distance) P-C4' energy: -62.085
flat angles C4'-P-C4' energy: -64.921
flat angles P-C4'-P energy: -50.882
tors. eta vs tors. theta energy: -98.208
Dist. restrs. and SS energy: 3.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 299
Temperature: 1.092857
Total energy: -1115.559130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.559130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.150914 (E_RNA)
where:
Base-Base interactions energy: -782.635
where: short stacking energy: -326.948
Base-Backbone interact. energy: -0.821
local terms energy: -334.694884
where:
bonds (distance) C4'-P energy: -60.094
bonds (distance) P-C4' energy: -63.513
flat angles C4'-P-C4' energy: -73.361
flat angles P-C4'-P energy: -44.073
tors. eta vs tors. theta energy: -93.653
Dist. restrs. and SS energy: 2.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 299
Temperature: 1.157143
Total energy: -1038.100992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.100992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.583360 (E_RNA)
where:
Base-Base interactions energy: -731.366
where: short stacking energy: -302.444
Base-Backbone interact. energy: 0.076
local terms energy: -308.293247
where:
bonds (distance) C4'-P energy: -51.161
bonds (distance) P-C4' energy: -62.099
flat angles C4'-P-C4' energy: -68.149
flat angles P-C4'-P energy: -47.617
tors. eta vs tors. theta energy: -79.268
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 299
Temperature: 1.221429
Total energy: -987.493115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.493115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.391159 (E_RNA)
where:
Base-Base interactions energy: -698.177
where: short stacking energy: -288.169
Base-Backbone interact. energy: 0.050
local terms energy: -302.263915
where:
bonds (distance) C4'-P energy: -54.294
bonds (distance) P-C4' energy: -66.956
flat angles C4'-P-C4' energy: -61.100
flat angles P-C4'-P energy: -40.704
tors. eta vs tors. theta energy: -79.209
Dist. restrs. and SS energy: 12.898 (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: 6
=====================================
Write number: 299
Temperature: 1.285714
Total energy: -940.738233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.738233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -945.678820 (E_RNA)
where:
Base-Base interactions energy: -675.791
where: short stacking energy: -262.506
Base-Backbone interact. energy: 4.948
local terms energy: -274.836222
where:
bonds (distance) C4'-P energy: -46.020
bonds (distance) P-C4' energy: -56.312
flat angles C4'-P-C4' energy: -54.393
flat angles P-C4'-P energy: -42.152
tors. eta vs tors. theta energy: -75.959
Dist. restrs. and SS energy: 4.941 (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: 8
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -824.651496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.651496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.539298 (E_RNA)
where:
Base-Base interactions energy: -584.513
where: short stacking energy: -249.287
Base-Backbone interact. energy: 4.944
local terms energy: -261.969925
where:
bonds (distance) C4'-P energy: -52.385
bonds (distance) P-C4' energy: -52.698
flat angles C4'-P-C4' energy: -58.497
flat angles P-C4'-P energy: -36.284
tors. eta vs tors. theta energy: -62.107
Dist. restrs. and SS energy: 16.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -1250.820587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.820587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.493425 (E_RNA)
where:
Base-Base interactions energy: -893.212
where: short stacking energy: -376.976
Base-Backbone interact. energy: -0.301
local terms energy: -359.801380
where:
bonds (distance) C4'-P energy: -56.339
bonds (distance) P-C4' energy: -75.274
flat angles C4'-P-C4' energy: -73.609
flat angles P-C4'-P energy: -51.639
tors. eta vs tors. theta energy: -102.940
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 300
Temperature: 0.964286
Total energy: -1195.506607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.506607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.356929 (E_RNA)
where:
Base-Base interactions energy: -842.638
where: short stacking energy: -348.653
Base-Backbone interact. energy: -0.974
local terms energy: -354.744812
where:
bonds (distance) C4'-P energy: -70.865
bonds (distance) P-C4' energy: -65.527
flat angles C4'-P-C4' energy: -76.580
flat angles P-C4'-P energy: -47.802
tors. eta vs tors. theta energy: -93.971
Dist. restrs. and SS energy: 2.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 300
Temperature: 1.028571
Total energy: -1167.708793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.708793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.432554 (E_RNA)
where:
Base-Base interactions energy: -817.761
where: short stacking energy: -338.679
Base-Backbone interact. energy: -0.783
local terms energy: -350.887683
where:
bonds (distance) C4'-P energy: -60.864
bonds (distance) P-C4' energy: -60.393
flat angles C4'-P-C4' energy: -80.124
flat angles P-C4'-P energy: -55.723
tors. eta vs tors. theta energy: -93.785
Dist. restrs. and SS energy: 1.724 (S_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: 1.092857
Total energy: -1086.848958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.848958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.127297 (E_RNA)
where:
Base-Base interactions energy: -761.848
where: short stacking energy: -319.519
Base-Backbone interact. energy: -0.326
local terms energy: -325.953356
where:
bonds (distance) C4'-P energy: -67.308
bonds (distance) P-C4' energy: -45.449
flat angles C4'-P-C4' energy: -70.610
flat angles P-C4'-P energy: -57.167
tors. eta vs tors. theta energy: -85.420
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 300
Temperature: 1.157143
Total energy: -1036.498499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.498499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.219752 (E_RNA)
where:
Base-Base interactions energy: -736.840
where: short stacking energy: -295.881
Base-Backbone interact. energy: 0.052
local terms energy: -301.431593
where:
bonds (distance) C4'-P energy: -63.613
bonds (distance) P-C4' energy: -57.220
flat angles C4'-P-C4' energy: -60.657
flat angles P-C4'-P energy: -46.911
tors. eta vs tors. theta energy: -73.031
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: 6, replica: 2
=====================================
Write number: 300
Temperature: 1.221429
Total energy: -964.336502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.336502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.238915 (E_RNA)
where:
Base-Base interactions energy: -688.339
where: short stacking energy: -288.418
Base-Backbone interact. energy: 0.300
local terms energy: -290.200238
where:
bonds (distance) C4'-P energy: -65.000
bonds (distance) P-C4' energy: -47.309
flat angles C4'-P-C4' energy: -66.682
flat angles P-C4'-P energy: -35.080
tors. eta vs tors. theta energy: -76.130
Dist. restrs. and SS energy: 13.902 (S_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: 1.285714
Total energy: -955.430927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.430927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.819655 (E_RNA)
where:
Base-Base interactions energy: -684.835
where: short stacking energy: -270.715
Base-Backbone interact. energy: -0.936
local terms energy: -277.048616
where:
bonds (distance) C4'-P energy: -59.640
bonds (distance) P-C4' energy: -56.833
flat angles C4'-P-C4' energy: -63.785
flat angles P-C4'-P energy: -28.708
tors. eta vs tors. theta energy: -68.083
Dist. restrs. and SS energy: 7.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -806.606251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.606251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.141496 (E_RNA)
where:
Base-Base interactions energy: -573.401
where: short stacking energy: -227.945
Base-Backbone interact. energy: -1.660
local terms energy: -252.080522
where:
bonds (distance) C4'-P energy: -43.595
bonds (distance) P-C4' energy: -53.518
flat angles C4'-P-C4' energy: -58.761
flat angles P-C4'-P energy: -37.629
tors. eta vs tors. theta energy: -58.577
Dist. restrs. and SS energy: 20.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -1247.305008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.305008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.417481 (E_RNA)
where:
Base-Base interactions energy: -873.537
where: short stacking energy: -354.457
Base-Backbone interact. energy: -0.150
local terms energy: -374.730376
where:
bonds (distance) C4'-P energy: -65.129
bonds (distance) P-C4' energy: -66.702
flat angles C4'-P-C4' energy: -80.358
flat angles P-C4'-P energy: -55.154
tors. eta vs tors. theta energy: -107.388
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: 4
=====================================
Write number: 301
Temperature: 0.964286
Total energy: -1193.017548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.017548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.809728 (E_RNA)
where:
Base-Base interactions energy: -850.637
where: short stacking energy: -354.029
Base-Backbone interact. energy: 0.673
local terms energy: -345.845391
where:
bonds (distance) C4'-P energy: -64.016
bonds (distance) P-C4' energy: -60.877
flat angles C4'-P-C4' energy: -77.907
flat angles P-C4'-P energy: -43.821
tors. eta vs tors. theta energy: -99.224
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: 3, replica: 1
=====================================
Write number: 301
Temperature: 1.028571
Total energy: -1152.628581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.628581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.512004 (E_RNA)
where:
Base-Base interactions energy: -810.654
where: short stacking energy: -330.966
Base-Backbone interact. energy: -0.416
local terms energy: -343.441947
where:
bonds (distance) C4'-P energy: -68.655
bonds (distance) P-C4' energy: -65.206
flat angles C4'-P-C4' energy: -72.337
flat angles P-C4'-P energy: -40.632
tors. eta vs tors. theta energy: -96.613
Dist. restrs. and SS energy: 1.883 (S_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: 301
Temperature: 1.092857
Total energy: -1091.212274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.212274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.102561 (E_RNA)
where:
Base-Base interactions energy: -765.607
where: short stacking energy: -324.025
Base-Backbone interact. energy: -1.400
local terms energy: -326.096219
where:
bonds (distance) C4'-P energy: -66.802
bonds (distance) P-C4' energy: -56.554
flat angles C4'-P-C4' energy: -74.596
flat angles P-C4'-P energy: -48.486
tors. eta vs tors. theta energy: -79.658
Dist. restrs. and SS energy: 1.890 (S_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: 301
Temperature: 1.157143
Total energy: -1010.010941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.010941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1017.644594 (E_RNA)
where:
Base-Base interactions energy: -720.969
where: short stacking energy: -293.105
Base-Backbone interact. energy: 0.069
local terms energy: -296.744487
where:
bonds (distance) C4'-P energy: -46.475
bonds (distance) P-C4' energy: -54.637
flat angles C4'-P-C4' energy: -70.176
flat angles P-C4'-P energy: -49.971
tors. eta vs tors. theta energy: -75.484
Dist. restrs. and SS energy: 7.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 301
Temperature: 1.221429
Total energy: -927.371610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.371610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.760674 (E_RNA)
where:
Base-Base interactions energy: -677.088
where: short stacking energy: -272.797
Base-Backbone interact. energy: -2.432
local terms energy: -260.240183
where:
bonds (distance) C4'-P energy: -41.500
bonds (distance) P-C4' energy: -61.926
flat angles C4'-P-C4' energy: -52.758
flat angles P-C4'-P energy: -35.385
tors. eta vs tors. theta energy: -68.671
Dist. restrs. and SS energy: 12.389 (S_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: 301
Temperature: 1.285714
Total energy: -963.935454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.935454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.346686 (E_RNA)
where:
Base-Base interactions energy: -718.713
where: short stacking energy: -283.926
Base-Backbone interact. energy: 2.083
local terms energy: -253.716328
where:
bonds (distance) C4'-P energy: -37.175
bonds (distance) P-C4' energy: -52.241
flat angles C4'-P-C4' energy: -48.386
flat angles P-C4'-P energy: -44.970
tors. eta vs tors. theta energy: -70.945
Dist. restrs. and SS energy: 6.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -795.198534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.198534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.296210 (E_RNA)
where:
Base-Base interactions energy: -545.784
where: short stacking energy: -210.008
Base-Backbone interact. energy: -0.330
local terms energy: -266.225101
where:
bonds (distance) C4'-P energy: -54.015
bonds (distance) P-C4' energy: -62.468
flat angles C4'-P-C4' energy: -53.864
flat angles P-C4'-P energy: -38.846
tors. eta vs tors. theta energy: -57.031
Dist. restrs. and SS energy: 17.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -1261.027983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.027983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.555317 (E_RNA)
where:
Base-Base interactions energy: -888.203
where: short stacking energy: -375.567
Base-Backbone interact. energy: -0.838
local terms energy: -373.514691
where:
bonds (distance) C4'-P energy: -59.765
bonds (distance) P-C4' energy: -64.476
flat angles C4'-P-C4' energy: -83.086
flat angles P-C4'-P energy: -60.414
tors. eta vs tors. theta energy: -105.775
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: 2, replica: 4
=====================================
Write number: 302
Temperature: 0.964286
Total energy: -1181.207414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.207414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.198495 (E_RNA)
where:
Base-Base interactions energy: -839.038
where: short stacking energy: -347.027
Base-Backbone interact. energy: -0.767
local terms energy: -343.393722
where:
bonds (distance) C4'-P energy: -62.984
bonds (distance) P-C4' energy: -64.505
flat angles C4'-P-C4' energy: -70.543
flat angles P-C4'-P energy: -48.050
tors. eta vs tors. theta energy: -97.312
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: 3, replica: 1
=====================================
Write number: 302
Temperature: 1.028571
Total energy: -1178.611450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.611450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.482814 (E_RNA)
where:
Base-Base interactions energy: -826.293
where: short stacking energy: -338.520
Base-Backbone interact. energy: -0.450
local terms energy: -353.739957
where:
bonds (distance) C4'-P energy: -70.525
bonds (distance) P-C4' energy: -64.774
flat angles C4'-P-C4' energy: -68.309
flat angles P-C4'-P energy: -53.606
tors. eta vs tors. theta energy: -96.525
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 302
Temperature: 1.092857
Total energy: -1087.522306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.522306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.641130 (E_RNA)
where:
Base-Base interactions energy: -776.025
where: short stacking energy: -318.947
Base-Backbone interact. energy: -0.770
local terms energy: -311.845601
where:
bonds (distance) C4'-P energy: -48.929
bonds (distance) P-C4' energy: -56.171
flat angles C4'-P-C4' energy: -74.437
flat angles P-C4'-P energy: -53.112
tors. eta vs tors. theta energy: -79.196
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: 3
=====================================
Write number: 302
Temperature: 1.157143
Total energy: -1018.274626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.274626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.579306 (E_RNA)
where:
Base-Base interactions energy: -715.851
where: short stacking energy: -290.829
Base-Backbone interact. energy: -0.168
local terms energy: -304.560174
where:
bonds (distance) C4'-P energy: -60.318
bonds (distance) P-C4' energy: -69.247
flat angles C4'-P-C4' energy: -66.691
flat angles P-C4'-P energy: -35.789
tors. eta vs tors. theta energy: -72.514
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: 6, replica: 2
=====================================
Write number: 302
Temperature: 1.221429
Total energy: -949.119691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.119691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.812033 (E_RNA)
where:
Base-Base interactions energy: -661.746
where: short stacking energy: -265.984
Base-Backbone interact. energy: 0.671
local terms energy: -303.737074
where:
bonds (distance) C4'-P energy: -50.568
bonds (distance) P-C4' energy: -61.820
flat angles C4'-P-C4' energy: -68.580
flat angles P-C4'-P energy: -43.957
tors. eta vs tors. theta energy: -78.813
Dist. restrs. and SS energy: 15.692 (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: 6
=====================================
Write number: 302
Temperature: 1.285714
Total energy: -972.465614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.465614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.212335 (E_RNA)
where:
Base-Base interactions energy: -700.987
where: short stacking energy: -276.995
Base-Backbone interact. energy: 0.488
local terms energy: -274.712916
where:
bonds (distance) C4'-P energy: -44.450
bonds (distance) P-C4' energy: -51.395
flat angles C4'-P-C4' energy: -62.106
flat angles P-C4'-P energy: -42.650
tors. eta vs tors. theta energy: -74.112
Dist. restrs. and SS energy: 2.747 (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: 8
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -812.856186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.856186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.891022 (E_RNA)
where:
Base-Base interactions energy: -571.857
where: short stacking energy: -254.965
Base-Backbone interact. energy: 3.402
local terms energy: -263.436341
where:
bonds (distance) C4'-P energy: -61.531
bonds (distance) P-C4' energy: -61.066
flat angles C4'-P-C4' energy: -51.034
flat angles P-C4'-P energy: -29.276
tors. eta vs tors. theta energy: -60.530
Dist. restrs. and SS energy: 19.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -1273.532984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.532984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.465726 (E_RNA)
where:
Base-Base interactions energy: -897.204
where: short stacking energy: -375.901
Base-Backbone interact. energy: -0.281
local terms energy: -376.980446
where:
bonds (distance) C4'-P energy: -60.799
bonds (distance) P-C4' energy: -70.143
flat angles C4'-P-C4' energy: -81.502
flat angles P-C4'-P energy: -49.427
tors. eta vs tors. theta energy: -115.109
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: 2, replica: 4
=====================================
Write number: 303
Temperature: 0.964286
Total energy: -1209.359869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.359869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.177541 (E_RNA)
where:
Base-Base interactions energy: -841.536
where: short stacking energy: -360.108
Base-Backbone interact. energy: 0.285
local terms energy: -369.926846
where:
bonds (distance) C4'-P energy: -72.769
bonds (distance) P-C4' energy: -68.712
flat angles C4'-P-C4' energy: -76.300
flat angles P-C4'-P energy: -54.456
tors. eta vs tors. theta energy: -97.690
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: 3, replica: 1
=====================================
Write number: 303
Temperature: 1.028571
Total energy: -1163.745805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.745805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.637904 (E_RNA)
where:
Base-Base interactions energy: -816.806
where: short stacking energy: -338.938
Base-Backbone interact. energy: -0.412
local terms energy: -347.419579
where:
bonds (distance) C4'-P energy: -56.957
bonds (distance) P-C4' energy: -65.838
flat angles C4'-P-C4' energy: -79.597
flat angles P-C4'-P energy: -52.166
tors. eta vs tors. theta energy: -92.863
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: 5
=====================================
Write number: 303
Temperature: 1.092857
Total energy: -1096.115027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.115027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.351733 (E_RNA)
where:
Base-Base interactions energy: -768.868
where: short stacking energy: -321.035
Base-Backbone interact. energy: -1.040
local terms energy: -328.444244
where:
bonds (distance) C4'-P energy: -54.590
bonds (distance) P-C4' energy: -61.189
flat angles C4'-P-C4' energy: -73.401
flat angles P-C4'-P energy: -49.864
tors. eta vs tors. theta energy: -89.400
Dist. restrs. and SS energy: 2.237 (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: 3
=====================================
Write number: 303
Temperature: 1.157143
Total energy: -1045.298574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.298574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.935793 (E_RNA)
where:
Base-Base interactions energy: -750.573
where: short stacking energy: -303.320
Base-Backbone interact. energy: 3.058
local terms energy: -300.420824
where:
bonds (distance) C4'-P energy: -52.752
bonds (distance) P-C4' energy: -51.352
flat angles C4'-P-C4' energy: -73.044
flat angles P-C4'-P energy: -41.980
tors. eta vs tors. theta energy: -81.293
Dist. restrs. and SS energy: 2.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 303
Temperature: 1.221429
Total energy: -974.633179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.633179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.803477 (E_RNA)
where:
Base-Base interactions energy: -717.199
where: short stacking energy: -293.874
Base-Backbone interact. energy: 1.650
local terms energy: -264.254637
where:
bonds (distance) C4'-P energy: -46.568
bonds (distance) P-C4' energy: -60.137
flat angles C4'-P-C4' energy: -57.196
flat angles P-C4'-P energy: -28.343
tors. eta vs tors. theta energy: -72.011
Dist. restrs. and SS energy: 5.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 303
Temperature: 1.285714
Total energy: -925.952509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -925.952509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.562733 (E_RNA)
where:
Base-Base interactions energy: -671.474
where: short stacking energy: -288.451
Base-Backbone interact. energy: 0.263
local terms energy: -264.351128
where:
bonds (distance) C4'-P energy: -50.303
bonds (distance) P-C4' energy: -52.250
flat angles C4'-P-C4' energy: -64.530
flat angles P-C4'-P energy: -20.834
tors. eta vs tors. theta energy: -76.434
Dist. restrs. and SS energy: 9.610 (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: 8
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -852.728541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.728541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.119864 (E_RNA)
where:
Base-Base interactions energy: -608.225
where: short stacking energy: -245.119
Base-Backbone interact. energy: -0.478
local terms energy: -260.416279
where:
bonds (distance) C4'-P energy: -43.045
bonds (distance) P-C4' energy: -56.638
flat angles C4'-P-C4' energy: -62.833
flat angles P-C4'-P energy: -33.371
tors. eta vs tors. theta energy: -64.530
Dist. restrs. and SS energy: 16.391 (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: 7
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -1278.452068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.452068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.684380 (E_RNA)
where:
Base-Base interactions energy: -899.804
where: short stacking energy: -362.236
Base-Backbone interact. energy: 1.264
local terms energy: -381.388452
where:
bonds (distance) C4'-P energy: -68.858
bonds (distance) P-C4' energy: -70.657
flat angles C4'-P-C4' energy: -80.683
flat angles P-C4'-P energy: -53.055
tors. eta vs tors. theta energy: -108.135
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 304
Temperature: 0.964286
Total energy: -1202.969612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.969612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.931785 (E_RNA)
where:
Base-Base interactions energy: -860.035
where: short stacking energy: -366.486
Base-Backbone interact. energy: -0.336
local terms energy: -344.560441
where:
bonds (distance) C4'-P energy: -61.965
bonds (distance) P-C4' energy: -67.695
flat angles C4'-P-C4' energy: -69.263
flat angles P-C4'-P energy: -45.424
tors. eta vs tors. theta energy: -100.213
Dist. restrs. and SS energy: 1.962 (S_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: 304
Temperature: 1.028571
Total energy: -1169.710207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.710207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.578903 (E_RNA)
where:
Base-Base interactions energy: -827.245
where: short stacking energy: -346.557
Base-Backbone interact. energy: -0.134
local terms energy: -344.200509
where:
bonds (distance) C4'-P energy: -60.417
bonds (distance) P-C4' energy: -62.007
flat angles C4'-P-C4' energy: -66.437
flat angles P-C4'-P energy: -52.950
tors. eta vs tors. theta energy: -102.390
Dist. restrs. and SS energy: 1.869 (S_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: 304
Temperature: 1.092857
Total energy: -1104.673560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.673560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.611149 (E_RNA)
where:
Base-Base interactions energy: -780.260
where: short stacking energy: -326.697
Base-Backbone interact. energy: -0.760
local terms energy: -325.591938
where:
bonds (distance) C4'-P energy: -43.427
bonds (distance) P-C4' energy: -67.940
flat angles C4'-P-C4' energy: -73.980
flat angles P-C4'-P energy: -52.258
tors. eta vs tors. theta energy: -87.987
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: 5, replica: 3
=====================================
Write number: 304
Temperature: 1.157143
Total energy: -1015.503930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.503930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.246115 (E_RNA)
where:
Base-Base interactions energy: -722.502
where: short stacking energy: -282.843
Base-Backbone interact. energy: -0.528
local terms energy: -297.216458
where:
bonds (distance) C4'-P energy: -51.616
bonds (distance) P-C4' energy: -76.466
flat angles C4'-P-C4' energy: -59.749
flat angles P-C4'-P energy: -33.459
tors. eta vs tors. theta energy: -75.927
Dist. restrs. and SS energy: 4.742 (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: 304
Temperature: 1.221429
Total energy: -1017.242577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.242577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.529510 (E_RNA)
where:
Base-Base interactions energy: -716.323
where: short stacking energy: -279.304
Base-Backbone interact. energy: 0.014
local terms energy: -304.220123
where:
bonds (distance) C4'-P energy: -57.589
bonds (distance) P-C4' energy: -61.317
flat angles C4'-P-C4' energy: -66.275
flat angles P-C4'-P energy: -42.220
tors. eta vs tors. theta energy: -76.818
Dist. restrs. and SS energy: 3.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 304
Temperature: 1.285714
Total energy: -939.811969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.811969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.560336 (E_RNA)
where:
Base-Base interactions energy: -675.981
where: short stacking energy: -285.597
Base-Backbone interact. energy: -0.279
local terms energy: -275.300466
where:
bonds (distance) C4'-P energy: -58.537
bonds (distance) P-C4' energy: -60.845
flat angles C4'-P-C4' energy: -52.059
flat angles P-C4'-P energy: -28.235
tors. eta vs tors. theta energy: -75.625
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: 8, replica: 8
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -824.829734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.829734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.497363 (E_RNA)
where:
Base-Base interactions energy: -584.515
where: short stacking energy: -234.221
Base-Backbone interact. energy: -1.611
local terms energy: -255.371833
where:
bonds (distance) C4'-P energy: -42.589
bonds (distance) P-C4' energy: -52.436
flat angles C4'-P-C4' energy: -55.720
flat angles P-C4'-P energy: -35.806
tors. eta vs tors. theta energy: -68.821
Dist. restrs. and SS energy: 16.668 (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: 7
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -1265.521055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.521055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.726854 (E_RNA)
where:
Base-Base interactions energy: -905.301
where: short stacking energy: -372.623
Base-Backbone interact. energy: -0.004
local terms energy: -361.421547
where:
bonds (distance) C4'-P energy: -66.828
bonds (distance) P-C4' energy: -59.128
flat angles C4'-P-C4' energy: -70.849
flat angles P-C4'-P energy: -60.198
tors. eta vs tors. theta energy: -104.418
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: 4
=====================================
Write number: 305
Temperature: 0.964286
Total energy: -1210.366625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.366625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.252232 (E_RNA)
where:
Base-Base interactions energy: -858.886
where: short stacking energy: -372.768
Base-Backbone interact. energy: 0.179
local terms energy: -353.545329
where:
bonds (distance) C4'-P energy: -66.612
bonds (distance) P-C4' energy: -63.181
flat angles C4'-P-C4' energy: -77.615
flat angles P-C4'-P energy: -45.181
tors. eta vs tors. theta energy: -100.956
Dist. restrs. and SS energy: 1.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 305
Temperature: 1.028571
Total energy: -1138.328920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.328920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.725356 (E_RNA)
where:
Base-Base interactions energy: -798.738
where: short stacking energy: -323.959
Base-Backbone interact. energy: -1.055
local terms energy: -339.932252
where:
bonds (distance) C4'-P energy: -66.808
bonds (distance) P-C4' energy: -65.903
flat angles C4'-P-C4' energy: -64.916
flat angles P-C4'-P energy: -51.510
tors. eta vs tors. theta energy: -90.796
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: 4, replica: 5
=====================================
Write number: 305
Temperature: 1.092857
Total energy: -1118.045701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.045701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.503808 (E_RNA)
where:
Base-Base interactions energy: -786.378
where: short stacking energy: -322.340
Base-Backbone interact. energy: -0.491
local terms energy: -333.635245
where:
bonds (distance) C4'-P energy: -64.013
bonds (distance) P-C4' energy: -58.728
flat angles C4'-P-C4' energy: -69.696
flat angles P-C4'-P energy: -49.956
tors. eta vs tors. theta energy: -91.242
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: 5, replica: 3
=====================================
Write number: 305
Temperature: 1.157143
Total energy: -1038.552495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.552495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1042.477054 (E_RNA)
where:
Base-Base interactions energy: -727.389
where: short stacking energy: -292.403
Base-Backbone interact. energy: -1.104
local terms energy: -313.984579
where:
bonds (distance) C4'-P energy: -67.104
bonds (distance) P-C4' energy: -60.819
flat angles C4'-P-C4' energy: -66.782
flat angles P-C4'-P energy: -48.960
tors. eta vs tors. theta energy: -70.319
Dist. restrs. and SS energy: 3.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 305
Temperature: 1.221429
Total energy: -1028.223030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.223030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.640115 (E_RNA)
where:
Base-Base interactions energy: -722.583
where: short stacking energy: -289.180
Base-Backbone interact. energy: 0.334
local terms energy: -309.390574
where:
bonds (distance) C4'-P energy: -59.959
bonds (distance) P-C4' energy: -61.569
flat angles C4'-P-C4' energy: -63.871
flat angles P-C4'-P energy: -47.877
tors. eta vs tors. theta energy: -76.114
Dist. restrs. and SS energy: 3.417 (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: 2
=====================================
Write number: 305
Temperature: 1.285714
Total energy: -934.349420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -934.349420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.425359 (E_RNA)
where:
Base-Base interactions energy: -651.145
where: short stacking energy: -269.795
Base-Backbone interact. energy: -1.220
local terms energy: -292.059685
where:
bonds (distance) C4'-P energy: -44.258
bonds (distance) P-C4' energy: -61.794
flat angles C4'-P-C4' energy: -69.220
flat angles P-C4'-P energy: -46.685
tors. eta vs tors. theta energy: -70.103
Dist. restrs. and SS energy: 10.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -820.636266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -820.636266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.518012 (E_RNA)
where:
Base-Base interactions energy: -591.055
where: short stacking energy: -239.636
Base-Backbone interact. energy: -0.292
local terms energy: -252.170847
where:
bonds (distance) C4'-P energy: -48.951
bonds (distance) P-C4' energy: -44.002
flat angles C4'-P-C4' energy: -62.989
flat angles P-C4'-P energy: -27.401
tors. eta vs tors. theta energy: -68.829
Dist. restrs. and SS energy: 22.882 (S_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: 306
Temperature: 0.900000
Total energy: -1224.760603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.760603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.548538 (E_RNA)
where:
Base-Base interactions energy: -864.351
where: short stacking energy: -357.983
Base-Backbone interact. energy: -0.579
local terms energy: -361.619045
where:
bonds (distance) C4'-P energy: -57.510
bonds (distance) P-C4' energy: -71.982
flat angles C4'-P-C4' energy: -79.817
flat angles P-C4'-P energy: -55.344
tors. eta vs tors. theta energy: -96.966
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: 2, replica: 7
=====================================
Write number: 306
Temperature: 0.964286
Total energy: -1234.169696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.169696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.819018 (E_RNA)
where:
Base-Base interactions energy: -867.253
where: short stacking energy: -366.167
Base-Backbone interact. energy: -1.249
local terms energy: -367.317861
where:
bonds (distance) C4'-P energy: -63.848
bonds (distance) P-C4' energy: -73.194
flat angles C4'-P-C4' energy: -70.391
flat angles P-C4'-P energy: -54.069
tors. eta vs tors. theta energy: -105.816
Dist. restrs. and SS energy: 1.649 (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: 5
=====================================
Write number: 306
Temperature: 1.028571
Total energy: -1126.822321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.822321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.235368 (E_RNA)
where:
Base-Base interactions energy: -794.530
where: short stacking energy: -321.906
Base-Backbone interact. energy: -1.099
local terms energy: -332.606793
where:
bonds (distance) C4'-P energy: -59.691
bonds (distance) P-C4' energy: -71.915
flat angles C4'-P-C4' energy: -65.845
flat angles P-C4'-P energy: -49.513
tors. eta vs tors. theta energy: -85.643
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: 1
=====================================
Write number: 306
Temperature: 1.092857
Total energy: -1100.523847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.523847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.495686 (E_RNA)
where:
Base-Base interactions energy: -787.103
where: short stacking energy: -329.458
Base-Backbone interact. energy: -0.300
local terms energy: -314.092846
where:
bonds (distance) C4'-P energy: -58.227
bonds (distance) P-C4' energy: -56.321
flat angles C4'-P-C4' energy: -73.928
flat angles P-C4'-P energy: -39.083
tors. eta vs tors. theta energy: -86.534
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: 3
=====================================
Write number: 306
Temperature: 1.157143
Total energy: -1009.283990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1009.283990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.192270 (E_RNA)
where:
Base-Base interactions energy: -704.381
where: short stacking energy: -281.092
Base-Backbone interact. energy: -1.455
local terms energy: -306.355808
where:
bonds (distance) C4'-P energy: -59.782
bonds (distance) P-C4' energy: -63.645
flat angles C4'-P-C4' energy: -70.475
flat angles P-C4'-P energy: -40.199
tors. eta vs tors. theta energy: -72.255
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: 6, replica: 6
=====================================
Write number: 306
Temperature: 1.221429
Total energy: -985.389634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.389634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.743937 (E_RNA)
where:
Base-Base interactions energy: -690.220
where: short stacking energy: -288.331
Base-Backbone interact. energy: -0.444
local terms energy: -298.080421
where:
bonds (distance) C4'-P energy: -61.399
bonds (distance) P-C4' energy: -61.386
flat angles C4'-P-C4' energy: -62.368
flat angles P-C4'-P energy: -33.961
tors. eta vs tors. theta energy: -78.966
Dist. restrs. and SS energy: 3.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 306
Temperature: 1.285714
Total energy: -922.218699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.218699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.406211 (E_RNA)
where:
Base-Base interactions energy: -664.767
where: short stacking energy: -271.799
Base-Backbone interact. energy: -1.313
local terms energy: -263.325653
where:
bonds (distance) C4'-P energy: -32.045
bonds (distance) P-C4' energy: -55.220
flat angles C4'-P-C4' energy: -61.273
flat angles P-C4'-P energy: -44.189
tors. eta vs tors. theta energy: -70.598
Dist. restrs. and SS energy: 7.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -773.329744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.329744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.823119 (E_RNA)
where:
Base-Base interactions energy: -547.586
where: short stacking energy: -218.532
Base-Backbone interact. energy: -0.509
local terms energy: -240.728130
where:
bonds (distance) C4'-P energy: -62.294
bonds (distance) P-C4' energy: -43.391
flat angles C4'-P-C4' energy: -54.672
flat angles P-C4'-P energy: -30.476
tors. eta vs tors. theta energy: -49.895
Dist. restrs. and SS energy: 15.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -1240.377338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.377338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.542328 (E_RNA)
where:
Base-Base interactions energy: -879.618
where: short stacking energy: -367.050
Base-Backbone interact. energy: -0.488
local terms energy: -362.436272
where:
bonds (distance) C4'-P energy: -63.632
bonds (distance) P-C4' energy: -71.301
flat angles C4'-P-C4' energy: -74.394
flat angles P-C4'-P energy: -56.597
tors. eta vs tors. theta energy: -96.512
Dist. restrs. and SS energy: 2.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 307
Temperature: 0.964286
Total energy: -1235.730072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1235.730072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.906748 (E_RNA)
where:
Base-Base interactions energy: -864.333
where: short stacking energy: -363.108
Base-Backbone interact. energy: -2.871
local terms energy: -370.702060
where:
bonds (distance) C4'-P energy: -73.245
bonds (distance) P-C4' energy: -66.918
flat angles C4'-P-C4' energy: -75.744
flat angles P-C4'-P energy: -47.210
tors. eta vs tors. theta energy: -107.586
Dist. restrs. and SS energy: 2.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 307
Temperature: 1.028571
Total energy: -1121.528542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.528542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.050694 (E_RNA)
where:
Base-Base interactions energy: -776.926
where: short stacking energy: -330.101
Base-Backbone interact. energy: -0.414
local terms energy: -345.710250
where:
bonds (distance) C4'-P energy: -55.795
bonds (distance) P-C4' energy: -72.574
flat angles C4'-P-C4' energy: -77.909
flat angles P-C4'-P energy: -50.286
tors. eta vs tors. theta energy: -89.146
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: 4, replica: 1
=====================================
Write number: 307
Temperature: 1.092857
Total energy: -1111.131551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.131551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.040220 (E_RNA)
where:
Base-Base interactions energy: -778.912
where: short stacking energy: -323.799
Base-Backbone interact. energy: -1.121
local terms energy: -333.006719
where:
bonds (distance) C4'-P energy: -62.083
bonds (distance) P-C4' energy: -67.465
flat angles C4'-P-C4' energy: -62.223
flat angles P-C4'-P energy: -49.003
tors. eta vs tors. theta energy: -92.232
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: 5, replica: 3
=====================================
Write number: 307
Temperature: 1.157143
Total energy: -1037.914240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.914240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.464338 (E_RNA)
where:
Base-Base interactions energy: -751.594
where: short stacking energy: -295.877
Base-Backbone interact. energy: -1.263
local terms energy: -286.607180
where:
bonds (distance) C4'-P energy: -55.621
bonds (distance) P-C4' energy: -61.590
flat angles C4'-P-C4' energy: -63.427
flat angles P-C4'-P energy: -33.313
tors. eta vs tors. theta energy: -72.656
Dist. restrs. and SS energy: 1.550 (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: 6
=====================================
Write number: 307
Temperature: 1.221429
Total energy: -988.804090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -988.804090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.725107 (E_RNA)
where:
Base-Base interactions energy: -695.278
where: short stacking energy: -281.288
Base-Backbone interact. energy: 0.510
local terms energy: -297.957416
where:
bonds (distance) C4'-P energy: -59.028
bonds (distance) P-C4' energy: -61.362
flat angles C4'-P-C4' energy: -60.468
flat angles P-C4'-P energy: -39.261
tors. eta vs tors. theta energy: -77.837
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: 7, replica: 2
=====================================
Write number: 307
Temperature: 1.285714
Total energy: -911.397677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.397677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.743412 (E_RNA)
where:
Base-Base interactions energy: -656.305
where: short stacking energy: -263.555
Base-Backbone interact. energy: 1.592
local terms energy: -265.030595
where:
bonds (distance) C4'-P energy: -41.615
bonds (distance) P-C4' energy: -55.128
flat angles C4'-P-C4' energy: -65.217
flat angles P-C4'-P energy: -27.330
tors. eta vs tors. theta energy: -75.741
Dist. restrs. and SS energy: 8.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -803.794532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.794532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.473588 (E_RNA)
where:
Base-Base interactions energy: -586.783
where: short stacking energy: -238.858
Base-Backbone interact. energy: 5.398
local terms energy: -240.088958
where:
bonds (distance) C4'-P energy: -46.934
bonds (distance) P-C4' energy: -51.385
flat angles C4'-P-C4' energy: -52.043
flat angles P-C4'-P energy: -32.103
tors. eta vs tors. theta energy: -57.624
Dist. restrs. and SS energy: 17.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -1221.237584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.237584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.731622 (E_RNA)
where:
Base-Base interactions energy: -876.045
where: short stacking energy: -366.883
Base-Backbone interact. energy: -0.147
local terms energy: -346.539027
where:
bonds (distance) C4'-P energy: -62.565
bonds (distance) P-C4' energy: -64.947
flat angles C4'-P-C4' energy: -73.820
flat angles P-C4'-P energy: -48.106
tors. eta vs tors. theta energy: -97.101
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: 2, replica: 7
=====================================
Write number: 308
Temperature: 0.964286
Total energy: -1243.479674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.479674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.317721 (E_RNA)
where:
Base-Base interactions energy: -877.661
where: short stacking energy: -375.101
Base-Backbone interact. energy: -0.381
local terms energy: -367.276284
where:
bonds (distance) C4'-P energy: -71.309
bonds (distance) P-C4' energy: -63.796
flat angles C4'-P-C4' energy: -74.474
flat angles P-C4'-P energy: -43.104
tors. eta vs tors. theta energy: -114.593
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: 3, replica: 5
=====================================
Write number: 308
Temperature: 1.028571
Total energy: -1112.326030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.326030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.098349 (E_RNA)
where:
Base-Base interactions energy: -776.250
where: short stacking energy: -327.735
Base-Backbone interact. energy: -0.393
local terms energy: -336.455355
where:
bonds (distance) C4'-P energy: -67.000
bonds (distance) P-C4' energy: -65.577
flat angles C4'-P-C4' energy: -69.356
flat angles P-C4'-P energy: -46.593
tors. eta vs tors. theta energy: -87.930
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: 4, replica: 1
=====================================
Write number: 308
Temperature: 1.092857
Total energy: -1139.798962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.798962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.085881 (E_RNA)
where:
Base-Base interactions energy: -802.140
where: short stacking energy: -335.480
Base-Backbone interact. energy: -2.551
local terms energy: -336.395372
where:
bonds (distance) C4'-P energy: -65.865
bonds (distance) P-C4' energy: -56.633
flat angles C4'-P-C4' energy: -78.243
flat angles P-C4'-P energy: -47.485
tors. eta vs tors. theta energy: -88.170
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: 5, replica: 3
=====================================
Write number: 308
Temperature: 1.157143
Total energy: -1049.334188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.334188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.376263 (E_RNA)
where:
Base-Base interactions energy: -749.942
where: short stacking energy: -300.699
Base-Backbone interact. energy: -1.160
local terms energy: -300.274508
where:
bonds (distance) C4'-P energy: -51.421
bonds (distance) P-C4' energy: -57.721
flat angles C4'-P-C4' energy: -69.582
flat angles P-C4'-P energy: -42.155
tors. eta vs tors. theta energy: -79.396
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: 6, replica: 6
=====================================
Write number: 308
Temperature: 1.221429
Total energy: -980.331465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -980.331465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.027636 (E_RNA)
where:
Base-Base interactions energy: -706.587
where: short stacking energy: -275.151
Base-Backbone interact. energy: -1.573
local terms energy: -275.868309
where:
bonds (distance) C4'-P energy: -55.830
bonds (distance) P-C4' energy: -45.189
flat angles C4'-P-C4' energy: -62.828
flat angles P-C4'-P energy: -43.150
tors. eta vs tors. theta energy: -68.871
Dist. restrs. and SS energy: 3.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 308
Temperature: 1.285714
Total energy: -888.589647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.589647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -900.053860 (E_RNA)
where:
Base-Base interactions energy: -640.240
where: short stacking energy: -249.244
Base-Backbone interact. energy: -0.555
local terms energy: -259.259369
where:
bonds (distance) C4'-P energy: -49.187
bonds (distance) P-C4' energy: -47.136
flat angles C4'-P-C4' energy: -60.527
flat angles P-C4'-P energy: -40.482
tors. eta vs tors. theta energy: -61.927
Dist. restrs. and SS energy: 11.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -774.424878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.424878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.307021 (E_RNA)
where:
Base-Base interactions energy: -563.551
where: short stacking energy: -209.528
Base-Backbone interact. energy: -1.031
local terms energy: -224.725451
where:
bonds (distance) C4'-P energy: -46.899
bonds (distance) P-C4' energy: -62.033
flat angles C4'-P-C4' energy: -39.934
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -53.046
Dist. restrs. and SS energy: 14.882 (S_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: 309
Temperature: 0.900000
Total energy: -1240.312465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.312465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.060678 (E_RNA)
where:
Base-Base interactions energy: -884.183
where: short stacking energy: -364.923
Base-Backbone interact. energy: -0.377
local terms energy: -357.500896
where:
bonds (distance) C4'-P energy: -66.381
bonds (distance) P-C4' energy: -66.684
flat angles C4'-P-C4' energy: -73.717
flat angles P-C4'-P energy: -54.775
tors. eta vs tors. theta energy: -95.944
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 309
Temperature: 0.964286
Total energy: -1240.240479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.240479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.862874 (E_RNA)
where:
Base-Base interactions energy: -876.299
where: short stacking energy: -380.143
Base-Backbone interact. energy: -1.755
local terms energy: -364.253571
where:
bonds (distance) C4'-P energy: -63.949
bonds (distance) P-C4' energy: -63.834
flat angles C4'-P-C4' energy: -75.773
flat angles P-C4'-P energy: -49.238
tors. eta vs tors. theta energy: -111.460
Dist. restrs. and SS energy: 1.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 309
Temperature: 1.028571
Total energy: -1119.734504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.734504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.132962 (E_RNA)
where:
Base-Base interactions energy: -786.242
where: short stacking energy: -317.360
Base-Backbone interact. energy: -0.625
local terms energy: -335.266628
where:
bonds (distance) C4'-P energy: -52.912
bonds (distance) P-C4' energy: -64.685
flat angles C4'-P-C4' energy: -77.066
flat angles P-C4'-P energy: -55.093
tors. eta vs tors. theta energy: -85.511
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 309
Temperature: 1.092857
Total energy: -1119.556969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.556969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.863071 (E_RNA)
where:
Base-Base interactions energy: -801.214
where: short stacking energy: -335.318
Base-Backbone interact. energy: -0.246
local terms energy: -319.402652
where:
bonds (distance) C4'-P energy: -60.888
bonds (distance) P-C4' energy: -55.886
flat angles C4'-P-C4' energy: -70.587
flat angles P-C4'-P energy: -45.113
tors. eta vs tors. theta energy: -86.928
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: 5, replica: 3
=====================================
Write number: 309
Temperature: 1.157143
Total energy: -1038.203011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.203011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.463027 (E_RNA)
where:
Base-Base interactions energy: -742.815
where: short stacking energy: -289.138
Base-Backbone interact. energy: -0.660
local terms energy: -295.987237
where:
bonds (distance) C4'-P energy: -52.060
bonds (distance) P-C4' energy: -60.517
flat angles C4'-P-C4' energy: -66.856
flat angles P-C4'-P energy: -37.729
tors. eta vs tors. theta energy: -78.825
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: 2
=====================================
Write number: 309
Temperature: 1.221429
Total energy: -928.380089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.380089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.786076 (E_RNA)
where:
Base-Base interactions energy: -656.292
where: short stacking energy: -254.094
Base-Backbone interact. energy: -1.489
local terms energy: -278.004981
where:
bonds (distance) C4'-P energy: -57.145
bonds (distance) P-C4' energy: -63.049
flat angles C4'-P-C4' energy: -50.892
flat angles P-C4'-P energy: -36.222
tors. eta vs tors. theta energy: -70.697
Dist. restrs. and SS energy: 7.406 (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: 6
=====================================
Write number: 309
Temperature: 1.285714
Total energy: -964.485518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.485518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.828362 (E_RNA)
where:
Base-Base interactions energy: -687.757
where: short stacking energy: -277.378
Base-Backbone interact. energy: -1.461
local terms energy: -281.610728
where:
bonds (distance) C4'-P energy: -47.258
bonds (distance) P-C4' energy: -57.877
flat angles C4'-P-C4' energy: -61.274
flat angles P-C4'-P energy: -41.519
tors. eta vs tors. theta energy: -73.683
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: 8, replica: 8
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -779.999569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.999569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.541989 (E_RNA)
where:
Base-Base interactions energy: -554.243
where: short stacking energy: -204.772
Base-Backbone interact. energy: -1.064
local terms energy: -237.235113
where:
bonds (distance) C4'-P energy: -64.872
bonds (distance) P-C4' energy: -49.791
flat angles C4'-P-C4' energy: -40.406
flat angles P-C4'-P energy: -28.488
tors. eta vs tors. theta energy: -53.677
Dist. restrs. and SS energy: 12.542 (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: 7
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -1247.557386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.557386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.754248 (E_RNA)
where:
Base-Base interactions energy: -878.045
where: short stacking energy: -357.924
Base-Backbone interact. energy: -0.996
local terms energy: -369.757642
where:
bonds (distance) C4'-P energy: -59.318
bonds (distance) P-C4' energy: -74.486
flat angles C4'-P-C4' energy: -72.702
flat angles P-C4'-P energy: -54.764
tors. eta vs tors. theta energy: -108.487
Dist. restrs. and SS energy: 1.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 310
Temperature: 0.964286
Total energy: -1196.183247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.183247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.028607 (E_RNA)
where:
Base-Base interactions energy: -850.227
where: short stacking energy: -350.750
Base-Backbone interact. energy: -0.392
local terms energy: -347.409540
where:
bonds (distance) C4'-P energy: -64.827
bonds (distance) P-C4' energy: -62.086
flat angles C4'-P-C4' energy: -77.767
flat angles P-C4'-P energy: -44.957
tors. eta vs tors. theta energy: -97.772
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: 3, replica: 1
=====================================
Write number: 310
Temperature: 1.028571
Total energy: -1144.227625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.227625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.921946 (E_RNA)
where:
Base-Base interactions energy: -823.186
where: short stacking energy: -351.321
Base-Backbone interact. energy: -1.508
local terms energy: -321.228133
where:
bonds (distance) C4'-P energy: -69.077
bonds (distance) P-C4' energy: -49.289
flat angles C4'-P-C4' energy: -61.495
flat angles P-C4'-P energy: -48.806
tors. eta vs tors. theta energy: -92.560
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: 5
=====================================
Write number: 310
Temperature: 1.092857
Total energy: -1120.204589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.204589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.183728 (E_RNA)
where:
Base-Base interactions energy: -781.395
where: short stacking energy: -317.156
Base-Backbone interact. energy: -1.112
local terms energy: -339.676809
where:
bonds (distance) C4'-P energy: -59.328
bonds (distance) P-C4' energy: -66.942
flat angles C4'-P-C4' energy: -72.517
flat angles P-C4'-P energy: -48.181
tors. eta vs tors. theta energy: -92.709
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: 5, replica: 3
=====================================
Write number: 310
Temperature: 1.157143
Total energy: -1043.573048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.573048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.246140 (E_RNA)
where:
Base-Base interactions energy: -735.372
where: short stacking energy: -289.802
Base-Backbone interact. energy: -1.393
local terms energy: -308.480654
where:
bonds (distance) C4'-P energy: -58.803
bonds (distance) P-C4' energy: -61.209
flat angles C4'-P-C4' energy: -65.241
flat angles P-C4'-P energy: -40.234
tors. eta vs tors. theta energy: -82.993
Dist. restrs. and SS energy: 1.673 (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: 2
=====================================
Write number: 310
Temperature: 1.221429
Total energy: -984.303000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.303000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.663760 (E_RNA)
where:
Base-Base interactions energy: -686.296
where: short stacking energy: -285.667
Base-Backbone interact. energy: -1.156
local terms energy: -307.211685
where:
bonds (distance) C4'-P energy: -60.619
bonds (distance) P-C4' energy: -60.078
flat angles C4'-P-C4' energy: -74.487
flat angles P-C4'-P energy: -40.460
tors. eta vs tors. theta energy: -71.568
Dist. restrs. and SS energy: 10.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 310
Temperature: 1.285714
Total energy: -972.638039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -972.638039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.745939 (E_RNA)
where:
Base-Base interactions energy: -681.971
where: short stacking energy: -275.036
Base-Backbone interact. energy: 4.374
local terms energy: -301.148624
where:
bonds (distance) C4'-P energy: -53.457
bonds (distance) P-C4' energy: -59.582
flat angles C4'-P-C4' energy: -71.885
flat angles P-C4'-P energy: -46.003
tors. eta vs tors. theta energy: -70.223
Dist. restrs. and SS energy: 6.108 (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: 8
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -797.574864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.574864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.484821 (E_RNA)
where:
Base-Base interactions energy: -564.395
where: short stacking energy: -234.800
Base-Backbone interact. energy: -1.340
local terms energy: -246.750426
where:
bonds (distance) C4'-P energy: -60.328
bonds (distance) P-C4' energy: -57.782
flat angles C4'-P-C4' energy: -52.226
flat angles P-C4'-P energy: -29.145
tors. eta vs tors. theta energy: -47.270
Dist. restrs. and SS energy: 14.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -1251.483941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.483941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.248223 (E_RNA)
where:
Base-Base interactions energy: -883.082
where: short stacking energy: -361.704
Base-Backbone interact. energy: -1.666
local terms energy: -368.500021
where:
bonds (distance) C4'-P energy: -55.540
bonds (distance) P-C4' energy: -76.202
flat angles C4'-P-C4' energy: -78.143
flat angles P-C4'-P energy: -48.932
tors. eta vs tors. theta energy: -109.684
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: 2, replica: 4
=====================================
Write number: 311
Temperature: 0.964286
Total energy: -1205.624086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.624086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.126330 (E_RNA)
where:
Base-Base interactions energy: -849.233
where: short stacking energy: -357.928
Base-Backbone interact. energy: -0.351
local terms energy: -357.542254
where:
bonds (distance) C4'-P energy: -70.261
bonds (distance) P-C4' energy: -63.807
flat angles C4'-P-C4' energy: -72.050
flat angles P-C4'-P energy: -50.969
tors. eta vs tors. theta energy: -100.455
Dist. restrs. and SS energy: 1.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 311
Temperature: 1.028571
Total energy: -1153.235955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1153.235955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.597505 (E_RNA)
where:
Base-Base interactions energy: -822.677
where: short stacking energy: -337.529
Base-Backbone interact. energy: -0.820
local terms energy: -332.100767
where:
bonds (distance) C4'-P energy: -50.499
bonds (distance) P-C4' energy: -66.632
flat angles C4'-P-C4' energy: -62.967
flat angles P-C4'-P energy: -54.610
tors. eta vs tors. theta energy: -97.393
Dist. restrs. and SS energy: 2.362 (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: 5
=====================================
Write number: 311
Temperature: 1.092857
Total energy: -1106.141057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.141057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.606627 (E_RNA)
where:
Base-Base interactions energy: -787.559
where: short stacking energy: -344.353
Base-Backbone interact. energy: -0.728
local terms energy: -320.319184
where:
bonds (distance) C4'-P energy: -58.696
bonds (distance) P-C4' energy: -55.122
flat angles C4'-P-C4' energy: -74.221
flat angles P-C4'-P energy: -47.178
tors. eta vs tors. theta energy: -85.103
Dist. restrs. and SS energy: 2.466 (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: 3
=====================================
Write number: 311
Temperature: 1.157143
Total energy: -1052.974499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.974499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.661048 (E_RNA)
where:
Base-Base interactions energy: -756.288
where: short stacking energy: -310.173
Base-Backbone interact. energy: -0.993
local terms energy: -297.379727
where:
bonds (distance) C4'-P energy: -53.479
bonds (distance) P-C4' energy: -53.928
flat angles C4'-P-C4' energy: -61.641
flat angles P-C4'-P energy: -50.802
tors. eta vs tors. theta energy: -77.529
Dist. restrs. and SS energy: 1.687 (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: 6
=====================================
Write number: 311
Temperature: 1.221429
Total energy: -983.173884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.173884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.274931 (E_RNA)
where:
Base-Base interactions energy: -716.464
where: short stacking energy: -278.065
Base-Backbone interact. energy: 2.746
local terms energy: -272.557663
where:
bonds (distance) C4'-P energy: -44.346
bonds (distance) P-C4' energy: -40.747
flat angles C4'-P-C4' energy: -69.416
flat angles P-C4'-P energy: -49.513
tors. eta vs tors. theta energy: -68.536
Dist. restrs. and SS energy: 3.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 311
Temperature: 1.285714
Total energy: -884.929572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -884.929572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -890.356567 (E_RNA)
where:
Base-Base interactions energy: -642.349
where: short stacking energy: -256.241
Base-Backbone interact. energy: 0.600
local terms energy: -248.607779
where:
bonds (distance) C4'-P energy: -44.117
bonds (distance) P-C4' energy: -48.777
flat angles C4'-P-C4' energy: -49.426
flat angles P-C4'-P energy: -35.955
tors. eta vs tors. theta energy: -70.331
Dist. restrs. and SS energy: 5.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -772.942691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.942691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -788.343818 (E_RNA)
where:
Base-Base interactions energy: -580.836
where: short stacking energy: -234.145
Base-Backbone interact. energy: -2.086
local terms energy: -205.421535
where:
bonds (distance) C4'-P energy: -41.235
bonds (distance) P-C4' energy: -35.537
flat angles C4'-P-C4' energy: -43.651
flat angles P-C4'-P energy: -24.940
tors. eta vs tors. theta energy: -60.058
Dist. restrs. and SS energy: 15.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -1287.247638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1287.247638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1288.660469 (E_RNA)
where:
Base-Base interactions energy: -909.804
where: short stacking energy: -382.510
Base-Backbone interact. energy: -0.770
local terms energy: -378.427033
where:
bonds (distance) C4'-P energy: -72.486
bonds (distance) P-C4' energy: -64.454
flat angles C4'-P-C4' energy: -65.323
flat angles P-C4'-P energy: -60.767
tors. eta vs tors. theta energy: -115.397
Dist. restrs. and SS energy: 1.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 312
Temperature: 0.964286
Total energy: -1206.263264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.263264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.865233 (E_RNA)
where:
Base-Base interactions energy: -855.258
where: short stacking energy: -365.986
Base-Backbone interact. energy: -0.572
local terms energy: -352.034959
where:
bonds (distance) C4'-P energy: -59.312
bonds (distance) P-C4' energy: -71.478
flat angles C4'-P-C4' energy: -76.040
flat angles P-C4'-P energy: -46.343
tors. eta vs tors. theta energy: -98.862
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 312
Temperature: 1.028571
Total energy: -1173.023841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.023841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.717162 (E_RNA)
where:
Base-Base interactions energy: -838.299
where: short stacking energy: -359.719
Base-Backbone interact. energy: -0.512
local terms energy: -335.906732
where:
bonds (distance) C4'-P energy: -54.432
bonds (distance) P-C4' energy: -60.036
flat angles C4'-P-C4' energy: -75.652
flat angles P-C4'-P energy: -44.290
tors. eta vs tors. theta energy: -101.498
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: 4, replica: 5
=====================================
Write number: 312
Temperature: 1.092857
Total energy: -1093.870051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.870051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.388301 (E_RNA)
where:
Base-Base interactions energy: -768.362
where: short stacking energy: -312.436
Base-Backbone interact. energy: 0.111
local terms energy: -327.137395
where:
bonds (distance) C4'-P energy: -61.530
bonds (distance) P-C4' energy: -71.847
flat angles C4'-P-C4' energy: -69.257
flat angles P-C4'-P energy: -41.031
tors. eta vs tors. theta energy: -83.473
Dist. restrs. and SS energy: 1.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 312
Temperature: 1.157143
Total energy: -1080.332369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.332369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.241194 (E_RNA)
where:
Base-Base interactions energy: -758.808
where: short stacking energy: -314.546
Base-Backbone interact. energy: -0.463
local terms energy: -322.995099
where:
bonds (distance) C4'-P energy: -60.378
bonds (distance) P-C4' energy: -62.141
flat angles C4'-P-C4' energy: -69.659
flat angles P-C4'-P energy: -48.844
tors. eta vs tors. theta energy: -81.973
Dist. restrs. and SS energy: 1.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 312
Temperature: 1.221429
Total energy: -1005.722543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.722543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1007.109649 (E_RNA)
where:
Base-Base interactions energy: -726.577
where: short stacking energy: -306.163
Base-Backbone interact. energy: -2.013
local terms energy: -278.519460
where:
bonds (distance) C4'-P energy: -38.904
bonds (distance) P-C4' energy: -59.802
flat angles C4'-P-C4' energy: -59.592
flat angles P-C4'-P energy: -47.055
tors. eta vs tors. theta energy: -73.166
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: 8
=====================================
Write number: 312
Temperature: 1.285714
Total energy: -816.681949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.681949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.292483 (E_RNA)
where:
Base-Base interactions energy: -573.443
where: short stacking energy: -221.788
Base-Backbone interact. energy: -0.892
local terms energy: -256.957858
where:
bonds (distance) C4'-P energy: -46.083
bonds (distance) P-C4' energy: -62.982
flat angles C4'-P-C4' energy: -64.895
flat angles P-C4'-P energy: -20.539
tors. eta vs tors. theta energy: -62.459
Dist. restrs. and SS energy: 14.611 (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: 2
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -855.484328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.484328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.604526 (E_RNA)
where:
Base-Base interactions energy: -612.805
where: short stacking energy: -223.122
Base-Backbone interact. energy: -2.485
local terms energy: -250.314889
where:
bonds (distance) C4'-P energy: -55.699
bonds (distance) P-C4' energy: -52.655
flat angles C4'-P-C4' energy: -51.523
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -67.410
Dist. restrs. and SS energy: 10.120 (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: 313
Temperature: 0.900000
Total energy: -1265.859163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.859163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.747780 (E_RNA)
where:
Base-Base interactions energy: -887.873
where: short stacking energy: -381.907
Base-Backbone interact. energy: 1.494
local terms energy: -381.592054
where:
bonds (distance) C4'-P energy: -59.647
bonds (distance) P-C4' energy: -67.707
flat angles C4'-P-C4' energy: -76.871
flat angles P-C4'-P energy: -64.155
tors. eta vs tors. theta energy: -113.211
Dist. restrs. and SS energy: 1.889 (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: 4
=====================================
Write number: 313
Temperature: 0.964286
Total energy: -1200.023791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.023791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.820934 (E_RNA)
where:
Base-Base interactions energy: -853.285
where: short stacking energy: -363.259
Base-Backbone interact. energy: 0.790
local terms energy: -351.244763
where:
bonds (distance) C4'-P energy: -65.718
bonds (distance) P-C4' energy: -58.990
flat angles C4'-P-C4' energy: -73.095
flat angles P-C4'-P energy: -59.562
tors. eta vs tors. theta energy: -93.880
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 313
Temperature: 1.028571
Total energy: -1134.171515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.171515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.192545 (E_RNA)
where:
Base-Base interactions energy: -807.825
where: short stacking energy: -340.801
Base-Backbone interact. energy: 1.944
local terms energy: -329.311219
where:
bonds (distance) C4'-P energy: -66.731
bonds (distance) P-C4' energy: -57.347
flat angles C4'-P-C4' energy: -65.261
flat angles P-C4'-P energy: -45.914
tors. eta vs tors. theta energy: -94.058
Dist. restrs. and SS energy: 1.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 313
Temperature: 1.092857
Total energy: -1072.087359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.087359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.602729 (E_RNA)
where:
Base-Base interactions energy: -762.528
where: short stacking energy: -299.089
Base-Backbone interact. energy: -1.883
local terms energy: -309.191220
where:
bonds (distance) C4'-P energy: -58.215
bonds (distance) P-C4' energy: -61.680
flat angles C4'-P-C4' energy: -69.093
flat angles P-C4'-P energy: -43.502
tors. eta vs tors. theta energy: -76.701
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: 5, replica: 5
=====================================
Write number: 313
Temperature: 1.157143
Total energy: -1057.704182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.704182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.632781 (E_RNA)
where:
Base-Base interactions energy: -754.309
where: short stacking energy: -294.850
Base-Backbone interact. energy: -0.356
local terms energy: -304.967969
where:
bonds (distance) C4'-P energy: -50.194
bonds (distance) P-C4' energy: -63.537
flat angles C4'-P-C4' energy: -59.852
flat angles P-C4'-P energy: -48.270
tors. eta vs tors. theta energy: -83.115
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: 6, replica: 6
=====================================
Write number: 313
Temperature: 1.221429
Total energy: -1005.926832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.926832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.054743 (E_RNA)
where:
Base-Base interactions energy: -718.051
where: short stacking energy: -285.977
Base-Backbone interact. energy: -0.118
local terms energy: -289.886117
where:
bonds (distance) C4'-P energy: -57.435
bonds (distance) P-C4' energy: -56.921
flat angles C4'-P-C4' energy: -60.919
flat angles P-C4'-P energy: -43.654
tors. eta vs tors. theta energy: -70.958
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 313
Temperature: 1.285714
Total energy: -816.264148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.264148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.052123 (E_RNA)
where:
Base-Base interactions energy: -569.052
where: short stacking energy: -232.337
Base-Backbone interact. energy: 0.131
local terms energy: -258.130778
where:
bonds (distance) C4'-P energy: -62.823
bonds (distance) P-C4' energy: -59.116
flat angles C4'-P-C4' energy: -59.348
flat angles P-C4'-P energy: -19.937
tors. eta vs tors. theta energy: -56.908
Dist. restrs. and SS energy: 10.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -888.471167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.471167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.468016 (E_RNA)
where:
Base-Base interactions energy: -640.166
where: short stacking energy: -267.928
Base-Backbone interact. energy: -2.470
local terms energy: -256.831869
where:
bonds (distance) C4'-P energy: -44.434
bonds (distance) P-C4' energy: -48.767
flat angles C4'-P-C4' energy: -54.686
flat angles P-C4'-P energy: -29.227
tors. eta vs tors. theta energy: -79.718
Dist. restrs. and SS energy: 10.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -1264.344408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.344408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.970896 (E_RNA)
where:
Base-Base interactions energy: -885.374
where: short stacking energy: -376.049
Base-Backbone interact. energy: -0.489
local terms energy: -380.107346
where:
bonds (distance) C4'-P energy: -66.384
bonds (distance) P-C4' energy: -67.857
flat angles C4'-P-C4' energy: -82.299
flat angles P-C4'-P energy: -56.920
tors. eta vs tors. theta energy: -106.649
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: 2, replica: 4
=====================================
Write number: 314
Temperature: 0.964286
Total energy: -1199.849167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.849167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.211275 (E_RNA)
where:
Base-Base interactions energy: -854.161
where: short stacking energy: -361.705
Base-Backbone interact. energy: -0.055
local terms energy: -347.995159
where:
bonds (distance) C4'-P energy: -63.457
bonds (distance) P-C4' energy: -64.718
flat angles C4'-P-C4' energy: -76.027
flat angles P-C4'-P energy: -46.284
tors. eta vs tors. theta energy: -97.508
Dist. restrs. and SS energy: 2.362 (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: 3
=====================================
Write number: 314
Temperature: 1.028571
Total energy: -1101.939233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.939233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.113806 (E_RNA)
where:
Base-Base interactions energy: -776.176
where: short stacking energy: -318.554
Base-Backbone interact. energy: -0.955
local terms energy: -326.982761
where:
bonds (distance) C4'-P energy: -61.778
bonds (distance) P-C4' energy: -57.307
flat angles C4'-P-C4' energy: -72.241
flat angles P-C4'-P energy: -49.824
tors. eta vs tors. theta energy: -85.832
Dist. restrs. and SS energy: 2.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 314
Temperature: 1.092857
Total energy: -1115.949344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.949344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.552059 (E_RNA)
where:
Base-Base interactions energy: -771.888
where: short stacking energy: -326.731
Base-Backbone interact. energy: -0.539
local terms energy: -348.124898
where:
bonds (distance) C4'-P energy: -67.718
bonds (distance) P-C4' energy: -59.286
flat angles C4'-P-C4' energy: -73.217
flat angles P-C4'-P energy: -50.136
tors. eta vs tors. theta energy: -97.767
Dist. restrs. and SS energy: 4.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 314
Temperature: 1.157143
Total energy: -1053.378479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.378479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.015873 (E_RNA)
where:
Base-Base interactions energy: -735.603
where: short stacking energy: -294.479
Base-Backbone interact. energy: -0.523
local terms energy: -320.889513
where:
bonds (distance) C4'-P energy: -61.347
bonds (distance) P-C4' energy: -57.767
flat angles C4'-P-C4' energy: -72.118
flat angles P-C4'-P energy: -50.041
tors. eta vs tors. theta energy: -79.617
Dist. restrs. and SS energy: 3.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 314
Temperature: 1.221429
Total energy: -1024.025655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.025655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.434613 (E_RNA)
where:
Base-Base interactions energy: -727.089
where: short stacking energy: -283.365
Base-Backbone interact. energy: 4.963
local terms energy: -306.309123
where:
bonds (distance) C4'-P energy: -56.559
bonds (distance) P-C4' energy: -63.874
flat angles C4'-P-C4' energy: -63.996
flat angles P-C4'-P energy: -48.974
tors. eta vs tors. theta energy: -72.907
Dist. restrs. and SS energy: 4.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 314
Temperature: 1.285714
Total energy: -910.808007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.808007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -927.791060 (E_RNA)
where:
Base-Base interactions energy: -651.388
where: short stacking energy: -259.482
Base-Backbone interact. energy: -0.775
local terms energy: -275.628767
where:
bonds (distance) C4'-P energy: -53.443
bonds (distance) P-C4' energy: -52.134
flat angles C4'-P-C4' energy: -61.585
flat angles P-C4'-P energy: -43.454
tors. eta vs tors. theta energy: -65.012
Dist. restrs. and SS energy: 16.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -835.167131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.167131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.678706 (E_RNA)
where:
Base-Base interactions energy: -590.900
where: short stacking energy: -236.556
Base-Backbone interact. energy: 0.895
local terms energy: -254.673664
where:
bonds (distance) C4'-P energy: -46.317
bonds (distance) P-C4' energy: -63.229
flat angles C4'-P-C4' energy: -63.241
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -56.649
Dist. restrs. and SS energy: 9.512 (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: 7
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -1278.193444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.193444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.556114 (E_RNA)
where:
Base-Base interactions energy: -908.228
where: short stacking energy: -391.999
Base-Backbone interact. energy: -0.521
local terms energy: -371.169657
where:
bonds (distance) C4'-P energy: -58.032
bonds (distance) P-C4' energy: -65.287
flat angles C4'-P-C4' energy: -78.716
flat angles P-C4'-P energy: -53.224
tors. eta vs tors. theta energy: -115.910
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 315
Temperature: 0.964286
Total energy: -1183.407190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.407190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.568740 (E_RNA)
where:
Base-Base interactions energy: -830.856
where: short stacking energy: -345.228
Base-Backbone interact. energy: -0.496
local terms energy: -354.216470
where:
bonds (distance) C4'-P energy: -62.374
bonds (distance) P-C4' energy: -68.886
flat angles C4'-P-C4' energy: -78.518
flat angles P-C4'-P energy: -46.285
tors. eta vs tors. theta energy: -98.153
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: 3, replica: 3
=====================================
Write number: 315
Temperature: 1.028571
Total energy: -1131.579546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.579546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.917182 (E_RNA)
where:
Base-Base interactions energy: -798.281
where: short stacking energy: -329.934
Base-Backbone interact. energy: -1.283
local terms energy: -333.352540
where:
bonds (distance) C4'-P energy: -60.341
bonds (distance) P-C4' energy: -51.941
flat angles C4'-P-C4' energy: -75.406
flat angles P-C4'-P energy: -51.654
tors. eta vs tors. theta energy: -94.011
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: 1
=====================================
Write number: 315
Temperature: 1.092857
Total energy: -1104.160880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.160880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.340030 (E_RNA)
where:
Base-Base interactions energy: -768.508
where: short stacking energy: -334.848
Base-Backbone interact. energy: -0.351
local terms energy: -338.481537
where:
bonds (distance) C4'-P energy: -74.280
bonds (distance) P-C4' energy: -54.769
flat angles C4'-P-C4' energy: -70.913
flat angles P-C4'-P energy: -44.960
tors. eta vs tors. theta energy: -93.560
Dist. restrs. and SS energy: 3.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 315
Temperature: 1.157143
Total energy: -1059.738355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.738355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.922896 (E_RNA)
where:
Base-Base interactions energy: -748.150
where: short stacking energy: -297.739
Base-Backbone interact. energy: 1.209
local terms energy: -314.982602
where:
bonds (distance) C4'-P energy: -57.957
bonds (distance) P-C4' energy: -59.619
flat angles C4'-P-C4' energy: -74.685
flat angles P-C4'-P energy: -41.131
tors. eta vs tors. theta energy: -81.592
Dist. restrs. and SS energy: 2.185 (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: 315
Temperature: 1.221429
Total energy: -1013.392291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.392291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.064379 (E_RNA)
where:
Base-Base interactions energy: -727.805
where: short stacking energy: -292.693
Base-Backbone interact. energy: -0.918
local terms energy: -287.341205
where:
bonds (distance) C4'-P energy: -60.939
bonds (distance) P-C4' energy: -50.057
flat angles C4'-P-C4' energy: -60.883
flat angles P-C4'-P energy: -43.284
tors. eta vs tors. theta energy: -72.179
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: 7, replica: 2
=====================================
Write number: 315
Temperature: 1.285714
Total energy: -909.305486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.305486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -919.121677 (E_RNA)
where:
Base-Base interactions energy: -668.364
where: short stacking energy: -275.148
Base-Backbone interact. energy: 1.593
local terms energy: -252.350443
where:
bonds (distance) C4'-P energy: -46.350
bonds (distance) P-C4' energy: -57.932
flat angles C4'-P-C4' energy: -51.160
flat angles P-C4'-P energy: -27.385
tors. eta vs tors. theta energy: -69.524
Dist. restrs. and SS energy: 9.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -826.212993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.212993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.305629 (E_RNA)
where:
Base-Base interactions energy: -587.627
where: short stacking energy: -247.525
Base-Backbone interact. energy: 1.212
local terms energy: -251.890021
where:
bonds (distance) C4'-P energy: -47.797
bonds (distance) P-C4' energy: -50.630
flat angles C4'-P-C4' energy: -55.009
flat angles P-C4'-P energy: -31.332
tors. eta vs tors. theta energy: -67.121
Dist. restrs. and SS energy: 12.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -1273.460760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.460760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.153431 (E_RNA)
where:
Base-Base interactions energy: -902.534
where: short stacking energy: -397.358
Base-Backbone interact. energy: -1.080
local terms energy: -371.672943
where:
bonds (distance) C4'-P energy: -60.732
bonds (distance) P-C4' energy: -68.565
flat angles C4'-P-C4' energy: -76.064
flat angles P-C4'-P energy: -48.091
tors. eta vs tors. theta energy: -118.221
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 316
Temperature: 0.964286
Total energy: -1191.169329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.169329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.227628 (E_RNA)
where:
Base-Base interactions energy: -844.890
where: short stacking energy: -348.837
Base-Backbone interact. energy: -1.005
local terms energy: -347.332423
where:
bonds (distance) C4'-P energy: -66.282
bonds (distance) P-C4' energy: -65.584
flat angles C4'-P-C4' energy: -81.550
flat angles P-C4'-P energy: -43.224
tors. eta vs tors. theta energy: -90.692
Dist. restrs. and SS energy: 2.058 (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: 3
=====================================
Write number: 316
Temperature: 1.028571
Total energy: -1135.082465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.082465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.882143 (E_RNA)
where:
Base-Base interactions energy: -798.885
where: short stacking energy: -344.304
Base-Backbone interact. energy: -0.631
local terms energy: -337.366933
where:
bonds (distance) C4'-P energy: -51.403
bonds (distance) P-C4' energy: -60.565
flat angles C4'-P-C4' energy: -74.042
flat angles P-C4'-P energy: -56.980
tors. eta vs tors. theta energy: -94.377
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: 4, replica: 1
=====================================
Write number: 316
Temperature: 1.092857
Total energy: -1113.589141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.589141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.920200 (E_RNA)
where:
Base-Base interactions energy: -798.560
where: short stacking energy: -324.267
Base-Backbone interact. energy: -0.238
local terms energy: -318.121621
where:
bonds (distance) C4'-P energy: -60.967
bonds (distance) P-C4' energy: -55.776
flat angles C4'-P-C4' energy: -64.493
flat angles P-C4'-P energy: -50.409
tors. eta vs tors. theta energy: -86.476
Dist. restrs. and SS energy: 3.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 316
Temperature: 1.157143
Total energy: -1062.774807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.774807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.793094 (E_RNA)
where:
Base-Base interactions energy: -758.519
where: short stacking energy: -307.402
Base-Backbone interact. energy: -2.294
local terms energy: -302.979724
where:
bonds (distance) C4'-P energy: -49.279
bonds (distance) P-C4' energy: -59.235
flat angles C4'-P-C4' energy: -66.780
flat angles P-C4'-P energy: -44.883
tors. eta vs tors. theta energy: -82.803
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: 6, replica: 6
=====================================
Write number: 316
Temperature: 1.221429
Total energy: -997.565620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.565620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.222126 (E_RNA)
where:
Base-Base interactions energy: -729.095
where: short stacking energy: -287.761
Base-Backbone interact. energy: -0.451
local terms energy: -271.676999
where:
bonds (distance) C4'-P energy: -46.749
bonds (distance) P-C4' energy: -59.426
flat angles C4'-P-C4' energy: -62.888
flat angles P-C4'-P energy: -27.756
tors. eta vs tors. theta energy: -74.859
Dist. restrs. and SS energy: 3.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 316
Temperature: 1.285714
Total energy: -949.372883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -949.372883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -964.852916 (E_RNA)
where:
Base-Base interactions energy: -658.601
where: short stacking energy: -265.805
Base-Backbone interact. energy: 0.206
local terms energy: -306.458683
where:
bonds (distance) C4'-P energy: -64.279
bonds (distance) P-C4' energy: -62.331
flat angles C4'-P-C4' energy: -66.355
flat angles P-C4'-P energy: -35.722
tors. eta vs tors. theta energy: -77.771
Dist. restrs. and SS energy: 15.480 (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: 8
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -814.560185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.560185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.119992 (E_RNA)
where:
Base-Base interactions energy: -570.493
where: short stacking energy: -224.338
Base-Backbone interact. energy: -1.082
local terms energy: -264.545793
where:
bonds (distance) C4'-P energy: -55.973
bonds (distance) P-C4' energy: -54.679
flat angles C4'-P-C4' energy: -50.388
flat angles P-C4'-P energy: -41.655
tors. eta vs tors. theta energy: -61.851
Dist. restrs. and SS energy: 21.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -1274.183460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.183460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.222618 (E_RNA)
where:
Base-Base interactions energy: -887.365
where: short stacking energy: -385.175
Base-Backbone interact. energy: -0.857
local terms energy: -388.000580
where:
bonds (distance) C4'-P energy: -65.244
bonds (distance) P-C4' energy: -72.023
flat angles C4'-P-C4' energy: -81.993
flat angles P-C4'-P energy: -53.746
tors. eta vs tors. theta energy: -114.995
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: 2, replica: 4
=====================================
Write number: 317
Temperature: 0.964286
Total energy: -1180.145782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.145782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.232996 (E_RNA)
where:
Base-Base interactions energy: -843.060
where: short stacking energy: -332.995
Base-Backbone interact. energy: -0.511
local terms energy: -338.662906
where:
bonds (distance) C4'-P energy: -64.079
bonds (distance) P-C4' energy: -67.800
flat angles C4'-P-C4' energy: -66.188
flat angles P-C4'-P energy: -49.930
tors. eta vs tors. theta energy: -90.667
Dist. restrs. and SS energy: 2.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 317
Temperature: 1.028571
Total energy: -1127.555569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.555569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.417474 (E_RNA)
where:
Base-Base interactions energy: -785.428
where: short stacking energy: -331.622
Base-Backbone interact. energy: -0.256
local terms energy: -343.732843
where:
bonds (distance) C4'-P energy: -66.638
bonds (distance) P-C4' energy: -62.945
flat angles C4'-P-C4' energy: -71.999
flat angles P-C4'-P energy: -51.232
tors. eta vs tors. theta energy: -90.920
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: 4, replica: 1
=====================================
Write number: 317
Temperature: 1.092857
Total energy: -1113.113530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.113530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.724806 (E_RNA)
where:
Base-Base interactions energy: -794.569
where: short stacking energy: -331.468
Base-Backbone interact. energy: -1.559
local terms energy: -319.597407
where:
bonds (distance) C4'-P energy: -53.863
bonds (distance) P-C4' energy: -62.664
flat angles C4'-P-C4' energy: -70.400
flat angles P-C4'-P energy: -33.106
tors. eta vs tors. theta energy: -99.566
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: 5, replica: 5
=====================================
Write number: 317
Temperature: 1.157143
Total energy: -1075.101288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.101288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.091881 (E_RNA)
where:
Base-Base interactions energy: -752.877
where: short stacking energy: -308.319
Base-Backbone interact. energy: -1.917
local terms energy: -323.297459
where:
bonds (distance) C4'-P energy: -63.309
bonds (distance) P-C4' energy: -68.768
flat angles C4'-P-C4' energy: -68.091
flat angles P-C4'-P energy: -45.657
tors. eta vs tors. theta energy: -77.472
Dist. restrs. and SS energy: 2.991 (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: 317
Temperature: 1.221429
Total energy: -995.323225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.323225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -998.209255 (E_RNA)
where:
Base-Base interactions energy: -698.464
where: short stacking energy: -274.573
Base-Backbone interact. energy: -1.657
local terms energy: -298.088232
where:
bonds (distance) C4'-P energy: -53.308
bonds (distance) P-C4' energy: -61.157
flat angles C4'-P-C4' energy: -75.520
flat angles P-C4'-P energy: -42.555
tors. eta vs tors. theta energy: -65.548
Dist. restrs. and SS energy: 2.886 (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: 317
Temperature: 1.285714
Total energy: -896.955645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -896.955645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -908.020665 (E_RNA)
where:
Base-Base interactions energy: -638.518
where: short stacking energy: -259.635
Base-Backbone interact. energy: -0.382
local terms energy: -269.121366
where:
bonds (distance) C4'-P energy: -42.362
bonds (distance) P-C4' energy: -64.414
flat angles C4'-P-C4' energy: -52.595
flat angles P-C4'-P energy: -33.263
tors. eta vs tors. theta energy: -76.487
Dist. restrs. and SS energy: 11.065 (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: 8
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -831.238223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.238223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.326720 (E_RNA)
where:
Base-Base interactions energy: -587.644
where: short stacking energy: -220.334
Base-Backbone interact. energy: -1.854
local terms energy: -253.828188
where:
bonds (distance) C4'-P energy: -45.276
bonds (distance) P-C4' energy: -48.969
flat angles C4'-P-C4' energy: -62.948
flat angles P-C4'-P energy: -31.723
tors. eta vs tors. theta energy: -64.912
Dist. restrs. and SS energy: 12.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -1272.746441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.746441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.041572 (E_RNA)
where:
Base-Base interactions energy: -892.259
where: short stacking energy: -387.522
Base-Backbone interact. energy: -0.614
local terms energy: -381.168450
where:
bonds (distance) C4'-P energy: -65.939
bonds (distance) P-C4' energy: -69.365
flat angles C4'-P-C4' energy: -79.954
flat angles P-C4'-P energy: -52.925
tors. eta vs tors. theta energy: -112.985
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: 2, replica: 4
=====================================
Write number: 318
Temperature: 0.964286
Total energy: -1200.258570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.258570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.332378 (E_RNA)
where:
Base-Base interactions energy: -856.228
where: short stacking energy: -360.201
Base-Backbone interact. energy: 1.128
local terms energy: -349.593150
where:
bonds (distance) C4'-P energy: -56.824
bonds (distance) P-C4' energy: -76.196
flat angles C4'-P-C4' energy: -67.800
flat angles P-C4'-P energy: -53.326
tors. eta vs tors. theta energy: -95.447
Dist. restrs. and SS energy: 3.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 318
Temperature: 1.028571
Total energy: -1144.853149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.853149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.938540 (E_RNA)
where:
Base-Base interactions energy: -813.978
where: short stacking energy: -344.467
Base-Backbone interact. energy: -1.255
local terms energy: -331.705630
where:
bonds (distance) C4'-P energy: -54.713
bonds (distance) P-C4' energy: -64.178
flat angles C4'-P-C4' energy: -69.895
flat angles P-C4'-P energy: -44.117
tors. eta vs tors. theta energy: -98.804
Dist. restrs. and SS energy: 2.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 318
Temperature: 1.092857
Total energy: -1126.427358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.427358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.103963 (E_RNA)
where:
Base-Base interactions energy: -782.187
where: short stacking energy: -326.419
Base-Backbone interact. energy: -0.020
local terms energy: -345.897469
where:
bonds (distance) C4'-P energy: -63.599
bonds (distance) P-C4' energy: -65.652
flat angles C4'-P-C4' energy: -68.514
flat angles P-C4'-P energy: -52.727
tors. eta vs tors. theta energy: -95.405
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: 5, replica: 5
=====================================
Write number: 318
Temperature: 1.157143
Total energy: -1091.351406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.351406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.025887 (E_RNA)
where:
Base-Base interactions energy: -773.222
where: short stacking energy: -316.569
Base-Backbone interact. energy: -0.391
local terms energy: -319.413183
where:
bonds (distance) C4'-P energy: -55.902
bonds (distance) P-C4' energy: -63.787
flat angles C4'-P-C4' energy: -71.811
flat angles P-C4'-P energy: -42.005
tors. eta vs tors. theta energy: -85.908
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: 6, replica: 6
=====================================
Write number: 318
Temperature: 1.221429
Total energy: -1003.467753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.467753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1010.344911 (E_RNA)
where:
Base-Base interactions energy: -701.794
where: short stacking energy: -279.923
Base-Backbone interact. energy: -1.198
local terms energy: -307.353154
where:
bonds (distance) C4'-P energy: -60.298
bonds (distance) P-C4' energy: -59.785
flat angles C4'-P-C4' energy: -66.309
flat angles P-C4'-P energy: -45.344
tors. eta vs tors. theta energy: -75.618
Dist. restrs. and SS energy: 6.877 (S_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: 318
Temperature: 1.285714
Total energy: -900.311770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.311770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -913.805870 (E_RNA)
where:
Base-Base interactions energy: -633.496
where: short stacking energy: -257.479
Base-Backbone interact. energy: 4.284
local terms energy: -284.594114
where:
bonds (distance) C4'-P energy: -57.500
bonds (distance) P-C4' energy: -55.449
flat angles C4'-P-C4' energy: -60.650
flat angles P-C4'-P energy: -33.396
tors. eta vs tors. theta energy: -77.599
Dist. restrs. and SS energy: 13.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -827.791897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.791897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -841.269845 (E_RNA)
where:
Base-Base interactions energy: -593.633
where: short stacking energy: -233.785
Base-Backbone interact. energy: 2.594
local terms energy: -250.230047
where:
bonds (distance) C4'-P energy: -36.909
bonds (distance) P-C4' energy: -62.189
flat angles C4'-P-C4' energy: -56.367
flat angles P-C4'-P energy: -30.400
tors. eta vs tors. theta energy: -64.365
Dist. restrs. and SS energy: 13.478 (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: 7
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -1259.677751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.677751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.242426 (E_RNA)
where:
Base-Base interactions energy: -895.281
where: short stacking energy: -374.096
Base-Backbone interact. energy: -1.095
local terms energy: -364.866775
where:
bonds (distance) C4'-P energy: -61.778
bonds (distance) P-C4' energy: -66.314
flat angles C4'-P-C4' energy: -79.143
flat angles P-C4'-P energy: -51.704
tors. eta vs tors. theta energy: -105.927
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: 4
=====================================
Write number: 319
Temperature: 0.964286
Total energy: -1199.659105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.659105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.352091 (E_RNA)
where:
Base-Base interactions energy: -856.024
where: short stacking energy: -356.682
Base-Backbone interact. energy: -0.112
local terms energy: -345.216300
where:
bonds (distance) C4'-P energy: -57.736
bonds (distance) P-C4' energy: -69.163
flat angles C4'-P-C4' energy: -70.886
flat angles P-C4'-P energy: -52.574
tors. eta vs tors. theta energy: -94.857
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: 3, replica: 1
=====================================
Write number: 319
Temperature: 1.028571
Total energy: -1144.516769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.516769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.376180 (E_RNA)
where:
Base-Base interactions energy: -807.092
where: short stacking energy: -339.889
Base-Backbone interact. energy: -2.068
local terms energy: -338.215958
where:
bonds (distance) C4'-P energy: -44.421
bonds (distance) P-C4' energy: -72.055
flat angles C4'-P-C4' energy: -71.720
flat angles P-C4'-P energy: -50.827
tors. eta vs tors. theta energy: -99.193
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: 4, replica: 3
=====================================
Write number: 319
Temperature: 1.092857
Total energy: -1129.019833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.019833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.626205 (E_RNA)
where:
Base-Base interactions energy: -791.136
where: short stacking energy: -323.374
Base-Backbone interact. energy: -0.017
local terms energy: -339.473389
where:
bonds (distance) C4'-P energy: -66.151
bonds (distance) P-C4' energy: -61.145
flat angles C4'-P-C4' energy: -70.244
flat angles P-C4'-P energy: -45.488
tors. eta vs tors. theta energy: -96.446
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 319
Temperature: 1.157143
Total energy: -1078.796087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1078.796087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.098763 (E_RNA)
where:
Base-Base interactions energy: -770.619
where: short stacking energy: -305.220
Base-Backbone interact. energy: -0.742
local terms energy: -309.737729
where:
bonds (distance) C4'-P energy: -57.182
bonds (distance) P-C4' energy: -53.242
flat angles C4'-P-C4' energy: -74.082
flat angles P-C4'-P energy: -43.018
tors. eta vs tors. theta energy: -82.213
Dist. restrs. and SS energy: 2.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 319
Temperature: 1.221429
Total energy: -976.321456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.321456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.515306 (E_RNA)
where:
Base-Base interactions energy: -707.575
where: short stacking energy: -286.316
Base-Backbone interact. energy: 1.123
local terms energy: -273.063634
where:
bonds (distance) C4'-P energy: -50.569
bonds (distance) P-C4' energy: -54.602
flat angles C4'-P-C4' energy: -62.551
flat angles P-C4'-P energy: -35.838
tors. eta vs tors. theta energy: -69.504
Dist. restrs. and SS energy: 3.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 319
Temperature: 1.285714
Total energy: -926.255537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -926.255537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.286848 (E_RNA)
where:
Base-Base interactions energy: -662.683
where: short stacking energy: -268.171
Base-Backbone interact. energy: -1.244
local terms energy: -277.359275
where:
bonds (distance) C4'-P energy: -72.561
bonds (distance) P-C4' energy: -45.469
flat angles C4'-P-C4' energy: -56.383
flat angles P-C4'-P energy: -28.397
tors. eta vs tors. theta energy: -74.548
Dist. restrs. and SS energy: 15.031 (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: 8
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -779.002455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.002455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.874097 (E_RNA)
where:
Base-Base interactions energy: -545.353
where: short stacking energy: -213.162
Base-Backbone interact. energy: 1.324
local terms energy: -247.845097
where:
bonds (distance) C4'-P energy: -66.724
bonds (distance) P-C4' energy: -56.324
flat angles C4'-P-C4' energy: -57.821
flat angles P-C4'-P energy: -23.112
tors. eta vs tors. theta energy: -43.864
Dist. restrs. and SS energy: 12.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -1278.258729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1278.258729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.851147 (E_RNA)
where:
Base-Base interactions energy: -890.931
where: short stacking energy: -366.039
Base-Backbone interact. energy: -0.981
local terms energy: -387.939437
where:
bonds (distance) C4'-P energy: -68.330
bonds (distance) P-C4' energy: -67.651
flat angles C4'-P-C4' energy: -82.583
flat angles P-C4'-P energy: -59.719
tors. eta vs tors. theta energy: -109.657
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: 2, replica: 4
=====================================
Write number: 320
Temperature: 0.964286
Total energy: -1202.416706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.416706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.153398 (E_RNA)
where:
Base-Base interactions energy: -838.636
where: short stacking energy: -342.776
Base-Backbone interact. energy: -0.474
local terms energy: -366.042641
where:
bonds (distance) C4'-P energy: -64.694
bonds (distance) P-C4' energy: -62.166
flat angles C4'-P-C4' energy: -78.507
flat angles P-C4'-P energy: -61.133
tors. eta vs tors. theta energy: -99.543
Dist. restrs. and SS energy: 2.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 320
Temperature: 1.028571
Total energy: -1140.328449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.328449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.964865 (E_RNA)
where:
Base-Base interactions energy: -793.293
where: short stacking energy: -336.065
Base-Backbone interact. energy: -0.728
local terms energy: -347.944020
where:
bonds (distance) C4'-P energy: -68.795
bonds (distance) P-C4' energy: -66.878
flat angles C4'-P-C4' energy: -69.884
flat angles P-C4'-P energy: -51.107
tors. eta vs tors. theta energy: -91.280
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: 4, replica: 1
=====================================
Write number: 320
Temperature: 1.092857
Total energy: -1110.761202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.761202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.686152 (E_RNA)
where:
Base-Base interactions energy: -780.978
where: short stacking energy: -330.678
Base-Backbone interact. energy: -1.937
local terms energy: -330.771260
where:
bonds (distance) C4'-P energy: -63.672
bonds (distance) P-C4' energy: -60.486
flat angles C4'-P-C4' energy: -71.591
flat angles P-C4'-P energy: -37.415
tors. eta vs tors. theta energy: -97.608
Dist. restrs. and SS energy: 2.925 (S_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: 1.157143
Total energy: -1070.246953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.246953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.460282 (E_RNA)
where:
Base-Base interactions energy: -760.519
where: short stacking energy: -308.221
Base-Backbone interact. energy: -0.467
local terms energy: -311.474217
where:
bonds (distance) C4'-P energy: -59.676
bonds (distance) P-C4' energy: -61.044
flat angles C4'-P-C4' energy: -75.827
flat angles P-C4'-P energy: -30.747
tors. eta vs tors. theta energy: -84.180
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: 6, replica: 6
=====================================
Write number: 320
Temperature: 1.221429
Total energy: -986.503102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.503102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -989.412676 (E_RNA)
where:
Base-Base interactions energy: -716.195
where: short stacking energy: -282.448
Base-Backbone interact. energy: -1.586
local terms energy: -271.631897
where:
bonds (distance) C4'-P energy: -45.892
bonds (distance) P-C4' energy: -44.004
flat angles C4'-P-C4' energy: -61.491
flat angles P-C4'-P energy: -54.160
tors. eta vs tors. theta energy: -66.085
Dist. restrs. and SS energy: 2.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 320
Temperature: 1.285714
Total energy: -912.188284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -912.188284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.580273 (E_RNA)
where:
Base-Base interactions energy: -667.742
where: short stacking energy: -267.675
Base-Backbone interact. energy: 0.248
local terms energy: -253.086658
where:
bonds (distance) C4'-P energy: -52.440
bonds (distance) P-C4' energy: -40.510
flat angles C4'-P-C4' energy: -59.200
flat angles P-C4'-P energy: -27.554
tors. eta vs tors. theta energy: -73.383
Dist. restrs. and SS energy: 8.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -775.935900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.935900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.822536 (E_RNA)
where:
Base-Base interactions energy: -557.678
where: short stacking energy: -226.788
Base-Backbone interact. energy: 0.434
local terms energy: -239.577924
where:
bonds (distance) C4'-P energy: -49.305
bonds (distance) P-C4' energy: -56.762
flat angles C4'-P-C4' energy: -59.375
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -50.181
Dist. restrs. and SS energy: 20.887 (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: 321
Temperature: 0.900000
Total energy: -1265.702157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.702157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.236936 (E_RNA)
where:
Base-Base interactions energy: -896.761
where: short stacking energy: -381.376
Base-Backbone interact. energy: 0.243
local terms energy: -374.628001
where:
bonds (distance) C4'-P energy: -64.304
bonds (distance) P-C4' energy: -71.922
flat angles C4'-P-C4' energy: -77.088
flat angles P-C4'-P energy: -54.390
tors. eta vs tors. theta energy: -106.924
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.909 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 321
Temperature: 0.964286
Total energy: -1189.915820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.915820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.726985 (E_RNA)
where:
Base-Base interactions energy: -829.889
where: short stacking energy: -344.633
Base-Backbone interact. energy: -0.582
local terms energy: -361.255489
where:
bonds (distance) C4'-P energy: -63.048
bonds (distance) P-C4' energy: -72.489
flat angles C4'-P-C4' energy: -78.016
flat angles P-C4'-P energy: -52.457
tors. eta vs tors. theta energy: -95.246
Dist. restrs. and SS energy: 1.811 (S_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: 321
Temperature: 1.028571
Total energy: -1114.210706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.210706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.006802 (E_RNA)
where:
Base-Base interactions energy: -769.057
where: short stacking energy: -322.113
Base-Backbone interact. energy: -0.731
local terms energy: -346.219380
where:
bonds (distance) C4'-P energy: -64.848
bonds (distance) P-C4' energy: -65.584
flat angles C4'-P-C4' energy: -78.244
flat angles P-C4'-P energy: -46.966
tors. eta vs tors. theta energy: -90.578
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: 4, replica: 1
=====================================
Write number: 321
Temperature: 1.092857
Total energy: -1120.845496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.845496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.837345 (E_RNA)
where:
Base-Base interactions energy: -786.997
where: short stacking energy: -327.322
Base-Backbone interact. energy: -0.531
local terms energy: -335.308731
where:
bonds (distance) C4'-P energy: -62.304
bonds (distance) P-C4' energy: -60.144
flat angles C4'-P-C4' energy: -62.556
flat angles P-C4'-P energy: -48.133
tors. eta vs tors. theta energy: -102.171
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: 5
=====================================
Write number: 321
Temperature: 1.157143
Total energy: -1102.656294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.656294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.656699 (E_RNA)
where:
Base-Base interactions energy: -781.975
where: short stacking energy: -308.837
Base-Backbone interact. energy: -0.429
local terms energy: -321.253187
where:
bonds (distance) C4'-P energy: -54.440
bonds (distance) P-C4' energy: -58.275
flat angles C4'-P-C4' energy: -63.772
flat angles P-C4'-P energy: -57.381
tors. eta vs tors. theta energy: -87.384
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: 6, replica: 6
=====================================
Write number: 321
Temperature: 1.221429
Total energy: -967.658688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.658688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.612811 (E_RNA)
where:
Base-Base interactions energy: -715.751
where: short stacking energy: -282.278
Base-Backbone interact. energy: 7.758
local terms energy: -265.619832
where:
bonds (distance) C4'-P energy: -42.415
bonds (distance) P-C4' energy: -60.081
flat angles C4'-P-C4' energy: -59.810
flat angles P-C4'-P energy: -41.946
tors. eta vs tors. theta energy: -61.367
Dist. restrs. and SS energy: 5.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 321
Temperature: 1.285714
Total energy: -933.349880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.349880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -944.062947 (E_RNA)
where:
Base-Base interactions energy: -671.636
where: short stacking energy: -264.948
Base-Backbone interact. energy: -0.333
local terms energy: -272.094508
where:
bonds (distance) C4'-P energy: -44.167
bonds (distance) P-C4' energy: -46.315
flat angles C4'-P-C4' energy: -69.576
flat angles P-C4'-P energy: -33.948
tors. eta vs tors. theta energy: -78.089
Dist. restrs. and SS energy: 10.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -809.932091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.932091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.687599 (E_RNA)
where:
Base-Base interactions energy: -577.032
where: short stacking energy: -237.562
Base-Backbone interact. energy: -1.381
local terms energy: -254.274542
where:
bonds (distance) C4'-P energy: -44.581
bonds (distance) P-C4' energy: -54.681
flat angles C4'-P-C4' energy: -60.148
flat angles P-C4'-P energy: -42.032
tors. eta vs tors. theta energy: -52.832
Dist. restrs. and SS energy: 22.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -1269.842062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.842062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.624247 (E_RNA)
where:
Base-Base interactions energy: -906.654
where: short stacking energy: -391.040
Base-Backbone interact. energy: -0.390
local terms energy: -368.625031
where:
bonds (distance) C4'-P energy: -64.138
bonds (distance) P-C4' energy: -64.404
flat angles C4'-P-C4' energy: -76.778
flat angles P-C4'-P energy: -50.282
tors. eta vs tors. theta energy: -113.024
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.045 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 322
Temperature: 0.964286
Total energy: -1205.850380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.850380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1207.346819 (E_RNA)
where:
Base-Base interactions energy: -864.147
where: short stacking energy: -375.354
Base-Backbone interact. energy: 1.220
local terms energy: -344.419134
where:
bonds (distance) C4'-P energy: -68.061
bonds (distance) P-C4' energy: -59.684
flat angles C4'-P-C4' energy: -71.566
flat angles P-C4'-P energy: -50.919
tors. eta vs tors. theta energy: -94.189
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: 3, replica: 3
=====================================
Write number: 322
Temperature: 1.028571
Total energy: -1126.608917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.608917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.183485 (E_RNA)
where:
Base-Base interactions energy: -804.236
where: short stacking energy: -338.040
Base-Backbone interact. energy: -1.091
local terms energy: -324.506158
where:
bonds (distance) C4'-P energy: -56.916
bonds (distance) P-C4' energy: -68.160
flat angles C4'-P-C4' energy: -62.761
flat angles P-C4'-P energy: -44.612
tors. eta vs tors. theta energy: -92.057
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 322
Temperature: 1.092857
Total energy: -1102.275149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.275149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.573192 (E_RNA)
where:
Base-Base interactions energy: -789.896
where: short stacking energy: -322.362
Base-Backbone interact. energy: -1.235
local terms energy: -313.442242
where:
bonds (distance) C4'-P energy: -48.765
bonds (distance) P-C4' energy: -57.202
flat angles C4'-P-C4' energy: -70.095
flat angles P-C4'-P energy: -43.094
tors. eta vs tors. theta energy: -94.287
Dist. restrs. and SS energy: 2.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 322
Temperature: 1.157143
Total energy: -1061.540215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.540215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.319099 (E_RNA)
where:
Base-Base interactions energy: -751.999
where: short stacking energy: -314.965
Base-Backbone interact. energy: -1.291
local terms energy: -311.028613
where:
bonds (distance) C4'-P energy: -46.493
bonds (distance) P-C4' energy: -72.527
flat angles C4'-P-C4' energy: -68.545
flat angles P-C4'-P energy: -44.741
tors. eta vs tors. theta energy: -78.724
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: 6, replica: 6
=====================================
Write number: 322
Temperature: 1.221429
Total energy: -986.157604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -986.157604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.200810 (E_RNA)
where:
Base-Base interactions energy: -712.205
where: short stacking energy: -280.328
Base-Backbone interact. energy: 5.591
local terms energy: -285.587068
where:
bonds (distance) C4'-P energy: -57.571
bonds (distance) P-C4' energy: -63.312
flat angles C4'-P-C4' energy: -64.371
flat angles P-C4'-P energy: -31.140
tors. eta vs tors. theta energy: -69.192
Dist. restrs. and SS energy: 6.043 (S_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: 322
Temperature: 1.285714
Total energy: -938.233308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.233308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.272441 (E_RNA)
where:
Base-Base interactions energy: -675.641
where: short stacking energy: -266.799
Base-Backbone interact. energy: -0.957
local terms energy: -271.674944
where:
bonds (distance) C4'-P energy: -63.479
bonds (distance) P-C4' energy: -48.492
flat angles C4'-P-C4' energy: -48.913
flat angles P-C4'-P energy: -37.158
tors. eta vs tors. theta energy: -73.633
Dist. restrs. and SS energy: 10.039 (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: 8
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -789.417453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.417453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.342931 (E_RNA)
where:
Base-Base interactions energy: -562.782
where: short stacking energy: -211.427
Base-Backbone interact. energy: -1.508
local terms energy: -236.052552
where:
bonds (distance) C4'-P energy: -41.683
bonds (distance) P-C4' energy: -50.323
flat angles C4'-P-C4' energy: -49.074
flat angles P-C4'-P energy: -35.530
tors. eta vs tors. theta energy: -59.443
Dist. restrs. and SS energy: 10.925 (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: 7
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -1272.326847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.326847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.604361 (E_RNA)
where:
Base-Base interactions energy: -897.168
where: short stacking energy: -371.979
Base-Backbone interact. energy: -0.578
local terms energy: -376.217017
where:
bonds (distance) C4'-P energy: -66.744
bonds (distance) P-C4' energy: -60.210
flat angles C4'-P-C4' energy: -80.483
flat angles P-C4'-P energy: -57.078
tors. eta vs tors. theta energy: -111.702
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 323
Temperature: 0.964286
Total energy: -1207.066139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.066139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.925722 (E_RNA)
where:
Base-Base interactions energy: -850.390
where: short stacking energy: -345.793
Base-Backbone interact. energy: -1.162
local terms energy: -357.619484
where:
bonds (distance) C4'-P energy: -62.444
bonds (distance) P-C4' energy: -68.781
flat angles C4'-P-C4' energy: -74.255
flat angles P-C4'-P energy: -56.215
tors. eta vs tors. theta energy: -95.925
Dist. restrs. and SS energy: 1.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 323
Temperature: 1.028571
Total energy: -1149.850485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.850485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.336449 (E_RNA)
where:
Base-Base interactions energy: -813.146
where: short stacking energy: -338.041
Base-Backbone interact. energy: -1.112
local terms energy: -338.078409
where:
bonds (distance) C4'-P energy: -64.370
bonds (distance) P-C4' energy: -63.820
flat angles C4'-P-C4' energy: -69.828
flat angles P-C4'-P energy: -45.358
tors. eta vs tors. theta energy: -94.702
Dist. restrs. and SS energy: 2.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 323
Temperature: 1.092857
Total energy: -1090.933000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.933000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.348238 (E_RNA)
where:
Base-Base interactions energy: -779.115
where: short stacking energy: -316.901
Base-Backbone interact. energy: -0.191
local terms energy: -313.041980
where:
bonds (distance) C4'-P energy: -63.305
bonds (distance) P-C4' energy: -61.438
flat angles C4'-P-C4' energy: -66.271
flat angles P-C4'-P energy: -33.076
tors. eta vs tors. theta energy: -88.952
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: 5, replica: 5
=====================================
Write number: 323
Temperature: 1.157143
Total energy: -1095.331109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.331109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.735996 (E_RNA)
where:
Base-Base interactions energy: -767.527
where: short stacking energy: -326.886
Base-Backbone interact. energy: -0.705
local terms energy: -330.504092
where:
bonds (distance) C4'-P energy: -57.049
bonds (distance) P-C4' energy: -63.856
flat angles C4'-P-C4' energy: -64.572
flat angles P-C4'-P energy: -61.645
tors. eta vs tors. theta energy: -83.382
Dist. restrs. and SS energy: 3.405 (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: 2
=====================================
Write number: 323
Temperature: 1.221429
Total energy: -922.552890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.552890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -932.957283 (E_RNA)
where:
Base-Base interactions energy: -658.407
where: short stacking energy: -261.903
Base-Backbone interact. energy: -1.040
local terms energy: -273.509766
where:
bonds (distance) C4'-P energy: -55.368
bonds (distance) P-C4' energy: -54.647
flat angles C4'-P-C4' energy: -62.567
flat angles P-C4'-P energy: -30.721
tors. eta vs tors. theta energy: -70.207
Dist. restrs. and SS energy: 10.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 323
Temperature: 1.285714
Total energy: -942.278753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.278753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.033544 (E_RNA)
where:
Base-Base interactions energy: -691.775
where: short stacking energy: -269.889
Base-Backbone interact. energy: 1.222
local terms energy: -258.480131
where:
bonds (distance) C4'-P energy: -54.490
bonds (distance) P-C4' energy: -44.021
flat angles C4'-P-C4' energy: -60.951
flat angles P-C4'-P energy: -36.157
tors. eta vs tors. theta energy: -62.861
Dist. restrs. and SS energy: 6.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -786.390995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.390995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.720126 (E_RNA)
where:
Base-Base interactions energy: -554.668
where: short stacking energy: -218.052
Base-Backbone interact. energy: -1.267
local terms energy: -254.785209
where:
bonds (distance) C4'-P energy: -63.826
bonds (distance) P-C4' energy: -45.468
flat angles C4'-P-C4' energy: -55.177
flat angles P-C4'-P energy: -32.952
tors. eta vs tors. theta energy: -57.362
Dist. restrs. and SS energy: 24.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -1272.653400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.653400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.607855 (E_RNA)
where:
Base-Base interactions energy: -887.936
where: short stacking energy: -369.107
Base-Backbone interact. energy: -1.249
local terms energy: -386.781999
where:
bonds (distance) C4'-P energy: -75.834
bonds (distance) P-C4' energy: -71.623
flat angles C4'-P-C4' energy: -76.796
flat angles P-C4'-P energy: -53.461
tors. eta vs tors. theta energy: -109.068
Dist. restrs. and SS energy: 0.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 324
Temperature: 0.964286
Total energy: -1194.590261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.590261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.184181 (E_RNA)
where:
Base-Base interactions energy: -848.978
where: short stacking energy: -353.444
Base-Backbone interact. energy: -0.053
local terms energy: -347.382055
where:
bonds (distance) C4'-P energy: -47.112
bonds (distance) P-C4' energy: -66.224
flat angles C4'-P-C4' energy: -79.590
flat angles P-C4'-P energy: -51.771
tors. eta vs tors. theta energy: -102.685
Dist. restrs. and SS energy: 1.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 324
Temperature: 1.028571
Total energy: -1155.223380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.223380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.024002 (E_RNA)
where:
Base-Base interactions energy: -816.515
where: short stacking energy: -323.123
Base-Backbone interact. energy: -0.497
local terms energy: -340.011941
where:
bonds (distance) C4'-P energy: -60.660
bonds (distance) P-C4' energy: -64.587
flat angles C4'-P-C4' energy: -73.080
flat angles P-C4'-P energy: -53.041
tors. eta vs tors. theta energy: -88.644
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: 4, replica: 1
=====================================
Write number: 324
Temperature: 1.092857
Total energy: -1119.939704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.939704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.067113 (E_RNA)
where:
Base-Base interactions energy: -791.810
where: short stacking energy: -323.575
Base-Backbone interact. energy: -1.312
local terms energy: -328.945348
where:
bonds (distance) C4'-P energy: -64.292
bonds (distance) P-C4' energy: -56.130
flat angles C4'-P-C4' energy: -66.364
flat angles P-C4'-P energy: -52.481
tors. eta vs tors. theta energy: -89.677
Dist. restrs. and SS energy: 2.127 (S_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: 324
Temperature: 1.157143
Total energy: -1068.094647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.094647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.949272 (E_RNA)
where:
Base-Base interactions energy: -744.538
where: short stacking energy: -311.319
Base-Backbone interact. energy: -0.727
local terms energy: -325.684573
where:
bonds (distance) C4'-P energy: -62.721
bonds (distance) P-C4' energy: -64.206
flat angles C4'-P-C4' energy: -63.101
flat angles P-C4'-P energy: -55.191
tors. eta vs tors. theta energy: -80.465
Dist. restrs. and SS energy: 2.855 (S_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: 324
Temperature: 1.221429
Total energy: -943.029183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.029183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.052966 (E_RNA)
where:
Base-Base interactions energy: -668.578
where: short stacking energy: -265.325
Base-Backbone interact. energy: -0.617
local terms energy: -279.857648
where:
bonds (distance) C4'-P energy: -50.360
bonds (distance) P-C4' energy: -55.169
flat angles C4'-P-C4' energy: -63.671
flat angles P-C4'-P energy: -36.906
tors. eta vs tors. theta energy: -73.752
Dist. restrs. and SS energy: 6.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 324
Temperature: 1.285714
Total energy: -964.061687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.061687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.923896 (E_RNA)
where:
Base-Base interactions energy: -711.511
where: short stacking energy: -293.632
Base-Backbone interact. energy: 0.971
local terms energy: -256.384198
where:
bonds (distance) C4'-P energy: -49.002
bonds (distance) P-C4' energy: -46.121
flat angles C4'-P-C4' energy: -55.783
flat angles P-C4'-P energy: -42.339
tors. eta vs tors. theta energy: -63.139
Dist. restrs. and SS energy: 2.862 (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: 324
Temperature: 1.350000
Total energy: -786.464777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.464777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.012074 (E_RNA)
where:
Base-Base interactions energy: -566.611
where: short stacking energy: -225.734
Base-Backbone interact. energy: 0.726
local terms energy: -248.126997
where:
bonds (distance) C4'-P energy: -48.744
bonds (distance) P-C4' energy: -51.412
flat angles C4'-P-C4' energy: -56.985
flat angles P-C4'-P energy: -33.318
tors. eta vs tors. theta energy: -57.668
Dist. restrs. and SS energy: 27.547 (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: 7
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -1256.112266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.112266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.294116 (E_RNA)
where:
Base-Base interactions energy: -892.422
where: short stacking energy: -371.506
Base-Backbone interact. energy: -0.288
local terms energy: -364.584193
where:
bonds (distance) C4'-P energy: -61.271
bonds (distance) P-C4' energy: -69.450
flat angles C4'-P-C4' energy: -75.419
flat angles P-C4'-P energy: -53.185
tors. eta vs tors. theta energy: -105.259
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: 3
=====================================
Write number: 325
Temperature: 0.964286
Total energy: -1162.308440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.308440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.689260 (E_RNA)
where:
Base-Base interactions energy: -818.770
where: short stacking energy: -341.050
Base-Backbone interact. energy: -0.902
local terms energy: -344.017643
where:
bonds (distance) C4'-P energy: -56.128
bonds (distance) P-C4' energy: -70.489
flat angles C4'-P-C4' energy: -72.142
flat angles P-C4'-P energy: -54.052
tors. eta vs tors. theta energy: -91.206
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: 4
=====================================
Write number: 325
Temperature: 1.028571
Total energy: -1164.561554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.561554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.788558 (E_RNA)
where:
Base-Base interactions energy: -829.874
where: short stacking energy: -340.883
Base-Backbone interact. energy: -0.337
local terms energy: -336.578257
where:
bonds (distance) C4'-P energy: -63.190
bonds (distance) P-C4' energy: -57.856
flat angles C4'-P-C4' energy: -72.954
flat angles P-C4'-P energy: -49.658
tors. eta vs tors. theta energy: -92.921
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 325
Temperature: 1.092857
Total energy: -1093.633687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.633687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.251385 (E_RNA)
where:
Base-Base interactions energy: -781.734
where: short stacking energy: -319.062
Base-Backbone interact. energy: -1.896
local terms energy: -311.622086
where:
bonds (distance) C4'-P energy: -54.176
bonds (distance) P-C4' energy: -64.361
flat angles C4'-P-C4' energy: -65.200
flat angles P-C4'-P energy: -43.147
tors. eta vs tors. theta energy: -84.738
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: 5
=====================================
Write number: 325
Temperature: 1.157143
Total energy: -1057.322994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.322994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.727997 (E_RNA)
where:
Base-Base interactions energy: -746.631
where: short stacking energy: -315.002
Base-Backbone interact. energy: 1.534
local terms energy: -315.630473
where:
bonds (distance) C4'-P energy: -51.727
bonds (distance) P-C4' energy: -64.671
flat angles C4'-P-C4' energy: -68.264
flat angles P-C4'-P energy: -46.280
tors. eta vs tors. theta energy: -84.688
Dist. restrs. and SS energy: 3.405 (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: 2
=====================================
Write number: 325
Temperature: 1.221429
Total energy: -953.368075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.368075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.475400 (E_RNA)
where:
Base-Base interactions energy: -683.799
where: short stacking energy: -262.471
Base-Backbone interact. energy: -0.917
local terms energy: -276.759118
where:
bonds (distance) C4'-P energy: -53.147
bonds (distance) P-C4' energy: -61.491
flat angles C4'-P-C4' energy: -50.978
flat angles P-C4'-P energy: -39.294
tors. eta vs tors. theta energy: -71.848
Dist. restrs. and SS energy: 8.107 (S_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: 325
Temperature: 1.285714
Total energy: -944.361829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.361829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.682475 (E_RNA)
where:
Base-Base interactions energy: -689.165
where: short stacking energy: -278.925
Base-Backbone interact. energy: -1.586
local terms energy: -259.932135
where:
bonds (distance) C4'-P energy: -57.196
bonds (distance) P-C4' energy: -51.309
flat angles C4'-P-C4' energy: -61.005
flat angles P-C4'-P energy: -33.204
tors. eta vs tors. theta energy: -57.217
Dist. restrs. and SS energy: 6.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -775.031621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.031621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.651172 (E_RNA)
where:
Base-Base interactions energy: -548.112
where: short stacking energy: -200.894
Base-Backbone interact. energy: -1.719
local terms energy: -243.820858
where:
bonds (distance) C4'-P energy: -52.947
bonds (distance) P-C4' energy: -62.773
flat angles C4'-P-C4' energy: -46.367
flat angles P-C4'-P energy: -26.911
tors. eta vs tors. theta energy: -54.822
Dist. restrs. and SS energy: 18.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -1264.444825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.444825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.848749 (E_RNA)
where:
Base-Base interactions energy: -889.725
where: short stacking energy: -367.174
Base-Backbone interact. energy: 2.346
local terms energy: -378.469948
where:
bonds (distance) C4'-P energy: -72.606
bonds (distance) P-C4' energy: -74.375
flat angles C4'-P-C4' energy: -78.567
flat angles P-C4'-P energy: -50.919
tors. eta vs tors. theta energy: -102.003
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: 2, replica: 3
=====================================
Write number: 326
Temperature: 0.964286
Total energy: -1170.718859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.718859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.518123 (E_RNA)
where:
Base-Base interactions energy: -827.716
where: short stacking energy: -354.837
Base-Backbone interact. energy: -0.177
local terms energy: -344.625057
where:
bonds (distance) C4'-P energy: -66.629
bonds (distance) P-C4' energy: -55.030
flat angles C4'-P-C4' energy: -72.586
flat angles P-C4'-P energy: -50.651
tors. eta vs tors. theta energy: -99.728
Dist. restrs. and SS energy: 1.799 (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: 4
=====================================
Write number: 326
Temperature: 1.028571
Total energy: -1181.019609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.019609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.522729 (E_RNA)
where:
Base-Base interactions energy: -849.123
where: short stacking energy: -353.475
Base-Backbone interact. energy: 0.080
local terms energy: -333.479941
where:
bonds (distance) C4'-P energy: -71.160
bonds (distance) P-C4' energy: -53.660
flat angles C4'-P-C4' energy: -71.771
flat angles P-C4'-P energy: -40.201
tors. eta vs tors. theta energy: -96.688
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: 4, replica: 1
=====================================
Write number: 326
Temperature: 1.092857
Total energy: -1106.877106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.877106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.437450 (E_RNA)
where:
Base-Base interactions energy: -791.644
where: short stacking energy: -339.921
Base-Backbone interact. energy: -0.927
local terms energy: -315.866563
where:
bonds (distance) C4'-P energy: -60.354
bonds (distance) P-C4' energy: -56.574
flat angles C4'-P-C4' energy: -73.413
flat angles P-C4'-P energy: -31.799
tors. eta vs tors. theta energy: -93.727
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: 5, replica: 5
=====================================
Write number: 326
Temperature: 1.157143
Total energy: -1083.523787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.523787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.092591 (E_RNA)
where:
Base-Base interactions energy: -777.176
where: short stacking energy: -333.699
Base-Backbone interact. energy: -0.785
local terms energy: -307.131165
where:
bonds (distance) C4'-P energy: -60.274
bonds (distance) P-C4' energy: -47.368
flat angles C4'-P-C4' energy: -68.275
flat angles P-C4'-P energy: -38.388
tors. eta vs tors. theta energy: -92.826
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: 2
=====================================
Write number: 326
Temperature: 1.221429
Total energy: -944.043799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.043799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.115503 (E_RNA)
where:
Base-Base interactions energy: -674.606
where: short stacking energy: -264.234
Base-Backbone interact. energy: 1.333
local terms energy: -281.842913
where:
bonds (distance) C4'-P energy: -55.161
bonds (distance) P-C4' energy: -51.439
flat angles C4'-P-C4' energy: -68.258
flat angles P-C4'-P energy: -37.890
tors. eta vs tors. theta energy: -69.096
Dist. restrs. and SS energy: 11.072 (S_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: 326
Temperature: 1.285714
Total energy: -961.418746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.418746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.904570 (E_RNA)
where:
Base-Base interactions energy: -695.500
where: short stacking energy: -268.103
Base-Backbone interact. energy: -0.064
local terms energy: -268.340381
where:
bonds (distance) C4'-P energy: -48.752
bonds (distance) P-C4' energy: -57.824
flat angles C4'-P-C4' energy: -63.094
flat angles P-C4'-P energy: -38.071
tors. eta vs tors. theta energy: -60.598
Dist. restrs. and SS energy: 2.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -768.811424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.811424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -786.271746 (E_RNA)
where:
Base-Base interactions energy: -536.741
where: short stacking energy: -196.964
Base-Backbone interact. energy: -0.794
local terms energy: -248.737473
where:
bonds (distance) C4'-P energy: -48.574
bonds (distance) P-C4' energy: -66.725
flat angles C4'-P-C4' energy: -58.732
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -51.827
Dist. restrs. and SS energy: 17.460 (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: 7
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -1263.286798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.286798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.142670 (E_RNA)
where:
Base-Base interactions energy: -893.755
where: short stacking energy: -373.799
Base-Backbone interact. energy: -0.040
local terms energy: -371.347690
where:
bonds (distance) C4'-P energy: -60.923
bonds (distance) P-C4' energy: -74.004
flat angles C4'-P-C4' energy: -72.825
flat angles P-C4'-P energy: -55.640
tors. eta vs tors. theta energy: -107.956
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: 2, replica: 3
=====================================
Write number: 327
Temperature: 0.964286
Total energy: -1162.939489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.939489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.270307 (E_RNA)
where:
Base-Base interactions energy: -812.910
where: short stacking energy: -344.546
Base-Backbone interact. energy: -0.847
local terms energy: -350.513410
where:
bonds (distance) C4'-P energy: -49.539
bonds (distance) P-C4' energy: -63.128
flat angles C4'-P-C4' energy: -78.304
flat angles P-C4'-P energy: -59.056
tors. eta vs tors. theta energy: -100.486
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 327
Temperature: 1.028571
Total energy: -1167.820829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.820829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.071239 (E_RNA)
where:
Base-Base interactions energy: -815.170
where: short stacking energy: -341.091
Base-Backbone interact. energy: -0.286
local terms energy: -354.615350
where:
bonds (distance) C4'-P energy: -67.391
bonds (distance) P-C4' energy: -68.846
flat angles C4'-P-C4' energy: -75.323
flat angles P-C4'-P energy: -49.058
tors. eta vs tors. theta energy: -93.997
Dist. restrs. and SS energy: 2.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 327
Temperature: 1.092857
Total energy: -1111.689432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.689432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.600748 (E_RNA)
where:
Base-Base interactions energy: -779.058
where: short stacking energy: -312.741
Base-Backbone interact. energy: -1.387
local terms energy: -333.155670
where:
bonds (distance) C4'-P energy: -52.318
bonds (distance) P-C4' energy: -65.748
flat angles C4'-P-C4' energy: -73.822
flat angles P-C4'-P energy: -49.862
tors. eta vs tors. theta energy: -91.406
Dist. restrs. and SS energy: 1.911 (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: 5
=====================================
Write number: 327
Temperature: 1.157143
Total energy: -1079.982591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.982591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.526869 (E_RNA)
where:
Base-Base interactions energy: -769.251
where: short stacking energy: -311.352
Base-Backbone interact. energy: -0.283
local terms energy: -311.992254
where:
bonds (distance) C4'-P energy: -55.968
bonds (distance) P-C4' energy: -63.634
flat angles C4'-P-C4' energy: -67.388
flat angles P-C4'-P energy: -37.921
tors. eta vs tors. theta energy: -87.081
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: 6, replica: 6
=====================================
Write number: 327
Temperature: 1.221429
Total energy: -974.029665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.029665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.783066 (E_RNA)
where:
Base-Base interactions energy: -693.879
where: short stacking energy: -292.609
Base-Backbone interact. energy: -2.621
local terms energy: -283.283739
where:
bonds (distance) C4'-P energy: -62.741
bonds (distance) P-C4' energy: -48.937
flat angles C4'-P-C4' energy: -56.891
flat angles P-C4'-P energy: -42.047
tors. eta vs tors. theta energy: -72.668
Dist. restrs. and SS energy: 5.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 327
Temperature: 1.285714
Total energy: -921.857690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.857690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.729041 (E_RNA)
where:
Base-Base interactions energy: -652.366
where: short stacking energy: -272.172
Base-Backbone interact. energy: -1.182
local terms energy: -276.181105
where:
bonds (distance) C4'-P energy: -54.764
bonds (distance) P-C4' energy: -48.687
flat angles C4'-P-C4' energy: -64.002
flat angles P-C4'-P energy: -34.815
tors. eta vs tors. theta energy: -73.913
Dist. restrs. and SS energy: 7.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -742.504199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -742.504199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -757.583312 (E_RNA)
where:
Base-Base interactions energy: -525.646
where: short stacking energy: -200.839
Base-Backbone interact. energy: 2.147
local terms energy: -234.084643
where:
bonds (distance) C4'-P energy: -57.339
bonds (distance) P-C4' energy: -44.411
flat angles C4'-P-C4' energy: -51.693
flat angles P-C4'-P energy: -32.672
tors. eta vs tors. theta energy: -47.968
Dist. restrs. and SS energy: 15.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -1257.615645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.615645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.043347 (E_RNA)
where:
Base-Base interactions energy: -883.482
where: short stacking energy: -380.295
Base-Backbone interact. energy: 0.364
local terms energy: -376.924705
where:
bonds (distance) C4'-P energy: -65.052
bonds (distance) P-C4' energy: -73.791
flat angles C4'-P-C4' energy: -71.801
flat angles P-C4'-P energy: -55.846
tors. eta vs tors. theta energy: -110.435
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: 2, replica: 3
=====================================
Write number: 328
Temperature: 0.964286
Total energy: -1181.980551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.980551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.997118 (E_RNA)
where:
Base-Base interactions energy: -823.883
where: short stacking energy: -355.709
Base-Backbone interact. energy: -0.834
local terms energy: -359.280245
where:
bonds (distance) C4'-P energy: -66.752
bonds (distance) P-C4' energy: -69.684
flat angles C4'-P-C4' energy: -77.449
flat angles P-C4'-P energy: -45.660
tors. eta vs tors. theta energy: -99.736
Dist. restrs. and SS energy: 2.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 328
Temperature: 1.028571
Total energy: -1172.142961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.142961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.595276 (E_RNA)
where:
Base-Base interactions energy: -837.320
where: short stacking energy: -349.516
Base-Backbone interact. energy: -0.652
local terms energy: -338.408005
where:
bonds (distance) C4'-P energy: -64.326
bonds (distance) P-C4' energy: -57.991
flat angles C4'-P-C4' energy: -78.359
flat angles P-C4'-P energy: -47.663
tors. eta vs tors. theta energy: -90.068
Dist. restrs. and SS energy: 2.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 328
Temperature: 1.092857
Total energy: -1131.701787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.701787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.594581 (E_RNA)
where:
Base-Base interactions energy: -794.542
where: short stacking energy: -330.300
Base-Backbone interact. energy: 0.522
local terms energy: -339.574598
where:
bonds (distance) C4'-P energy: -54.696
bonds (distance) P-C4' energy: -66.382
flat angles C4'-P-C4' energy: -68.608
flat angles P-C4'-P energy: -54.135
tors. eta vs tors. theta energy: -95.754
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: 5, replica: 5
=====================================
Write number: 328
Temperature: 1.157143
Total energy: -1089.524185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.524185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.314074 (E_RNA)
where:
Base-Base interactions energy: -784.018
where: short stacking energy: -315.160
Base-Backbone interact. energy: 1.780
local terms energy: -309.076737
where:
bonds (distance) C4'-P energy: -61.059
bonds (distance) P-C4' energy: -45.822
flat angles C4'-P-C4' energy: -69.845
flat angles P-C4'-P energy: -45.891
tors. eta vs tors. theta energy: -86.460
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: 6, replica: 6
=====================================
Write number: 328
Temperature: 1.221429
Total energy: -966.289910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.289910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.071915 (E_RNA)
where:
Base-Base interactions energy: -700.011
where: short stacking energy: -268.524
Base-Backbone interact. energy: 0.837
local terms energy: -270.898354
where:
bonds (distance) C4'-P energy: -57.860
bonds (distance) P-C4' energy: -56.757
flat angles C4'-P-C4' energy: -60.338
flat angles P-C4'-P energy: -33.968
tors. eta vs tors. theta energy: -61.976
Dist. restrs. and SS energy: 3.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 328
Temperature: 1.285714
Total energy: -928.158467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -928.158467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.192666 (E_RNA)
where:
Base-Base interactions energy: -683.868
where: short stacking energy: -268.711
Base-Backbone interact. energy: -0.993
local terms energy: -254.332297
where:
bonds (distance) C4'-P energy: -45.542
bonds (distance) P-C4' energy: -40.724
flat angles C4'-P-C4' energy: -59.309
flat angles P-C4'-P energy: -33.089
tors. eta vs tors. theta energy: -75.668
Dist. restrs. and SS energy: 11.034 (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: 8
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -799.740227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.740227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.213831 (E_RNA)
where:
Base-Base interactions energy: -574.659
where: short stacking energy: -237.625
Base-Backbone interact. energy: 0.302
local terms energy: -240.857188
where:
bonds (distance) C4'-P energy: -47.415
bonds (distance) P-C4' energy: -58.216
flat angles C4'-P-C4' energy: -48.551
flat angles P-C4'-P energy: -28.306
tors. eta vs tors. theta energy: -58.370
Dist. restrs. and SS energy: 15.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -1262.582644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.582644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.372082 (E_RNA)
where:
Base-Base interactions energy: -888.340
where: short stacking energy: -375.587
Base-Backbone interact. energy: -1.287
local terms energy: -374.744842
where:
bonds (distance) C4'-P energy: -63.263
bonds (distance) P-C4' energy: -75.164
flat angles C4'-P-C4' energy: -81.760
flat angles P-C4'-P energy: -47.700
tors. eta vs tors. theta energy: -106.858
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: 2, replica: 3
=====================================
Write number: 329
Temperature: 0.964286
Total energy: -1165.683029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.683029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.172824 (E_RNA)
where:
Base-Base interactions energy: -832.697
where: short stacking energy: -342.148
Base-Backbone interact. energy: -0.699
local terms energy: -333.777044
where:
bonds (distance) C4'-P energy: -52.482
bonds (distance) P-C4' energy: -63.349
flat angles C4'-P-C4' energy: -69.074
flat angles P-C4'-P energy: -49.210
tors. eta vs tors. theta energy: -99.663
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: 3, replica: 4
=====================================
Write number: 329
Temperature: 1.028571
Total energy: -1183.074058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.074058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.555360 (E_RNA)
where:
Base-Base interactions energy: -841.730
where: short stacking energy: -348.333
Base-Backbone interact. energy: -0.372
local terms energy: -344.207597
where:
bonds (distance) C4'-P energy: -63.165
bonds (distance) P-C4' energy: -61.440
flat angles C4'-P-C4' energy: -76.758
flat angles P-C4'-P energy: -50.140
tors. eta vs tors. theta energy: -92.704
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 329
Temperature: 1.092857
Total energy: -1100.791410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.791410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.559708 (E_RNA)
where:
Base-Base interactions energy: -775.893
where: short stacking energy: -312.628
Base-Backbone interact. energy: -0.316
local terms energy: -326.350741
where:
bonds (distance) C4'-P energy: -71.933
bonds (distance) P-C4' energy: -73.828
flat angles C4'-P-C4' energy: -55.545
flat angles P-C4'-P energy: -45.412
tors. eta vs tors. theta energy: -79.632
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: 5, replica: 5
=====================================
Write number: 329
Temperature: 1.157143
Total energy: -1120.855929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.855929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.779150 (E_RNA)
where:
Base-Base interactions energy: -776.029
where: short stacking energy: -331.320
Base-Backbone interact. energy: -0.319
local terms energy: -346.431333
where:
bonds (distance) C4'-P energy: -67.045
bonds (distance) P-C4' energy: -56.916
flat angles C4'-P-C4' energy: -75.702
flat angles P-C4'-P energy: -52.710
tors. eta vs tors. theta energy: -94.059
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 329
Temperature: 1.221429
Total energy: -979.784289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.784289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.576599 (E_RNA)
where:
Base-Base interactions energy: -700.936
where: short stacking energy: -279.156
Base-Backbone interact. energy: -1.463
local terms energy: -282.178159
where:
bonds (distance) C4'-P energy: -50.700
bonds (distance) P-C4' energy: -61.599
flat angles C4'-P-C4' energy: -65.825
flat angles P-C4'-P energy: -44.444
tors. eta vs tors. theta energy: -59.610
Dist. restrs. and SS energy: 4.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 329
Temperature: 1.285714
Total energy: -974.339972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.339972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.346070 (E_RNA)
where:
Base-Base interactions energy: -697.104
where: short stacking energy: -287.650
Base-Backbone interact. energy: -1.886
local terms energy: -289.356041
where:
bonds (distance) C4'-P energy: -49.579
bonds (distance) P-C4' energy: -56.441
flat angles C4'-P-C4' energy: -60.725
flat angles P-C4'-P energy: -37.504
tors. eta vs tors. theta energy: -85.106
Dist. restrs. and SS energy: 14.006 (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: 8
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -798.348077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.348077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.229795 (E_RNA)
where:
Base-Base interactions energy: -568.718
where: short stacking energy: -243.025
Base-Backbone interact. energy: 2.818
local terms energy: -249.330057
where:
bonds (distance) C4'-P energy: -47.215
bonds (distance) P-C4' energy: -52.389
flat angles C4'-P-C4' energy: -53.004
flat angles P-C4'-P energy: -35.457
tors. eta vs tors. theta energy: -61.266
Dist. restrs. and SS energy: 16.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -1258.154909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.154909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.890108 (E_RNA)
where:
Base-Base interactions energy: -894.028
where: short stacking energy: -368.412
Base-Backbone interact. energy: -3.303
local terms energy: -362.558870
where:
bonds (distance) C4'-P energy: -61.249
bonds (distance) P-C4' energy: -64.774
flat angles C4'-P-C4' energy: -78.541
flat angles P-C4'-P energy: -56.308
tors. eta vs tors. theta energy: -101.687
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: 2, replica: 3
=====================================
Write number: 330
Temperature: 0.964286
Total energy: -1164.307466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.307466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.687279 (E_RNA)
where:
Base-Base interactions energy: -820.051
where: short stacking energy: -344.439
Base-Backbone interact. energy: -0.882
local terms energy: -344.754246
where:
bonds (distance) C4'-P energy: -56.272
bonds (distance) P-C4' energy: -65.051
flat angles C4'-P-C4' energy: -79.212
flat angles P-C4'-P energy: -47.213
tors. eta vs tors. theta energy: -97.006
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: 3, replica: 4
=====================================
Write number: 330
Temperature: 1.028571
Total energy: -1197.373102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.373102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.912771 (E_RNA)
where:
Base-Base interactions energy: -847.054
where: short stacking energy: -361.971
Base-Backbone interact. energy: -0.683
local terms energy: -352.194132
where:
bonds (distance) C4'-P energy: -64.587
bonds (distance) P-C4' energy: -59.562
flat angles C4'-P-C4' energy: -80.538
flat angles P-C4'-P energy: -51.651
tors. eta vs tors. theta energy: -95.857
Dist. restrs. and SS energy: 2.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 330
Temperature: 1.092857
Total energy: -1106.203519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.203519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.544966 (E_RNA)
where:
Base-Base interactions energy: -777.188
where: short stacking energy: -321.098
Base-Backbone interact. energy: -0.573
local terms energy: -330.783414
where:
bonds (distance) C4'-P energy: -50.680
bonds (distance) P-C4' energy: -61.031
flat angles C4'-P-C4' energy: -82.361
flat angles P-C4'-P energy: -39.866
tors. eta vs tors. theta energy: -96.846
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 330
Temperature: 1.157143
Total energy: -1115.898273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1115.898273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.292254 (E_RNA)
where:
Base-Base interactions energy: -787.448
where: short stacking energy: -333.189
Base-Backbone interact. energy: -0.217
local terms energy: -329.626736
where:
bonds (distance) C4'-P energy: -62.531
bonds (distance) P-C4' energy: -63.121
flat angles C4'-P-C4' energy: -67.377
flat angles P-C4'-P energy: -41.481
tors. eta vs tors. theta energy: -95.117
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 330
Temperature: 1.221429
Total energy: -983.433174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.433174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.389473 (E_RNA)
where:
Base-Base interactions energy: -688.763
where: short stacking energy: -271.647
Base-Backbone interact. energy: -1.255
local terms energy: -296.371293
where:
bonds (distance) C4'-P energy: -58.636
bonds (distance) P-C4' energy: -57.790
flat angles C4'-P-C4' energy: -61.163
flat angles P-C4'-P energy: -47.720
tors. eta vs tors. theta energy: -71.062
Dist. restrs. and SS energy: 2.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 330
Temperature: 1.285714
Total energy: -927.470327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -927.470327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -942.596972 (E_RNA)
where:
Base-Base interactions energy: -640.324
where: short stacking energy: -251.692
Base-Backbone interact. energy: -1.833
local terms energy: -300.439938
where:
bonds (distance) C4'-P energy: -61.522
bonds (distance) P-C4' energy: -64.182
flat angles C4'-P-C4' energy: -61.545
flat angles P-C4'-P energy: -45.070
tors. eta vs tors. theta energy: -68.120
Dist. restrs. and SS energy: 15.127 (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: 8
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -814.431875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.431875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.788566 (E_RNA)
where:
Base-Base interactions energy: -596.678
where: short stacking energy: -238.153
Base-Backbone interact. energy: -1.110
local terms energy: -232.000626
where:
bonds (distance) C4'-P energy: -35.997
bonds (distance) P-C4' energy: -53.692
flat angles C4'-P-C4' energy: -56.564
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -61.226
Dist. restrs. and SS energy: 15.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -1265.751984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.751984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.760418 (E_RNA)
where:
Base-Base interactions energy: -888.009
where: short stacking energy: -382.606
Base-Backbone interact. energy: -0.766
local terms energy: -378.985618
where:
bonds (distance) C4'-P energy: -64.779
bonds (distance) P-C4' energy: -68.652
flat angles C4'-P-C4' energy: -76.302
flat angles P-C4'-P energy: -58.707
tors. eta vs tors. theta energy: -110.545
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: 3
=====================================
Write number: 331
Temperature: 0.964286
Total energy: -1149.539044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.539044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.582817 (E_RNA)
where:
Base-Base interactions energy: -793.073
where: short stacking energy: -335.006
Base-Backbone interact. energy: -1.136
local terms energy: -357.373513
where:
bonds (distance) C4'-P energy: -75.044
bonds (distance) P-C4' energy: -59.651
flat angles C4'-P-C4' energy: -75.138
flat angles P-C4'-P energy: -51.119
tors. eta vs tors. theta energy: -96.421
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 331
Temperature: 1.028571
Total energy: -1147.746117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.746117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.862582 (E_RNA)
where:
Base-Base interactions energy: -801.379
where: short stacking energy: -342.373
Base-Backbone interact. energy: 0.159
local terms energy: -348.642676
where:
bonds (distance) C4'-P energy: -60.987
bonds (distance) P-C4' energy: -67.372
flat angles C4'-P-C4' energy: -66.587
flat angles P-C4'-P energy: -57.506
tors. eta vs tors. theta energy: -96.190
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: 4, replica: 1
=====================================
Write number: 331
Temperature: 1.092857
Total energy: -1122.930656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.930656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.556219 (E_RNA)
where:
Base-Base interactions energy: -802.907
where: short stacking energy: -328.101
Base-Backbone interact. energy: -1.233
local terms energy: -320.416013
where:
bonds (distance) C4'-P energy: -51.666
bonds (distance) P-C4' energy: -54.270
flat angles C4'-P-C4' energy: -67.992
flat angles P-C4'-P energy: -57.248
tors. eta vs tors. theta energy: -89.240
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: 5, replica: 5
=====================================
Write number: 331
Temperature: 1.157143
Total energy: -1076.307424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.307424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.919005 (E_RNA)
where:
Base-Base interactions energy: -771.381
where: short stacking energy: -313.431
Base-Backbone interact. energy: -0.530
local terms energy: -306.008424
where:
bonds (distance) C4'-P energy: -52.760
bonds (distance) P-C4' energy: -58.797
flat angles C4'-P-C4' energy: -68.371
flat angles P-C4'-P energy: -39.643
tors. eta vs tors. theta energy: -86.438
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: 6, replica: 6
=====================================
Write number: 331
Temperature: 1.221429
Total energy: -996.330107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -996.330107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.707420 (E_RNA)
where:
Base-Base interactions energy: -713.983
where: short stacking energy: -284.102
Base-Backbone interact. energy: 0.187
local terms energy: -286.911333
where:
bonds (distance) C4'-P energy: -65.910
bonds (distance) P-C4' energy: -61.566
flat angles C4'-P-C4' energy: -64.312
flat angles P-C4'-P energy: -28.418
tors. eta vs tors. theta energy: -66.705
Dist. restrs. and SS energy: 4.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 331
Temperature: 1.285714
Total energy: -869.209564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.209564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -880.473678 (E_RNA)
where:
Base-Base interactions energy: -643.315
where: short stacking energy: -243.021
Base-Backbone interact. energy: -0.010
local terms energy: -237.148721
where:
bonds (distance) C4'-P energy: -30.625
bonds (distance) P-C4' energy: -50.829
flat angles C4'-P-C4' energy: -56.378
flat angles P-C4'-P energy: -36.000
tors. eta vs tors. theta energy: -63.317
Dist. restrs. and SS energy: 11.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -786.864960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -786.864960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.859213 (E_RNA)
where:
Base-Base interactions energy: -553.416
where: short stacking energy: -211.629
Base-Backbone interact. energy: 0.736
local terms energy: -251.179339
where:
bonds (distance) C4'-P energy: -47.351
bonds (distance) P-C4' energy: -65.629
flat angles C4'-P-C4' energy: -52.343
flat angles P-C4'-P energy: -26.853
tors. eta vs tors. theta energy: -59.004
Dist. restrs. and SS energy: 16.994 (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: 7
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -1260.077978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1260.077978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.511002 (E_RNA)
where:
Base-Base interactions energy: -892.815
where: short stacking energy: -384.929
Base-Backbone interact. energy: -0.134
local terms energy: -368.562358
where:
bonds (distance) C4'-P energy: -62.881
bonds (distance) P-C4' energy: -66.333
flat angles C4'-P-C4' energy: -79.610
flat angles P-C4'-P energy: -55.503
tors. eta vs tors. theta energy: -104.236
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: 2, replica: 3
=====================================
Write number: 332
Temperature: 0.964286
Total energy: -1149.131983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.131983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.984831 (E_RNA)
where:
Base-Base interactions energy: -803.391
where: short stacking energy: -321.590
Base-Backbone interact. energy: -0.954
local terms energy: -346.639668
where:
bonds (distance) C4'-P energy: -64.762
bonds (distance) P-C4' energy: -75.458
flat angles C4'-P-C4' energy: -68.784
flat angles P-C4'-P energy: -52.833
tors. eta vs tors. theta energy: -84.804
Dist. restrs. and SS energy: 1.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 332
Temperature: 1.028571
Total energy: -1145.600013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.600013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.740384 (E_RNA)
where:
Base-Base interactions energy: -817.984
where: short stacking energy: -323.404
Base-Backbone interact. energy: -1.867
local terms energy: -327.888781
where:
bonds (distance) C4'-P energy: -57.928
bonds (distance) P-C4' energy: -69.840
flat angles C4'-P-C4' energy: -72.506
flat angles P-C4'-P energy: -42.120
tors. eta vs tors. theta energy: -85.496
Dist. restrs. and SS energy: 2.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 332
Temperature: 1.092857
Total energy: -1170.383927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.383927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.114670 (E_RNA)
where:
Base-Base interactions energy: -823.520
where: short stacking energy: -333.791
Base-Backbone interact. energy: -0.083
local terms energy: -348.511742
where:
bonds (distance) C4'-P energy: -67.506
bonds (distance) P-C4' energy: -66.795
flat angles C4'-P-C4' energy: -62.847
flat angles P-C4'-P energy: -55.636
tors. eta vs tors. theta energy: -95.728
Dist. restrs. and SS energy: 1.731 (S_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: 332
Temperature: 1.157143
Total energy: -1086.012699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.012699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.677872 (E_RNA)
where:
Base-Base interactions energy: -768.550
where: short stacking energy: -301.491
Base-Backbone interact. energy: -0.378
local terms energy: -318.749481
where:
bonds (distance) C4'-P energy: -61.031
bonds (distance) P-C4' energy: -58.850
flat angles C4'-P-C4' energy: -72.851
flat angles P-C4'-P energy: -39.324
tors. eta vs tors. theta energy: -86.693
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: 6, replica: 6
=====================================
Write number: 332
Temperature: 1.221429
Total energy: -1012.101164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.101164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.067108 (E_RNA)
where:
Base-Base interactions energy: -721.196
where: short stacking energy: -286.875
Base-Backbone interact. energy: -0.390
local terms energy: -294.481138
where:
bonds (distance) C4'-P energy: -58.150
bonds (distance) P-C4' energy: -60.349
flat angles C4'-P-C4' energy: -59.490
flat angles P-C4'-P energy: -43.576
tors. eta vs tors. theta energy: -72.917
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 332
Temperature: 1.285714
Total energy: -904.387402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -904.387402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.762742 (E_RNA)
where:
Base-Base interactions energy: -630.348
where: short stacking energy: -255.442
Base-Backbone interact. energy: 0.632
local terms energy: -283.047322
where:
bonds (distance) C4'-P energy: -54.694
bonds (distance) P-C4' energy: -49.621
flat angles C4'-P-C4' energy: -70.587
flat angles P-C4'-P energy: -39.755
tors. eta vs tors. theta energy: -68.391
Dist. restrs. and SS energy: 8.375 (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: 332
Temperature: 1.350000
Total energy: -790.022453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -790.022453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.329452 (E_RNA)
where:
Base-Base interactions energy: -562.176
where: short stacking energy: -238.206
Base-Backbone interact. energy: 0.681
local terms energy: -249.834108
where:
bonds (distance) C4'-P energy: -48.227
bonds (distance) P-C4' energy: -54.576
flat angles C4'-P-C4' energy: -56.984
flat angles P-C4'-P energy: -34.480
tors. eta vs tors. theta energy: -55.567
Dist. restrs. and SS energy: 21.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -1255.187054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.187054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.692813 (E_RNA)
where:
Base-Base interactions energy: -890.926
where: short stacking energy: -372.538
Base-Backbone interact. energy: -1.238
local terms energy: -364.528314
where:
bonds (distance) C4'-P energy: -57.291
bonds (distance) P-C4' energy: -70.703
flat angles C4'-P-C4' energy: -79.531
flat angles P-C4'-P energy: -50.440
tors. eta vs tors. theta energy: -106.564
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: 2, replica: 3
=====================================
Write number: 333
Temperature: 0.964286
Total energy: -1139.669686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.669686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.697097 (E_RNA)
where:
Base-Base interactions energy: -803.353
where: short stacking energy: -325.784
Base-Backbone interact. energy: -0.343
local terms energy: -338.000774
where:
bonds (distance) C4'-P energy: -54.665
bonds (distance) P-C4' energy: -65.462
flat angles C4'-P-C4' energy: -73.559
flat angles P-C4'-P energy: -55.516
tors. eta vs tors. theta energy: -88.799
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: 3, replica: 4
=====================================
Write number: 333
Temperature: 1.028571
Total energy: -1143.635285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.635285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.925975 (E_RNA)
where:
Base-Base interactions energy: -813.238
where: short stacking energy: -322.948
Base-Backbone interact. energy: 2.607
local terms energy: -335.295266
where:
bonds (distance) C4'-P energy: -65.951
bonds (distance) P-C4' energy: -76.239
flat angles C4'-P-C4' energy: -63.451
flat angles P-C4'-P energy: -49.544
tors. eta vs tors. theta energy: -80.110
Dist. restrs. and SS energy: 2.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 333
Temperature: 1.092857
Total energy: -1132.877042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.877042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.180202 (E_RNA)
where:
Base-Base interactions energy: -813.145
where: short stacking energy: -346.017
Base-Backbone interact. energy: -1.790
local terms energy: -320.244700
where:
bonds (distance) C4'-P energy: -50.522
bonds (distance) P-C4' energy: -59.299
flat angles C4'-P-C4' energy: -64.090
flat angles P-C4'-P energy: -47.663
tors. eta vs tors. theta energy: -98.671
Dist. restrs. and SS energy: 2.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 333
Temperature: 1.157143
Total energy: -1099.448877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.448877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.483104 (E_RNA)
where:
Base-Base interactions energy: -775.248
where: short stacking energy: -316.958
Base-Backbone interact. energy: -0.816
local terms energy: -325.418994
where:
bonds (distance) C4'-P energy: -57.621
bonds (distance) P-C4' energy: -64.465
flat angles C4'-P-C4' energy: -70.095
flat angles P-C4'-P energy: -45.030
tors. eta vs tors. theta energy: -88.208
Dist. restrs. and SS energy: 2.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 333
Temperature: 1.221429
Total energy: -1016.036987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.036987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.961074 (E_RNA)
where:
Base-Base interactions energy: -726.567
where: short stacking energy: -283.067
Base-Backbone interact. energy: 1.908
local terms energy: -294.302324
where:
bonds (distance) C4'-P energy: -47.518
bonds (distance) P-C4' energy: -58.487
flat angles C4'-P-C4' energy: -70.385
flat angles P-C4'-P energy: -42.409
tors. eta vs tors. theta energy: -75.503
Dist. restrs. and SS energy: 2.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 333
Temperature: 1.285714
Total energy: -930.214053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.214053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.195575 (E_RNA)
where:
Base-Base interactions energy: -666.766
where: short stacking energy: -267.350
Base-Backbone interact. energy: 1.390
local terms energy: -272.819640
where:
bonds (distance) C4'-P energy: -49.551
bonds (distance) P-C4' energy: -59.805
flat angles C4'-P-C4' energy: -61.344
flat angles P-C4'-P energy: -31.168
tors. eta vs tors. theta energy: -70.952
Dist. restrs. and SS energy: 7.982 (S_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: 333
Temperature: 1.350000
Total energy: -770.822014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.822014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.309656 (E_RNA)
where:
Base-Base interactions energy: -569.346
where: short stacking energy: -209.758
Base-Backbone interact. energy: -0.515
local terms energy: -223.448740
where:
bonds (distance) C4'-P energy: -48.512
bonds (distance) P-C4' energy: -34.769
flat angles C4'-P-C4' energy: -51.851
flat angles P-C4'-P energy: -43.982
tors. eta vs tors. theta energy: -44.334
Dist. restrs. and SS energy: 22.488 (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: 7
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -1254.197948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.197948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.251995 (E_RNA)
where:
Base-Base interactions energy: -877.576
where: short stacking energy: -360.199
Base-Backbone interact. energy: -1.177
local terms energy: -377.499281
where:
bonds (distance) C4'-P energy: -58.591
bonds (distance) P-C4' energy: -71.793
flat angles C4'-P-C4' energy: -85.334
flat angles P-C4'-P energy: -58.723
tors. eta vs tors. theta energy: -103.059
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: 2, replica: 3
=====================================
Write number: 334
Temperature: 0.964286
Total energy: -1136.399822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.399822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.015714 (E_RNA)
where:
Base-Base interactions energy: -805.825
where: short stacking energy: -334.683
Base-Backbone interact. energy: -0.737
local terms energy: -331.453348
where:
bonds (distance) C4'-P energy: -56.176
bonds (distance) P-C4' energy: -60.863
flat angles C4'-P-C4' energy: -77.386
flat angles P-C4'-P energy: -47.035
tors. eta vs tors. theta energy: -89.993
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: 3, replica: 1
=====================================
Write number: 334
Temperature: 1.028571
Total energy: -1170.106799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.106799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.789115 (E_RNA)
where:
Base-Base interactions energy: -807.798
where: short stacking energy: -341.476
Base-Backbone interact. energy: -0.482
local terms energy: -363.508739
where:
bonds (distance) C4'-P energy: -73.009
bonds (distance) P-C4' energy: -68.387
flat angles C4'-P-C4' energy: -70.203
flat angles P-C4'-P energy: -56.132
tors. eta vs tors. theta energy: -95.777
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: 4, replica: 4
=====================================
Write number: 334
Temperature: 1.092857
Total energy: -1134.648172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.648172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.689620 (E_RNA)
where:
Base-Base interactions energy: -807.312
where: short stacking energy: -325.032
Base-Backbone interact. energy: -0.269
local terms energy: -329.109377
where:
bonds (distance) C4'-P energy: -56.067
bonds (distance) P-C4' energy: -66.325
flat angles C4'-P-C4' energy: -74.535
flat angles P-C4'-P energy: -39.912
tors. eta vs tors. theta energy: -92.270
Dist. restrs. and SS energy: 2.041 (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: 5
=====================================
Write number: 334
Temperature: 1.157143
Total energy: -1106.660812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.660812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.813206 (E_RNA)
where:
Base-Base interactions energy: -788.158
where: short stacking energy: -319.037
Base-Backbone interact. energy: -0.717
local terms energy: -319.938198
where:
bonds (distance) C4'-P energy: -63.316
bonds (distance) P-C4' energy: -57.960
flat angles C4'-P-C4' energy: -64.780
flat angles P-C4'-P energy: -45.970
tors. eta vs tors. theta energy: -87.912
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 334
Temperature: 1.221429
Total energy: -1011.593013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.593013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.386611 (E_RNA)
where:
Base-Base interactions energy: -729.959
where: short stacking energy: -300.738
Base-Backbone interact. energy: -0.118
local terms energy: -284.309557
where:
bonds (distance) C4'-P energy: -56.167
bonds (distance) P-C4' energy: -47.182
flat angles C4'-P-C4' energy: -67.864
flat angles P-C4'-P energy: -37.196
tors. eta vs tors. theta energy: -75.900
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: 7, replica: 2
=====================================
Write number: 334
Temperature: 1.285714
Total energy: -917.243934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.243934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -929.586096 (E_RNA)
where:
Base-Base interactions energy: -654.190
where: short stacking energy: -259.210
Base-Backbone interact. energy: 2.123
local terms energy: -277.519725
where:
bonds (distance) C4'-P energy: -67.397
bonds (distance) P-C4' energy: -57.076
flat angles C4'-P-C4' energy: -59.175
flat angles P-C4'-P energy: -28.322
tors. eta vs tors. theta energy: -65.550
Dist. restrs. and SS energy: 12.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -787.823630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.823630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.709510 (E_RNA)
where:
Base-Base interactions energy: -568.852
where: short stacking energy: -235.014
Base-Backbone interact. energy: -1.212
local terms energy: -230.645479
where:
bonds (distance) C4'-P energy: -39.535
bonds (distance) P-C4' energy: -43.998
flat angles C4'-P-C4' energy: -50.282
flat angles P-C4'-P energy: -32.374
tors. eta vs tors. theta energy: -64.457
Dist. restrs. and SS energy: 12.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -1250.327795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.327795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.413415 (E_RNA)
where:
Base-Base interactions energy: -888.243
where: short stacking energy: -365.194
Base-Backbone interact. energy: -1.750
local terms energy: -361.419935
where:
bonds (distance) C4'-P energy: -63.010
bonds (distance) P-C4' energy: -64.892
flat angles C4'-P-C4' energy: -75.301
flat angles P-C4'-P energy: -52.681
tors. eta vs tors. theta energy: -105.536
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: 2, replica: 3
=====================================
Write number: 335
Temperature: 0.964286
Total energy: -1160.636864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.636864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.644590 (E_RNA)
where:
Base-Base interactions energy: -816.240
where: short stacking energy: -336.814
Base-Backbone interact. energy: -0.719
local terms energy: -345.684806
where:
bonds (distance) C4'-P energy: -62.762
bonds (distance) P-C4' energy: -60.196
flat angles C4'-P-C4' energy: -72.057
flat angles P-C4'-P energy: -55.637
tors. eta vs tors. theta energy: -95.034
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: 3, replica: 1
=====================================
Write number: 335
Temperature: 1.028571
Total energy: -1170.399970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.399970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.612439 (E_RNA)
where:
Base-Base interactions energy: -817.950
where: short stacking energy: -346.732
Base-Backbone interact. energy: -0.274
local terms energy: -354.388456
where:
bonds (distance) C4'-P energy: -60.460
bonds (distance) P-C4' energy: -63.554
flat angles C4'-P-C4' energy: -71.534
flat angles P-C4'-P energy: -59.050
tors. eta vs tors. theta energy: -99.791
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 335
Temperature: 1.092857
Total energy: -1092.880530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.880530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.763329 (E_RNA)
where:
Base-Base interactions energy: -763.276
where: short stacking energy: -308.179
Base-Backbone interact. energy: -2.649
local terms energy: -327.838227
where:
bonds (distance) C4'-P energy: -66.550
bonds (distance) P-C4' energy: -63.431
flat angles C4'-P-C4' energy: -66.110
flat angles P-C4'-P energy: -49.571
tors. eta vs tors. theta energy: -82.176
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: 4
=====================================
Write number: 335
Temperature: 1.157143
Total energy: -1112.800791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.800791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.182432 (E_RNA)
where:
Base-Base interactions energy: -794.349
where: short stacking energy: -329.387
Base-Backbone interact. energy: 1.773
local terms energy: -320.606564
where:
bonds (distance) C4'-P energy: -56.933
bonds (distance) P-C4' energy: -62.526
flat angles C4'-P-C4' energy: -64.736
flat angles P-C4'-P energy: -47.295
tors. eta vs tors. theta energy: -89.117
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 335
Temperature: 1.221429
Total energy: -994.760324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.760324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.530583 (E_RNA)
where:
Base-Base interactions energy: -713.793
where: short stacking energy: -293.469
Base-Backbone interact. energy: 1.152
local terms energy: -284.889616
where:
bonds (distance) C4'-P energy: -54.034
bonds (distance) P-C4' energy: -51.650
flat angles C4'-P-C4' energy: -56.033
flat angles P-C4'-P energy: -48.070
tors. eta vs tors. theta energy: -75.103
Dist. restrs. and SS energy: 2.770 (S_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: 335
Temperature: 1.285714
Total energy: -901.948726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.948726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.981880 (E_RNA)
where:
Base-Base interactions energy: -641.735
where: short stacking energy: -264.945
Base-Backbone interact. energy: 0.157
local terms energy: -269.404710
where:
bonds (distance) C4'-P energy: -43.074
bonds (distance) P-C4' energy: -65.271
flat angles C4'-P-C4' energy: -59.657
flat angles P-C4'-P energy: -30.285
tors. eta vs tors. theta energy: -71.118
Dist. restrs. and SS energy: 9.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -830.605302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.605302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.948578 (E_RNA)
where:
Base-Base interactions energy: -596.242
where: short stacking energy: -218.631
Base-Backbone interact. energy: -0.606
local terms energy: -242.100668
where:
bonds (distance) C4'-P energy: -58.500
bonds (distance) P-C4' energy: -52.983
flat angles C4'-P-C4' energy: -51.490
flat angles P-C4'-P energy: -24.039
tors. eta vs tors. theta energy: -55.090
Dist. restrs. and SS energy: 8.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -1263.779609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.779609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.559095 (E_RNA)
where:
Base-Base interactions energy: -900.187
where: short stacking energy: -385.253
Base-Backbone interact. energy: -0.830
local terms energy: -364.541778
where:
bonds (distance) C4'-P energy: -68.670
bonds (distance) P-C4' energy: -62.739
flat angles C4'-P-C4' energy: -74.944
flat angles P-C4'-P energy: -50.191
tors. eta vs tors. theta energy: -107.997
Dist. restrs. and SS energy: 1.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 336
Temperature: 0.964286
Total energy: -1182.194672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.194672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.691936 (E_RNA)
where:
Base-Base interactions energy: -836.125
where: short stacking energy: -343.185
Base-Backbone interact. energy: -1.355
local terms energy: -346.211671
where:
bonds (distance) C4'-P energy: -54.502
bonds (distance) P-C4' energy: -67.639
flat angles C4'-P-C4' energy: -77.328
flat angles P-C4'-P energy: -54.366
tors. eta vs tors. theta energy: -92.377
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: 3, replica: 1
=====================================
Write number: 336
Temperature: 1.028571
Total energy: -1171.194929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.194929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.829106 (E_RNA)
where:
Base-Base interactions energy: -804.483
where: short stacking energy: -348.440
Base-Backbone interact. energy: 1.355
local terms energy: -370.701337
where:
bonds (distance) C4'-P energy: -66.553
bonds (distance) P-C4' energy: -70.533
flat angles C4'-P-C4' energy: -75.203
flat angles P-C4'-P energy: -57.047
tors. eta vs tors. theta energy: -101.365
Dist. restrs. and SS energy: 2.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 336
Temperature: 1.092857
Total energy: -1084.931595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.931595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.126323 (E_RNA)
where:
Base-Base interactions energy: -762.874
where: short stacking energy: -310.365
Base-Backbone interact. energy: 0.984
local terms energy: -325.235880
where:
bonds (distance) C4'-P energy: -65.817
bonds (distance) P-C4' energy: -65.504
flat angles C4'-P-C4' energy: -61.923
flat angles P-C4'-P energy: -42.512
tors. eta vs tors. theta energy: -89.481
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: 5, replica: 4
=====================================
Write number: 336
Temperature: 1.157143
Total energy: -1075.619440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.619440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.583397 (E_RNA)
where:
Base-Base interactions energy: -764.519
where: short stacking energy: -321.828
Base-Backbone interact. energy: 0.235
local terms energy: -312.299905
where:
bonds (distance) C4'-P energy: -50.068
bonds (distance) P-C4' energy: -69.125
flat angles C4'-P-C4' energy: -70.872
flat angles P-C4'-P energy: -38.088
tors. eta vs tors. theta energy: -84.148
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: 6, replica: 6
=====================================
Write number: 336
Temperature: 1.221429
Total energy: -977.277273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.277273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -982.315866 (E_RNA)
where:
Base-Base interactions energy: -719.054
where: short stacking energy: -293.478
Base-Backbone interact. energy: 6.865
local terms energy: -270.127331
where:
bonds (distance) C4'-P energy: -47.829
bonds (distance) P-C4' energy: -52.555
flat angles C4'-P-C4' energy: -53.741
flat angles P-C4'-P energy: -37.273
tors. eta vs tors. theta energy: -78.729
Dist. restrs. and SS energy: 5.039 (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: 2
=====================================
Write number: 336
Temperature: 1.285714
Total energy: -893.130936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -893.130936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.368002 (E_RNA)
where:
Base-Base interactions energy: -622.406
where: short stacking energy: -253.894
Base-Backbone interact. energy: -0.979
local terms energy: -277.982911
where:
bonds (distance) C4'-P energy: -53.028
bonds (distance) P-C4' energy: -67.049
flat angles C4'-P-C4' energy: -59.305
flat angles P-C4'-P energy: -26.238
tors. eta vs tors. theta energy: -72.363
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: 8, replica: 8
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -800.574914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.574914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.469865 (E_RNA)
where:
Base-Base interactions energy: -580.260
where: short stacking energy: -213.314
Base-Backbone interact. energy: -1.772
local terms energy: -231.437875
where:
bonds (distance) C4'-P energy: -48.847
bonds (distance) P-C4' energy: -46.723
flat angles C4'-P-C4' energy: -52.025
flat angles P-C4'-P energy: -41.611
tors. eta vs tors. theta energy: -42.232
Dist. restrs. and SS energy: 12.895 (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: 7
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -1259.596186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.596186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.473978 (E_RNA)
where:
Base-Base interactions energy: -898.144
where: short stacking energy: -382.296
Base-Backbone interact. energy: -0.386
local terms energy: -362.944409
where:
bonds (distance) C4'-P energy: -60.858
bonds (distance) P-C4' energy: -65.746
flat angles C4'-P-C4' energy: -74.160
flat angles P-C4'-P energy: -55.177
tors. eta vs tors. theta energy: -107.003
Dist. restrs. and SS energy: 1.878 (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: 1
=====================================
Write number: 337
Temperature: 0.964286
Total energy: -1175.277723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.277723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.858782 (E_RNA)
where:
Base-Base interactions energy: -825.765
where: short stacking energy: -359.329
Base-Backbone interact. energy: 0.840
local terms energy: -351.934169
where:
bonds (distance) C4'-P energy: -64.806
bonds (distance) P-C4' energy: -66.779
flat angles C4'-P-C4' energy: -72.417
flat angles P-C4'-P energy: -42.980
tors. eta vs tors. theta energy: -104.953
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: 3, replica: 3
=====================================
Write number: 337
Temperature: 1.028571
Total energy: -1143.935303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.935303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.095845 (E_RNA)
where:
Base-Base interactions energy: -805.931
where: short stacking energy: -336.927
Base-Backbone interact. energy: -0.885
local terms energy: -339.279391
where:
bonds (distance) C4'-P energy: -59.309
bonds (distance) P-C4' energy: -63.123
flat angles C4'-P-C4' energy: -67.880
flat angles P-C4'-P energy: -50.140
tors. eta vs tors. theta energy: -98.826
Dist. restrs. and SS energy: 2.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 337
Temperature: 1.092857
Total energy: -1095.472118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.472118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.959787 (E_RNA)
where:
Base-Base interactions energy: -774.307
where: short stacking energy: -310.061
Base-Backbone interact. energy: -0.197
local terms energy: -323.454927
where:
bonds (distance) C4'-P energy: -62.847
bonds (distance) P-C4' energy: -62.519
flat angles C4'-P-C4' energy: -64.910
flat angles P-C4'-P energy: -46.230
tors. eta vs tors. theta energy: -86.949
Dist. restrs. and SS energy: 2.488 (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: 4
=====================================
Write number: 337
Temperature: 1.157143
Total energy: -1057.575974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.575974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.869948 (E_RNA)
where:
Base-Base interactions energy: -744.219
where: short stacking energy: -296.253
Base-Backbone interact. energy: -1.527
local terms energy: -314.123892
where:
bonds (distance) C4'-P energy: -59.735
bonds (distance) P-C4' energy: -61.507
flat angles C4'-P-C4' energy: -65.595
flat angles P-C4'-P energy: -47.842
tors. eta vs tors. theta energy: -79.444
Dist. restrs. and SS energy: 2.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 337
Temperature: 1.221429
Total energy: -997.895614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.895614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.155847 (E_RNA)
where:
Base-Base interactions energy: -711.977
where: short stacking energy: -277.087
Base-Backbone interact. energy: -1.439
local terms energy: -289.740116
where:
bonds (distance) C4'-P energy: -64.041
bonds (distance) P-C4' energy: -56.204
flat angles C4'-P-C4' energy: -54.833
flat angles P-C4'-P energy: -39.359
tors. eta vs tors. theta energy: -75.302
Dist. restrs. and SS energy: 5.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 337
Temperature: 1.285714
Total energy: -907.090310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -907.090310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -915.660533 (E_RNA)
where:
Base-Base interactions energy: -611.927
where: short stacking energy: -249.777
Base-Backbone interact. energy: -0.899
local terms energy: -302.834455
where:
bonds (distance) C4'-P energy: -63.229
bonds (distance) P-C4' energy: -64.764
flat angles C4'-P-C4' energy: -64.967
flat angles P-C4'-P energy: -34.438
tors. eta vs tors. theta energy: -75.437
Dist. restrs. and SS energy: 8.570 (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: 8
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -763.837753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.837753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.141243 (E_RNA)
where:
Base-Base interactions energy: -529.986
where: short stacking energy: -211.013
Base-Backbone interact. energy: 7.491
local terms energy: -261.646462
where:
bonds (distance) C4'-P energy: -50.098
bonds (distance) P-C4' energy: -55.736
flat angles C4'-P-C4' energy: -56.318
flat angles P-C4'-P energy: -42.547
tors. eta vs tors. theta energy: -56.948
Dist. restrs. and SS energy: 20.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -1263.688981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.688981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.131381 (E_RNA)
where:
Base-Base interactions energy: -890.468
where: short stacking energy: -384.550
Base-Backbone interact. energy: -0.697
local terms energy: -373.966013
where:
bonds (distance) C4'-P energy: -56.691
bonds (distance) P-C4' energy: -71.126
flat angles C4'-P-C4' energy: -75.593
flat angles P-C4'-P energy: -60.207
tors. eta vs tors. theta energy: -110.349
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: 2, replica: 1
=====================================
Write number: 338
Temperature: 0.964286
Total energy: -1172.799788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.799788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.740211 (E_RNA)
where:
Base-Base interactions energy: -826.319
where: short stacking energy: -362.578
Base-Backbone interact. energy: -1.149
local terms energy: -348.272699
where:
bonds (distance) C4'-P energy: -55.044
bonds (distance) P-C4' energy: -64.774
flat angles C4'-P-C4' energy: -76.618
flat angles P-C4'-P energy: -49.805
tors. eta vs tors. theta energy: -102.032
Dist. restrs. and SS energy: 2.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 338
Temperature: 1.028571
Total energy: -1125.320915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.320915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.031521 (E_RNA)
where:
Base-Base interactions energy: -804.073
where: short stacking energy: -344.663
Base-Backbone interact. energy: -0.875
local terms energy: -322.083567
where:
bonds (distance) C4'-P energy: -52.410
bonds (distance) P-C4' energy: -53.002
flat angles C4'-P-C4' energy: -78.446
flat angles P-C4'-P energy: -46.464
tors. eta vs tors. theta energy: -91.762
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: 4, replica: 5
=====================================
Write number: 338
Temperature: 1.092857
Total energy: -1088.356307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.356307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.442417 (E_RNA)
where:
Base-Base interactions energy: -769.515
where: short stacking energy: -315.812
Base-Backbone interact. energy: -0.231
local terms energy: -320.696727
where:
bonds (distance) C4'-P energy: -59.681
bonds (distance) P-C4' energy: -61.323
flat angles C4'-P-C4' energy: -72.408
flat angles P-C4'-P energy: -35.971
tors. eta vs tors. theta energy: -91.315
Dist. restrs. and SS energy: 2.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 338
Temperature: 1.157143
Total energy: -1052.118576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.118576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.179703 (E_RNA)
where:
Base-Base interactions energy: -742.102
where: short stacking energy: -304.355
Base-Backbone interact. energy: -0.490
local terms energy: -311.587561
where:
bonds (distance) C4'-P energy: -55.180
bonds (distance) P-C4' energy: -65.462
flat angles C4'-P-C4' energy: -64.476
flat angles P-C4'-P energy: -43.014
tors. eta vs tors. theta energy: -83.455
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: 6, replica: 4
=====================================
Write number: 338
Temperature: 1.221429
Total energy: -1035.555739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.555739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.589049 (E_RNA)
where:
Base-Base interactions energy: -739.262
where: short stacking energy: -296.711
Base-Backbone interact. energy: -0.892
local terms energy: -297.435085
where:
bonds (distance) C4'-P energy: -48.540
bonds (distance) P-C4' energy: -62.802
flat angles C4'-P-C4' energy: -59.733
flat angles P-C4'-P energy: -51.232
tors. eta vs tors. theta energy: -75.128
Dist. restrs. and SS energy: 2.033 (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: 2
=====================================
Write number: 338
Temperature: 1.285714
Total energy: -886.090241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.090241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.092012 (E_RNA)
where:
Base-Base interactions energy: -632.041
where: short stacking energy: -246.157
Base-Backbone interact. energy: -2.447
local terms energy: -259.604286
where:
bonds (distance) C4'-P energy: -47.103
bonds (distance) P-C4' energy: -52.754
flat angles C4'-P-C4' energy: -58.262
flat angles P-C4'-P energy: -39.144
tors. eta vs tors. theta energy: -62.341
Dist. restrs. and SS energy: 8.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -764.224835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.224835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.645185 (E_RNA)
where:
Base-Base interactions energy: -558.476
where: short stacking energy: -212.388
Base-Backbone interact. energy: -2.833
local terms energy: -223.336438
where:
bonds (distance) C4'-P energy: -41.449
bonds (distance) P-C4' energy: -47.061
flat angles C4'-P-C4' energy: -62.961
flat angles P-C4'-P energy: -25.388
tors. eta vs tors. theta energy: -46.477
Dist. restrs. and SS energy: 20.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -1277.984562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.984562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.569722 (E_RNA)
where:
Base-Base interactions energy: -898.110
where: short stacking energy: -387.542
Base-Backbone interact. energy: -0.363
local terms energy: -381.096737
where:
bonds (distance) C4'-P energy: -73.290
bonds (distance) P-C4' energy: -64.367
flat angles C4'-P-C4' energy: -77.856
flat angles P-C4'-P energy: -56.958
tors. eta vs tors. theta energy: -108.626
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: 2, replica: 1
=====================================
Write number: 339
Temperature: 0.964286
Total energy: -1188.728990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.728990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.045760 (E_RNA)
where:
Base-Base interactions energy: -829.136
where: short stacking energy: -355.054
Base-Backbone interact. energy: 0.193
local terms energy: -362.102695
where:
bonds (distance) C4'-P energy: -65.421
bonds (distance) P-C4' energy: -61.152
flat angles C4'-P-C4' energy: -75.148
flat angles P-C4'-P energy: -58.587
tors. eta vs tors. theta energy: -101.795
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: 3, replica: 3
=====================================
Write number: 339
Temperature: 1.028571
Total energy: -1120.489097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.489097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.440887 (E_RNA)
where:
Base-Base interactions energy: -787.774
where: short stacking energy: -318.485
Base-Backbone interact. energy: -1.498
local terms energy: -333.169026
where:
bonds (distance) C4'-P energy: -60.769
bonds (distance) P-C4' energy: -68.929
flat angles C4'-P-C4' energy: -65.059
flat angles P-C4'-P energy: -51.129
tors. eta vs tors. theta energy: -87.283
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: 4, replica: 6
=====================================
Write number: 339
Temperature: 1.092857
Total energy: -1085.889384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.889384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.327560 (E_RNA)
where:
Base-Base interactions energy: -758.186
where: short stacking energy: -305.697
Base-Backbone interact. energy: -0.123
local terms energy: -330.018567
where:
bonds (distance) C4'-P energy: -71.683
bonds (distance) P-C4' energy: -71.074
flat angles C4'-P-C4' energy: -66.279
flat angles P-C4'-P energy: -42.890
tors. eta vs tors. theta energy: -78.093
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: 5, replica: 5
=====================================
Write number: 339
Temperature: 1.157143
Total energy: -1079.593610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.593610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.364689 (E_RNA)
where:
Base-Base interactions energy: -763.393
where: short stacking energy: -319.833
Base-Backbone interact. energy: 1.030
local terms energy: -320.001819
where:
bonds (distance) C4'-P energy: -65.176
bonds (distance) P-C4' energy: -57.805
flat angles C4'-P-C4' energy: -65.547
flat angles P-C4'-P energy: -42.319
tors. eta vs tors. theta energy: -89.154
Dist. restrs. and SS energy: 2.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 339
Temperature: 1.221429
Total energy: -1045.182366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.182366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.089509 (E_RNA)
where:
Base-Base interactions energy: -767.713
where: short stacking energy: -299.838
Base-Backbone interact. energy: -0.990
local terms energy: -278.386605
where:
bonds (distance) C4'-P energy: -42.422
bonds (distance) P-C4' energy: -57.772
flat angles C4'-P-C4' energy: -59.660
flat angles P-C4'-P energy: -42.625
tors. eta vs tors. theta energy: -75.907
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 339
Temperature: 1.285714
Total energy: -887.592300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -887.592300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -894.604204 (E_RNA)
where:
Base-Base interactions energy: -639.061
where: short stacking energy: -257.314
Base-Backbone interact. energy: 2.271
local terms energy: -257.813981
where:
bonds (distance) C4'-P energy: -44.940
bonds (distance) P-C4' energy: -58.447
flat angles C4'-P-C4' energy: -52.199
flat angles P-C4'-P energy: -28.362
tors. eta vs tors. theta energy: -73.867
Dist. restrs. and SS energy: 7.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -788.271201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.271201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -801.145217 (E_RNA)
where:
Base-Base interactions energy: -548.646
where: short stacking energy: -214.221
Base-Backbone interact. energy: 1.559
local terms energy: -254.057363
where:
bonds (distance) C4'-P energy: -59.625
bonds (distance) P-C4' energy: -41.848
flat angles C4'-P-C4' energy: -63.648
flat angles P-C4'-P energy: -28.529
tors. eta vs tors. theta energy: -60.409
Dist. restrs. and SS energy: 12.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -1239.723829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.723829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.046769 (E_RNA)
where:
Base-Base interactions energy: -888.383
where: short stacking energy: -381.780
Base-Backbone interact. energy: -0.181
local terms energy: -353.482833
where:
bonds (distance) C4'-P energy: -53.186
bonds (distance) P-C4' energy: -68.732
flat angles C4'-P-C4' energy: -72.156
flat angles P-C4'-P energy: -49.221
tors. eta vs tors. theta energy: -110.187
Dist. restrs. and SS energy: 2.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 340
Temperature: 0.964286
Total energy: -1187.888954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.888954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.123092 (E_RNA)
where:
Base-Base interactions energy: -830.374
where: short stacking energy: -362.890
Base-Backbone interact. energy: -0.458
local terms energy: -360.291687
where:
bonds (distance) C4'-P energy: -65.366
bonds (distance) P-C4' energy: -59.063
flat angles C4'-P-C4' energy: -77.320
flat angles P-C4'-P energy: -50.922
tors. eta vs tors. theta energy: -107.621
Dist. restrs. and SS energy: 3.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 340
Temperature: 1.028571
Total energy: -1084.582698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.582698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.633545 (E_RNA)
where:
Base-Base interactions energy: -778.100
where: short stacking energy: -328.114
Base-Backbone interact. energy: 4.752
local terms energy: -313.285790
where:
bonds (distance) C4'-P energy: -62.619
bonds (distance) P-C4' energy: -60.877
flat angles C4'-P-C4' energy: -62.532
flat angles P-C4'-P energy: -44.213
tors. eta vs tors. theta energy: -83.045
Dist. restrs. and SS energy: 2.051 (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: 3
=====================================
Write number: 340
Temperature: 1.092857
Total energy: -1104.152363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.152363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.701171 (E_RNA)
where:
Base-Base interactions energy: -765.244
where: short stacking energy: -303.628
Base-Backbone interact. energy: 3.492
local terms energy: -344.949457
where:
bonds (distance) C4'-P energy: -63.462
bonds (distance) P-C4' energy: -72.951
flat angles C4'-P-C4' energy: -69.699
flat angles P-C4'-P energy: -53.958
tors. eta vs tors. theta energy: -84.879
Dist. restrs. and SS energy: 2.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 340
Temperature: 1.157143
Total energy: -1074.242739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.242739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.121664 (E_RNA)
where:
Base-Base interactions energy: -761.864
where: short stacking energy: -310.844
Base-Backbone interact. energy: -2.474
local terms energy: -311.782860
where:
bonds (distance) C4'-P energy: -54.650
bonds (distance) P-C4' energy: -59.778
flat angles C4'-P-C4' energy: -65.820
flat angles P-C4'-P energy: -47.712
tors. eta vs tors. theta energy: -83.823
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: 6, replica: 5
=====================================
Write number: 340
Temperature: 1.221429
Total energy: -1048.377958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.377958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.830879 (E_RNA)
where:
Base-Base interactions energy: -728.201
where: short stacking energy: -300.527
Base-Backbone interact. energy: -0.188
local terms energy: -322.441731
where:
bonds (distance) C4'-P energy: -51.440
bonds (distance) P-C4' energy: -67.326
flat angles C4'-P-C4' energy: -65.079
flat angles P-C4'-P energy: -55.164
tors. eta vs tors. theta energy: -83.434
Dist. restrs. and SS energy: 2.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 340
Temperature: 1.285714
Total energy: -891.370049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.370049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -899.694949 (E_RNA)
where:
Base-Base interactions energy: -625.040
where: short stacking energy: -250.652
Base-Backbone interact. energy: -0.425
local terms energy: -274.230319
where:
bonds (distance) C4'-P energy: -59.408
bonds (distance) P-C4' energy: -52.570
flat angles C4'-P-C4' energy: -56.080
flat angles P-C4'-P energy: -37.371
tors. eta vs tors. theta energy: -68.801
Dist. restrs. and SS energy: 8.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -803.218899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.218899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.949370 (E_RNA)
where:
Base-Base interactions energy: -569.276
where: short stacking energy: -235.712
Base-Backbone interact. energy: -0.651
local terms energy: -245.022187
where:
bonds (distance) C4'-P energy: -47.833
bonds (distance) P-C4' energy: -55.331
flat angles C4'-P-C4' energy: -50.644
flat angles P-C4'-P energy: -35.271
tors. eta vs tors. theta energy: -55.943
Dist. restrs. and SS energy: 11.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -1245.522570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.522570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.238040 (E_RNA)
where:
Base-Base interactions energy: -876.043
where: short stacking energy: -383.415
Base-Backbone interact. energy: -0.832
local terms energy: -372.362358
where:
bonds (distance) C4'-P energy: -72.046
bonds (distance) P-C4' energy: -62.150
flat angles C4'-P-C4' energy: -78.907
flat angles P-C4'-P energy: -53.012
tors. eta vs tors. theta energy: -106.248
Dist. restrs. and SS energy: 3.715 (S_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: 341
Temperature: 0.964286
Total energy: -1211.175465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1211.175465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.317084 (E_RNA)
where:
Base-Base interactions energy: -833.310
where: short stacking energy: -365.961
Base-Backbone interact. energy: -0.338
local terms energy: -379.669665
where:
bonds (distance) C4'-P energy: -71.133
bonds (distance) P-C4' energy: -66.205
flat angles C4'-P-C4' energy: -78.754
flat angles P-C4'-P energy: -55.731
tors. eta vs tors. theta energy: -107.847
Dist. restrs. and SS energy: 2.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 341
Temperature: 1.028571
Total energy: -1089.587932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.587932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.797251 (E_RNA)
where:
Base-Base interactions energy: -766.961
where: short stacking energy: -322.652
Base-Backbone interact. energy: 3.310
local terms energy: -328.147075
where:
bonds (distance) C4'-P energy: -70.678
bonds (distance) P-C4' energy: -64.805
flat angles C4'-P-C4' energy: -61.370
flat angles P-C4'-P energy: -48.239
tors. eta vs tors. theta energy: -83.055
Dist. restrs. and SS energy: 2.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 341
Temperature: 1.092857
Total energy: -1102.989859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.989859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.526305 (E_RNA)
where:
Base-Base interactions energy: -777.568
where: short stacking energy: -317.481
Base-Backbone interact. energy: 0.375
local terms energy: -328.334032
where:
bonds (distance) C4'-P energy: -59.053
bonds (distance) P-C4' energy: -65.228
flat angles C4'-P-C4' energy: -64.357
flat angles P-C4'-P energy: -50.735
tors. eta vs tors. theta energy: -88.962
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: 5, replica: 4
=====================================
Write number: 341
Temperature: 1.157143
Total energy: -1084.132654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1084.132654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.820537 (E_RNA)
where:
Base-Base interactions energy: -769.321
where: short stacking energy: -317.179
Base-Backbone interact. energy: -1.020
local terms energy: -316.479844
where:
bonds (distance) C4'-P energy: -50.701
bonds (distance) P-C4' energy: -62.736
flat angles C4'-P-C4' energy: -63.850
flat angles P-C4'-P energy: -47.009
tors. eta vs tors. theta energy: -92.184
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: 6, replica: 5
=====================================
Write number: 341
Temperature: 1.221429
Total energy: -1043.656941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.656941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.371351 (E_RNA)
where:
Base-Base interactions energy: -743.283
where: short stacking energy: -298.444
Base-Backbone interact. energy: -0.323
local terms energy: -302.765617
where:
bonds (distance) C4'-P energy: -59.800
bonds (distance) P-C4' energy: -63.117
flat angles C4'-P-C4' energy: -57.726
flat angles P-C4'-P energy: -44.009
tors. eta vs tors. theta energy: -78.114
Dist. restrs. and SS energy: 2.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 341
Temperature: 1.285714
Total energy: -897.265245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -897.265245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.794311 (E_RNA)
where:
Base-Base interactions energy: -618.108
where: short stacking energy: -239.600
Base-Backbone interact. energy: -1.074
local terms energy: -283.612662
where:
bonds (distance) C4'-P energy: -68.549
bonds (distance) P-C4' energy: -50.492
flat angles C4'-P-C4' energy: -63.992
flat angles P-C4'-P energy: -41.814
tors. eta vs tors. theta energy: -58.765
Dist. restrs. and SS energy: 5.529 (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: 8
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -776.579988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.579988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.648943 (E_RNA)
where:
Base-Base interactions energy: -547.826
where: short stacking energy: -219.546
Base-Backbone interact. energy: 1.087
local terms energy: -245.909765
where:
bonds (distance) C4'-P energy: -50.342
bonds (distance) P-C4' energy: -62.586
flat angles C4'-P-C4' energy: -57.093
flat angles P-C4'-P energy: -28.651
tors. eta vs tors. theta energy: -47.239
Dist. restrs. and SS energy: 16.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -1240.641384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.641384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.859270 (E_RNA)
where:
Base-Base interactions energy: -870.593
where: short stacking energy: -376.246
Base-Backbone interact. energy: -0.358
local terms energy: -372.908360
where:
bonds (distance) C4'-P energy: -66.677
bonds (distance) P-C4' energy: -65.907
flat angles C4'-P-C4' energy: -72.548
flat angles P-C4'-P energy: -53.180
tors. eta vs tors. theta energy: -114.596
Dist. restrs. and SS energy: 3.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 342
Temperature: 0.964286
Total energy: -1199.049652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.049652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.922893 (E_RNA)
where:
Base-Base interactions energy: -841.128
where: short stacking energy: -371.745
Base-Backbone interact. energy: -1.291
local terms energy: -359.504688
where:
bonds (distance) C4'-P energy: -62.229
bonds (distance) P-C4' energy: -54.976
flat angles C4'-P-C4' energy: -77.569
flat angles P-C4'-P energy: -55.533
tors. eta vs tors. theta energy: -109.198
Dist. restrs. and SS energy: 2.873 (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: 3
=====================================
Write number: 342
Temperature: 1.028571
Total energy: -1099.677351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.677351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.348003 (E_RNA)
where:
Base-Base interactions energy: -761.690
where: short stacking energy: -314.406
Base-Backbone interact. energy: -0.280
local terms energy: -340.378129
where:
bonds (distance) C4'-P energy: -56.501
bonds (distance) P-C4' energy: -62.461
flat angles C4'-P-C4' energy: -72.175
flat angles P-C4'-P energy: -55.271
tors. eta vs tors. theta energy: -93.968
Dist. restrs. and SS energy: 2.671 (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: 6
=====================================
Write number: 342
Temperature: 1.092857
Total energy: -1093.956459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.956459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.255091 (E_RNA)
where:
Base-Base interactions energy: -780.722
where: short stacking energy: -333.648
Base-Backbone interact. energy: -1.286
local terms energy: -314.246981
where:
bonds (distance) C4'-P energy: -60.989
bonds (distance) P-C4' energy: -62.385
flat angles C4'-P-C4' energy: -63.962
flat angles P-C4'-P energy: -48.134
tors. eta vs tors. theta energy: -78.777
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 342
Temperature: 1.157143
Total energy: -1104.173584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.173584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.369274 (E_RNA)
where:
Base-Base interactions energy: -775.497
where: short stacking energy: -317.529
Base-Backbone interact. energy: 0.323
local terms energy: -330.194957
where:
bonds (distance) C4'-P energy: -55.970
bonds (distance) P-C4' energy: -59.255
flat angles C4'-P-C4' energy: -72.361
flat angles P-C4'-P energy: -50.209
tors. eta vs tors. theta energy: -92.400
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: 6, replica: 5
=====================================
Write number: 342
Temperature: 1.221429
Total energy: -1055.957128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.957128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.715263 (E_RNA)
where:
Base-Base interactions energy: -757.041
where: short stacking energy: -302.503
Base-Backbone interact. energy: 3.097
local terms energy: -304.771255
where:
bonds (distance) C4'-P energy: -62.403
bonds (distance) P-C4' energy: -58.734
flat angles C4'-P-C4' energy: -62.302
flat angles P-C4'-P energy: -40.962
tors. eta vs tors. theta energy: -80.370
Dist. restrs. and SS energy: 2.758 (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: 2
=====================================
Write number: 342
Temperature: 1.285714
Total energy: -906.766902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -906.766902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.786195 (E_RNA)
where:
Base-Base interactions energy: -646.722
where: short stacking energy: -255.337
Base-Backbone interact. energy: 3.226
local terms energy: -269.289395
where:
bonds (distance) C4'-P energy: -43.320
bonds (distance) P-C4' energy: -58.113
flat angles C4'-P-C4' energy: -67.053
flat angles P-C4'-P energy: -24.297
tors. eta vs tors. theta energy: -76.507
Dist. restrs. and SS energy: 6.019 (S_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: 342
Temperature: 1.350000
Total energy: -768.221532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.221532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.063319 (E_RNA)
where:
Base-Base interactions energy: -542.107
where: short stacking energy: -211.489
Base-Backbone interact. energy: -0.339
local terms energy: -241.617272
where:
bonds (distance) C4'-P energy: -51.575
bonds (distance) P-C4' energy: -53.390
flat angles C4'-P-C4' energy: -54.889
flat angles P-C4'-P energy: -33.767
tors. eta vs tors. theta energy: -47.998
Dist. restrs. and SS energy: 15.842 (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: 343
Temperature: 0.900000
Total energy: -1255.423778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.423778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.686298 (E_RNA)
where:
Base-Base interactions energy: -892.494
where: short stacking energy: -377.495
Base-Backbone interact. energy: -0.878
local terms energy: -363.359361
where:
bonds (distance) C4'-P energy: -63.711
bonds (distance) P-C4' energy: -67.272
flat angles C4'-P-C4' energy: -72.359
flat angles P-C4'-P energy: -49.953
tors. eta vs tors. theta energy: -110.063
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 343
Temperature: 0.964286
Total energy: -1182.157903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.157903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.421893 (E_RNA)
where:
Base-Base interactions energy: -823.620
where: short stacking energy: -355.331
Base-Backbone interact. energy: -0.365
local terms energy: -360.436719
where:
bonds (distance) C4'-P energy: -68.558
bonds (distance) P-C4' energy: -61.266
flat angles C4'-P-C4' energy: -74.606
flat angles P-C4'-P energy: -52.438
tors. eta vs tors. theta energy: -103.569
Dist. restrs. and SS energy: 2.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 343
Temperature: 1.028571
Total energy: -1111.880818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.880818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.963042 (E_RNA)
where:
Base-Base interactions energy: -771.383
where: short stacking energy: -321.480
Base-Backbone interact. energy: 2.319
local terms energy: -345.898256
where:
bonds (distance) C4'-P energy: -55.791
bonds (distance) P-C4' energy: -72.912
flat angles C4'-P-C4' energy: -74.187
flat angles P-C4'-P energy: -51.713
tors. eta vs tors. theta energy: -91.295
Dist. restrs. and SS energy: 3.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 343
Temperature: 1.092857
Total energy: -1143.570315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.570315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.219162 (E_RNA)
where:
Base-Base interactions energy: -808.594
where: short stacking energy: -318.271
Base-Backbone interact. energy: -0.265
local terms energy: -336.360007
where:
bonds (distance) C4'-P energy: -69.138
bonds (distance) P-C4' energy: -65.701
flat angles C4'-P-C4' energy: -66.771
flat angles P-C4'-P energy: -49.374
tors. eta vs tors. theta energy: -85.376
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 343
Temperature: 1.157143
Total energy: -1041.477404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.477404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.255448 (E_RNA)
where:
Base-Base interactions energy: -744.634
where: short stacking energy: -303.593
Base-Backbone interact. energy: 2.698
local terms energy: -301.319582
where:
bonds (distance) C4'-P energy: -50.127
bonds (distance) P-C4' energy: -69.098
flat angles C4'-P-C4' energy: -72.998
flat angles P-C4'-P energy: -34.923
tors. eta vs tors. theta energy: -74.173
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: 6, replica: 5
=====================================
Write number: 343
Temperature: 1.221429
Total energy: -1055.203362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.203362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.665936 (E_RNA)
where:
Base-Base interactions energy: -764.816
where: short stacking energy: -300.968
Base-Backbone interact. energy: -1.645
local terms energy: -291.204774
where:
bonds (distance) C4'-P energy: -48.818
bonds (distance) P-C4' energy: -53.189
flat angles C4'-P-C4' energy: -62.655
flat angles P-C4'-P energy: -48.735
tors. eta vs tors. theta energy: -77.808
Dist. restrs. and SS energy: 2.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 343
Temperature: 1.285714
Total energy: -910.602603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.602603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.091682 (E_RNA)
where:
Base-Base interactions energy: -657.854
where: short stacking energy: -257.168
Base-Backbone interact. energy: -1.691
local terms energy: -257.546394
where:
bonds (distance) C4'-P energy: -30.552
bonds (distance) P-C4' energy: -59.554
flat angles C4'-P-C4' energy: -63.820
flat angles P-C4'-P energy: -36.535
tors. eta vs tors. theta energy: -67.086
Dist. restrs. and SS energy: 6.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -749.460895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.460895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.564644 (E_RNA)
where:
Base-Base interactions energy: -539.517
where: short stacking energy: -216.074
Base-Backbone interact. energy: 1.287
local terms energy: -239.334148
where:
bonds (distance) C4'-P energy: -44.929
bonds (distance) P-C4' energy: -60.076
flat angles C4'-P-C4' energy: -57.035
flat angles P-C4'-P energy: -26.610
tors. eta vs tors. theta energy: -50.684
Dist. restrs. and SS energy: 28.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -1280.847359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.847359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.521004 (E_RNA)
where:
Base-Base interactions energy: -910.481
where: short stacking energy: -377.835
Base-Backbone interact. energy: -1.213
local terms energy: -371.164826
where:
bonds (distance) C4'-P energy: -62.802
bonds (distance) P-C4' energy: -69.391
flat angles C4'-P-C4' energy: -79.970
flat angles P-C4'-P energy: -49.106
tors. eta vs tors. theta energy: -109.896
Dist. restrs. and SS energy: 1.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 344
Temperature: 0.964286
Total energy: -1187.548133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.548133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.689579 (E_RNA)
where:
Base-Base interactions energy: -811.977
where: short stacking energy: -343.915
Base-Backbone interact. energy: -0.124
local terms energy: -376.588217
where:
bonds (distance) C4'-P energy: -72.646
bonds (distance) P-C4' energy: -59.834
flat angles C4'-P-C4' energy: -81.733
flat angles P-C4'-P energy: -60.480
tors. eta vs tors. theta energy: -101.895
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: 3, replica: 4
=====================================
Write number: 344
Temperature: 1.028571
Total energy: -1152.771466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.771466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.416192 (E_RNA)
where:
Base-Base interactions energy: -817.135
where: short stacking energy: -328.664
Base-Backbone interact. energy: -0.420
local terms energy: -336.861016
where:
bonds (distance) C4'-P energy: -63.895
bonds (distance) P-C4' energy: -64.578
flat angles C4'-P-C4' energy: -74.423
flat angles P-C4'-P energy: -44.108
tors. eta vs tors. theta energy: -89.857
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: 4, replica: 3
=====================================
Write number: 344
Temperature: 1.092857
Total energy: -1101.391385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.391385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.097497 (E_RNA)
where:
Base-Base interactions energy: -782.988
where: short stacking energy: -329.327
Base-Backbone interact. energy: -0.551
local terms energy: -320.558087
where:
bonds (distance) C4'-P energy: -50.435
bonds (distance) P-C4' energy: -63.154
flat angles C4'-P-C4' energy: -68.797
flat angles P-C4'-P energy: -47.869
tors. eta vs tors. theta energy: -90.303
Dist. restrs. and SS energy: 2.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 344
Temperature: 1.157143
Total energy: -1043.849832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.849832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.387090 (E_RNA)
where:
Base-Base interactions energy: -739.584
where: short stacking energy: -306.434
Base-Backbone interact. energy: 4.649
local terms energy: -312.289992
where:
bonds (distance) C4'-P energy: -59.866
bonds (distance) P-C4' energy: -55.487
flat angles C4'-P-C4' energy: -73.689
flat angles P-C4'-P energy: -43.469
tors. eta vs tors. theta energy: -79.779
Dist. restrs. and SS energy: 2.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 344
Temperature: 1.221429
Total energy: -1040.863282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.863282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.987340 (E_RNA)
where:
Base-Base interactions energy: -750.726
where: short stacking energy: -304.513
Base-Backbone interact. energy: -0.659
local terms energy: -292.602969
where:
bonds (distance) C4'-P energy: -49.963
bonds (distance) P-C4' energy: -55.255
flat angles C4'-P-C4' energy: -61.434
flat angles P-C4'-P energy: -51.002
tors. eta vs tors. theta energy: -74.949
Dist. restrs. and SS energy: 3.124 (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: 2
=====================================
Write number: 344
Temperature: 1.285714
Total energy: -918.617327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -918.617327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -926.184749 (E_RNA)
where:
Base-Base interactions energy: -651.794
where: short stacking energy: -266.356
Base-Backbone interact. energy: -0.391
local terms energy: -273.999626
where:
bonds (distance) C4'-P energy: -58.651
bonds (distance) P-C4' energy: -38.902
flat angles C4'-P-C4' energy: -68.798
flat angles P-C4'-P energy: -39.741
tors. eta vs tors. theta energy: -67.909
Dist. restrs. and SS energy: 7.567 (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: 8
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -778.415384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.415384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -796.306762 (E_RNA)
where:
Base-Base interactions energy: -548.345
where: short stacking energy: -232.220
Base-Backbone interact. energy: -1.422
local terms energy: -246.538942
where:
bonds (distance) C4'-P energy: -56.401
bonds (distance) P-C4' energy: -56.307
flat angles C4'-P-C4' energy: -59.472
flat angles P-C4'-P energy: -21.179
tors. eta vs tors. theta energy: -53.180
Dist. restrs. and SS energy: 17.891 (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: 345
Temperature: 0.900000
Total energy: -1270.400573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.400573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.435208 (E_RNA)
where:
Base-Base interactions energy: -899.029
where: short stacking energy: -386.758
Base-Backbone interact. energy: -1.593
local terms energy: -371.813713
where:
bonds (distance) C4'-P energy: -58.002
bonds (distance) P-C4' energy: -66.029
flat angles C4'-P-C4' energy: -77.041
flat angles P-C4'-P energy: -62.628
tors. eta vs tors. theta energy: -108.114
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: 2, replica: 1
=====================================
Write number: 345
Temperature: 0.964286
Total energy: -1188.971022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.971022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.512659 (E_RNA)
where:
Base-Base interactions energy: -833.112
where: short stacking energy: -357.258
Base-Backbone interact. energy: -0.061
local terms energy: -357.339300
where:
bonds (distance) C4'-P energy: -57.954
bonds (distance) P-C4' energy: -72.659
flat angles C4'-P-C4' energy: -69.595
flat angles P-C4'-P energy: -53.094
tors. eta vs tors. theta energy: -104.036
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 345
Temperature: 1.028571
Total energy: -1159.641947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.641947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.341840 (E_RNA)
where:
Base-Base interactions energy: -825.685
where: short stacking energy: -340.024
Base-Backbone interact. energy: -2.535
local terms energy: -333.121644
where:
bonds (distance) C4'-P energy: -64.471
bonds (distance) P-C4' energy: -59.343
flat angles C4'-P-C4' energy: -74.601
flat angles P-C4'-P energy: -45.846
tors. eta vs tors. theta energy: -88.861
Dist. restrs. and SS energy: 1.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 345
Temperature: 1.092857
Total energy: -1099.382185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.382185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.602271 (E_RNA)
where:
Base-Base interactions energy: -755.222
where: short stacking energy: -304.101
Base-Backbone interact. energy: -0.544
local terms energy: -345.836229
where:
bonds (distance) C4'-P energy: -62.818
bonds (distance) P-C4' energy: -67.140
flat angles C4'-P-C4' energy: -80.397
flat angles P-C4'-P energy: -45.019
tors. eta vs tors. theta energy: -90.462
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: 5, replica: 6
=====================================
Write number: 345
Temperature: 1.157143
Total energy: -1051.985121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.985121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.690133 (E_RNA)
where:
Base-Base interactions energy: -760.327
where: short stacking energy: -295.453
Base-Backbone interact. energy: 3.228
local terms energy: -298.591312
where:
bonds (distance) C4'-P energy: -49.839
bonds (distance) P-C4' energy: -59.307
flat angles C4'-P-C4' energy: -65.626
flat angles P-C4'-P energy: -43.711
tors. eta vs tors. theta energy: -80.108
Dist. restrs. and SS energy: 3.705 (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: 5
=====================================
Write number: 345
Temperature: 1.221429
Total energy: -1047.793851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.793851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.481542 (E_RNA)
where:
Base-Base interactions energy: -758.322
where: short stacking energy: -307.796
Base-Backbone interact. energy: -0.881
local terms energy: -291.279371
where:
bonds (distance) C4'-P energy: -49.141
bonds (distance) P-C4' energy: -50.954
flat angles C4'-P-C4' energy: -73.486
flat angles P-C4'-P energy: -37.313
tors. eta vs tors. theta energy: -80.385
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: 7, replica: 2
=====================================
Write number: 345
Temperature: 1.285714
Total energy: -877.756501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.756501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.094959 (E_RNA)
where:
Base-Base interactions energy: -608.520
where: short stacking energy: -247.250
Base-Backbone interact. energy: -1.250
local terms energy: -276.325318
where:
bonds (distance) C4'-P energy: -56.162
bonds (distance) P-C4' energy: -47.106
flat angles C4'-P-C4' energy: -57.024
flat angles P-C4'-P energy: -39.885
tors. eta vs tors. theta energy: -76.149
Dist. restrs. and SS energy: 8.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -771.131823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.131823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.691537 (E_RNA)
where:
Base-Base interactions energy: -549.459
where: short stacking energy: -221.884
Base-Backbone interact. energy: -0.594
local terms energy: -241.639283
where:
bonds (distance) C4'-P energy: -54.889
bonds (distance) P-C4' energy: -58.972
flat angles C4'-P-C4' energy: -52.811
flat angles P-C4'-P energy: -27.896
tors. eta vs tors. theta energy: -47.071
Dist. restrs. and SS energy: 20.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -1275.058602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.058602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.766517 (E_RNA)
where:
Base-Base interactions energy: -898.935
where: short stacking energy: -375.061
Base-Backbone interact. energy: 1.103
local terms energy: -378.943888
where:
bonds (distance) C4'-P energy: -63.011
bonds (distance) P-C4' energy: -70.386
flat angles C4'-P-C4' energy: -84.345
flat angles P-C4'-P energy: -48.235
tors. eta vs tors. theta energy: -112.967
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 346
Temperature: 0.964286
Total energy: -1157.593131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.593131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.355992 (E_RNA)
where:
Base-Base interactions energy: -812.271
where: short stacking energy: -344.950
Base-Backbone interact. energy: -2.026
local terms energy: -344.058588
where:
bonds (distance) C4'-P energy: -58.008
bonds (distance) P-C4' energy: -70.529
flat angles C4'-P-C4' energy: -75.536
flat angles P-C4'-P energy: -44.690
tors. eta vs tors. theta energy: -95.296
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: 3, replica: 4
=====================================
Write number: 346
Temperature: 1.028571
Total energy: -1166.745714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.745714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.546299 (E_RNA)
where:
Base-Base interactions energy: -836.805
where: short stacking energy: -340.588
Base-Backbone interact. energy: 0.943
local terms energy: -332.683665
where:
bonds (distance) C4'-P energy: -58.994
bonds (distance) P-C4' energy: -61.124
flat angles C4'-P-C4' energy: -73.307
flat angles P-C4'-P energy: -50.142
tors. eta vs tors. theta energy: -89.117
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: 4, replica: 3
=====================================
Write number: 346
Temperature: 1.092857
Total energy: -1094.131925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.131925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.511628 (E_RNA)
where:
Base-Base interactions energy: -771.661
where: short stacking energy: -315.480
Base-Backbone interact. energy: 4.544
local terms energy: -328.394229
where:
bonds (distance) C4'-P energy: -56.680
bonds (distance) P-C4' energy: -53.464
flat angles C4'-P-C4' energy: -76.053
flat angles P-C4'-P energy: -47.677
tors. eta vs tors. theta energy: -94.520
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: 6
=====================================
Write number: 346
Temperature: 1.157143
Total energy: -1067.461245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.461245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.980563 (E_RNA)
where:
Base-Base interactions energy: -763.550
where: short stacking energy: -320.456
Base-Backbone interact. energy: -3.006
local terms energy: -302.424916
where:
bonds (distance) C4'-P energy: -51.356
bonds (distance) P-C4' energy: -54.554
flat angles C4'-P-C4' energy: -68.202
flat angles P-C4'-P energy: -49.670
tors. eta vs tors. theta energy: -78.643
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: 5
=====================================
Write number: 346
Temperature: 1.221429
Total energy: -1008.644963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.644963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.499290 (E_RNA)
where:
Base-Base interactions energy: -710.876
where: short stacking energy: -287.679
Base-Backbone interact. energy: 0.557
local terms energy: -303.180700
where:
bonds (distance) C4'-P energy: -56.275
bonds (distance) P-C4' energy: -54.478
flat angles C4'-P-C4' energy: -65.343
flat angles P-C4'-P energy: -42.812
tors. eta vs tors. theta energy: -84.272
Dist. restrs. and SS energy: 4.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 346
Temperature: 1.285714
Total energy: -810.720206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.720206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.149433 (E_RNA)
where:
Base-Base interactions energy: -568.584
where: short stacking energy: -246.511
Base-Backbone interact. energy: -1.440
local terms energy: -257.125861
where:
bonds (distance) C4'-P energy: -56.616
bonds (distance) P-C4' energy: -45.701
flat angles C4'-P-C4' energy: -65.345
flat angles P-C4'-P energy: -29.833
tors. eta vs tors. theta energy: -59.630
Dist. restrs. and SS energy: 16.429 (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: 346
Temperature: 1.350000
Total energy: -869.441813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -869.441813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -878.139470 (E_RNA)
where:
Base-Base interactions energy: -606.997
where: short stacking energy: -260.108
Base-Backbone interact. energy: -1.501
local terms energy: -269.641225
where:
bonds (distance) C4'-P energy: -61.301
bonds (distance) P-C4' energy: -53.296
flat angles C4'-P-C4' energy: -51.802
flat angles P-C4'-P energy: -30.340
tors. eta vs tors. theta energy: -72.903
Dist. restrs. and SS energy: 8.698 (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: 7
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -1284.876733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1284.876733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.618053 (E_RNA)
where:
Base-Base interactions energy: -911.062
where: short stacking energy: -392.099
Base-Backbone interact. energy: -1.796
local terms energy: -373.760180
where:
bonds (distance) C4'-P energy: -69.910
bonds (distance) P-C4' energy: -60.097
flat angles C4'-P-C4' energy: -80.763
flat angles P-C4'-P energy: -52.431
tors. eta vs tors. theta energy: -110.559
Dist. restrs. and SS energy: 1.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 347
Temperature: 0.964286
Total energy: -1170.546601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.546601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.911831 (E_RNA)
where:
Base-Base interactions energy: -821.155
where: short stacking energy: -351.342
Base-Backbone interact. energy: -0.386
local terms energy: -350.369895
where:
bonds (distance) C4'-P energy: -61.242
bonds (distance) P-C4' energy: -68.170
flat angles C4'-P-C4' energy: -70.564
flat angles P-C4'-P energy: -49.117
tors. eta vs tors. theta energy: -101.277
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: 4
=====================================
Write number: 347
Temperature: 1.028571
Total energy: -1134.054927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.054927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.102380 (E_RNA)
where:
Base-Base interactions energy: -811.242
where: short stacking energy: -323.121
Base-Backbone interact. energy: -0.683
local terms energy: -324.177735
where:
bonds (distance) C4'-P energy: -58.382
bonds (distance) P-C4' energy: -62.755
flat angles C4'-P-C4' energy: -70.993
flat angles P-C4'-P energy: -37.449
tors. eta vs tors. theta energy: -94.599
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: 4, replica: 3
=====================================
Write number: 347
Temperature: 1.092857
Total energy: -1101.618784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.618784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.866661 (E_RNA)
where:
Base-Base interactions energy: -781.734
where: short stacking energy: -317.428
Base-Backbone interact. energy: -0.583
local terms energy: -322.549568
where:
bonds (distance) C4'-P energy: -60.065
bonds (distance) P-C4' energy: -67.425
flat angles C4'-P-C4' energy: -71.070
flat angles P-C4'-P energy: -39.445
tors. eta vs tors. theta energy: -84.544
Dist. restrs. and SS energy: 3.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 347
Temperature: 1.157143
Total energy: -1059.545932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.545932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.416941 (E_RNA)
where:
Base-Base interactions energy: -735.745
where: short stacking energy: -313.276
Base-Backbone interact. energy: -2.904
local terms energy: -323.767505
where:
bonds (distance) C4'-P energy: -61.662
bonds (distance) P-C4' energy: -55.988
flat angles C4'-P-C4' energy: -70.118
flat angles P-C4'-P energy: -47.009
tors. eta vs tors. theta energy: -88.991
Dist. restrs. and SS energy: 2.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 347
Temperature: 1.221429
Total energy: -1025.992869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.992869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1029.929922 (E_RNA)
where:
Base-Base interactions energy: -731.275
where: short stacking energy: -285.122
Base-Backbone interact. energy: -1.671
local terms energy: -296.983683
where:
bonds (distance) C4'-P energy: -54.476
bonds (distance) P-C4' energy: -58.054
flat angles C4'-P-C4' energy: -66.258
flat angles P-C4'-P energy: -43.225
tors. eta vs tors. theta energy: -74.972
Dist. restrs. and SS energy: 3.937 (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: 8
=====================================
Write number: 347
Temperature: 1.285714
Total energy: -817.581292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.581292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.852139 (E_RNA)
where:
Base-Base interactions energy: -571.361
where: short stacking energy: -209.681
Base-Backbone interact. energy: 3.987
local terms energy: -264.478863
where:
bonds (distance) C4'-P energy: -53.867
bonds (distance) P-C4' energy: -63.813
flat angles C4'-P-C4' energy: -51.986
flat angles P-C4'-P energy: -37.367
tors. eta vs tors. theta energy: -57.445
Dist. restrs. and SS energy: 14.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -865.312074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -865.312074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.801794 (E_RNA)
where:
Base-Base interactions energy: -611.490
where: short stacking energy: -264.145
Base-Backbone interact. energy: -1.258
local terms energy: -267.054594
where:
bonds (distance) C4'-P energy: -48.227
bonds (distance) P-C4' energy: -51.696
flat angles C4'-P-C4' energy: -58.533
flat angles P-C4'-P energy: -30.595
tors. eta vs tors. theta energy: -78.002
Dist. restrs. and SS energy: 14.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -1256.059571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.059571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.031704 (E_RNA)
where:
Base-Base interactions energy: -884.097
where: short stacking energy: -370.287
Base-Backbone interact. energy: -0.628
local terms energy: -373.306918
where:
bonds (distance) C4'-P energy: -63.949
bonds (distance) P-C4' energy: -69.754
flat angles C4'-P-C4' energy: -75.540
flat angles P-C4'-P energy: -56.785
tors. eta vs tors. theta energy: -107.280
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: 2, replica: 1
=====================================
Write number: 348
Temperature: 0.964286
Total energy: -1193.224619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.224619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.535442 (E_RNA)
where:
Base-Base interactions energy: -824.812
where: short stacking energy: -356.466
Base-Backbone interact. energy: -0.047
local terms energy: -370.676380
where:
bonds (distance) C4'-P energy: -69.926
bonds (distance) P-C4' energy: -71.898
flat angles C4'-P-C4' energy: -77.064
flat angles P-C4'-P energy: -47.359
tors. eta vs tors. theta energy: -104.430
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: 3, replica: 4
=====================================
Write number: 348
Temperature: 1.028571
Total energy: -1158.494529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.494529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.931469 (E_RNA)
where:
Base-Base interactions energy: -815.412
where: short stacking energy: -319.264
Base-Backbone interact. energy: -0.831
local terms energy: -343.688309
where:
bonds (distance) C4'-P energy: -60.196
bonds (distance) P-C4' energy: -67.178
flat angles C4'-P-C4' energy: -79.154
flat angles P-C4'-P energy: -43.377
tors. eta vs tors. theta energy: -93.784
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: 4, replica: 3
=====================================
Write number: 348
Temperature: 1.092857
Total energy: -1102.473139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.473139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.052132 (E_RNA)
where:
Base-Base interactions energy: -789.737
where: short stacking energy: -319.200
Base-Backbone interact. energy: -0.744
local terms energy: -313.571271
where:
bonds (distance) C4'-P energy: -49.681
bonds (distance) P-C4' energy: -69.733
flat angles C4'-P-C4' energy: -62.417
flat angles P-C4'-P energy: -41.931
tors. eta vs tors. theta energy: -89.809
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: 5, replica: 6
=====================================
Write number: 348
Temperature: 1.157143
Total energy: -1047.112727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.112727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.913847 (E_RNA)
where:
Base-Base interactions energy: -751.188
where: short stacking energy: -299.606
Base-Backbone interact. energy: 8.011
local terms energy: -305.737041
where:
bonds (distance) C4'-P energy: -60.490
bonds (distance) P-C4' energy: -56.283
flat angles C4'-P-C4' energy: -75.002
flat angles P-C4'-P energy: -40.029
tors. eta vs tors. theta energy: -73.934
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: 5
=====================================
Write number: 348
Temperature: 1.221429
Total energy: -1058.724556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.724556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.506594 (E_RNA)
where:
Base-Base interactions energy: -770.079
where: short stacking energy: -314.863
Base-Backbone interact. energy: 3.342
local terms energy: -293.769917
where:
bonds (distance) C4'-P energy: -46.637
bonds (distance) P-C4' energy: -53.028
flat angles C4'-P-C4' energy: -64.922
flat angles P-C4'-P energy: -49.445
tors. eta vs tors. theta energy: -79.737
Dist. restrs. and SS energy: 1.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 348
Temperature: 1.285714
Total energy: -873.239931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.239931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.795359 (E_RNA)
where:
Base-Base interactions energy: -599.622
where: short stacking energy: -237.601
Base-Backbone interact. energy: 5.409
local terms energy: -289.582700
where:
bonds (distance) C4'-P energy: -59.627
bonds (distance) P-C4' energy: -70.240
flat angles C4'-P-C4' energy: -62.175
flat angles P-C4'-P energy: -29.990
tors. eta vs tors. theta energy: -67.550
Dist. restrs. and SS energy: 10.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -784.351342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -784.351342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.231776 (E_RNA)
where:
Base-Base interactions energy: -573.209
where: short stacking energy: -220.471
Base-Backbone interact. energy: -0.428
local terms energy: -223.594370
where:
bonds (distance) C4'-P energy: -49.003
bonds (distance) P-C4' energy: -48.861
flat angles C4'-P-C4' energy: -49.796
flat angles P-C4'-P energy: -24.043
tors. eta vs tors. theta energy: -51.892
Dist. restrs. and SS energy: 12.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -1270.110492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.110492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.921518 (E_RNA)
where:
Base-Base interactions energy: -899.539
where: short stacking energy: -381.767
Base-Backbone interact. energy: -0.904
local terms energy: -371.478326
where:
bonds (distance) C4'-P energy: -58.551
bonds (distance) P-C4' energy: -65.791
flat angles C4'-P-C4' energy: -76.494
flat angles P-C4'-P energy: -54.984
tors. eta vs tors. theta energy: -115.658
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 349
Temperature: 0.964286
Total energy: -1198.415411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.415411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.656622 (E_RNA)
where:
Base-Base interactions energy: -838.129
where: short stacking energy: -363.681
Base-Backbone interact. energy: -1.529
local terms energy: -359.998442
where:
bonds (distance) C4'-P energy: -60.232
bonds (distance) P-C4' energy: -59.956
flat angles C4'-P-C4' energy: -78.730
flat angles P-C4'-P energy: -51.950
tors. eta vs tors. theta energy: -109.131
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: 3, replica: 4
=====================================
Write number: 349
Temperature: 1.028571
Total energy: -1160.497613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.497613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.018250 (E_RNA)
where:
Base-Base interactions energy: -796.690
where: short stacking energy: -324.853
Base-Backbone interact. energy: -0.705
local terms energy: -364.623080
where:
bonds (distance) C4'-P energy: -67.696
bonds (distance) P-C4' energy: -69.621
flat angles C4'-P-C4' energy: -77.062
flat angles P-C4'-P energy: -59.762
tors. eta vs tors. theta energy: -90.481
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: 4, replica: 3
=====================================
Write number: 349
Temperature: 1.092857
Total energy: -1094.246707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.246707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.094587 (E_RNA)
where:
Base-Base interactions energy: -774.757
where: short stacking energy: -322.009
Base-Backbone interact. energy: -2.357
local terms energy: -318.980279
where:
bonds (distance) C4'-P energy: -55.957
bonds (distance) P-C4' energy: -67.493
flat angles C4'-P-C4' energy: -65.589
flat angles P-C4'-P energy: -41.374
tors. eta vs tors. theta energy: -88.569
Dist. restrs. and SS energy: 1.848 (S_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: 1.157143
Total energy: -1058.513495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.513495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.847407 (E_RNA)
where:
Base-Base interactions energy: -751.941
where: short stacking energy: -321.807
Base-Backbone interact. energy: -0.946
local terms energy: -306.960522
where:
bonds (distance) C4'-P energy: -47.288
bonds (distance) P-C4' energy: -59.577
flat angles C4'-P-C4' energy: -66.291
flat angles P-C4'-P energy: -51.240
tors. eta vs tors. theta energy: -82.564
Dist. restrs. and SS energy: 1.334 (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: 5
=====================================
Write number: 349
Temperature: 1.221429
Total energy: -1063.430111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.430111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.822853 (E_RNA)
where:
Base-Base interactions energy: -777.284
where: short stacking energy: -318.010
Base-Backbone interact. energy: 0.603
local terms energy: -290.141102
where:
bonds (distance) C4'-P energy: -54.382
bonds (distance) P-C4' energy: -49.379
flat angles C4'-P-C4' energy: -63.184
flat angles P-C4'-P energy: -42.028
tors. eta vs tors. theta energy: -81.168
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: 7, replica: 2
=====================================
Write number: 349
Temperature: 1.285714
Total energy: -899.076241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.076241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.570760 (E_RNA)
where:
Base-Base interactions energy: -654.535
where: short stacking energy: -252.741
Base-Backbone interact. energy: 3.613
local terms energy: -255.648620
where:
bonds (distance) C4'-P energy: -46.550
bonds (distance) P-C4' energy: -53.174
flat angles C4'-P-C4' energy: -60.350
flat angles P-C4'-P energy: -30.001
tors. eta vs tors. theta energy: -65.574
Dist. restrs. and SS energy: 7.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -775.531190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.531190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.920094 (E_RNA)
where:
Base-Base interactions energy: -548.646
where: short stacking energy: -226.896
Base-Backbone interact. energy: -2.694
local terms energy: -238.580303
where:
bonds (distance) C4'-P energy: -41.505
bonds (distance) P-C4' energy: -46.991
flat angles C4'-P-C4' energy: -58.922
flat angles P-C4'-P energy: -36.440
tors. eta vs tors. theta energy: -54.722
Dist. restrs. and SS energy: 14.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -1277.019196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.019196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.318718 (E_RNA)
where:
Base-Base interactions energy: -901.454
where: short stacking energy: -392.997
Base-Backbone interact. energy: -0.560
local terms energy: -376.305022
where:
bonds (distance) C4'-P energy: -66.805
bonds (distance) P-C4' energy: -68.565
flat angles C4'-P-C4' energy: -77.376
flat angles P-C4'-P energy: -53.887
tors. eta vs tors. theta energy: -109.672
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: 2, replica: 1
=====================================
Write number: 350
Temperature: 0.964286
Total energy: -1195.318236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.318236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.601835 (E_RNA)
where:
Base-Base interactions energy: -840.084
where: short stacking energy: -360.423
Base-Backbone interact. energy: -1.639
local terms energy: -353.879252
where:
bonds (distance) C4'-P energy: -60.559
bonds (distance) P-C4' energy: -64.409
flat angles C4'-P-C4' energy: -72.892
flat angles P-C4'-P energy: -50.849
tors. eta vs tors. theta energy: -105.170
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 350
Temperature: 1.028571
Total energy: -1161.552895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.552895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.874397 (E_RNA)
where:
Base-Base interactions energy: -819.550
where: short stacking energy: -333.261
Base-Backbone interact. energy: -0.525
local terms energy: -342.799363
where:
bonds (distance) C4'-P energy: -46.993
bonds (distance) P-C4' energy: -67.638
flat angles C4'-P-C4' energy: -78.633
flat angles P-C4'-P energy: -55.859
tors. eta vs tors. theta energy: -93.677
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: 3
=====================================
Write number: 350
Temperature: 1.092857
Total energy: -1103.527543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.527543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.638633 (E_RNA)
where:
Base-Base interactions energy: -780.193
where: short stacking energy: -325.093
Base-Backbone interact. energy: -0.746
local terms energy: -324.699940
where:
bonds (distance) C4'-P energy: -60.912
bonds (distance) P-C4' energy: -57.149
flat angles C4'-P-C4' energy: -74.103
flat angles P-C4'-P energy: -43.784
tors. eta vs tors. theta energy: -88.753
Dist. restrs. and SS energy: 2.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 350
Temperature: 1.157143
Total energy: -1069.354511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.354511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.685845 (E_RNA)
where:
Base-Base interactions energy: -736.098
where: short stacking energy: -302.814
Base-Backbone interact. energy: 1.353
local terms energy: -338.940991
where:
bonds (distance) C4'-P energy: -52.063
bonds (distance) P-C4' energy: -69.501
flat angles C4'-P-C4' energy: -71.714
flat angles P-C4'-P energy: -58.857
tors. eta vs tors. theta energy: -86.806
Dist. restrs. and SS energy: 4.331 (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: 6
=====================================
Write number: 350
Temperature: 1.221429
Total energy: -1023.326741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.326741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.993955 (E_RNA)
where:
Base-Base interactions energy: -744.517
where: short stacking energy: -301.001
Base-Backbone interact. energy: 3.094
local terms energy: -282.571006
where:
bonds (distance) C4'-P energy: -43.452
bonds (distance) P-C4' energy: -51.252
flat angles C4'-P-C4' energy: -60.293
flat angles P-C4'-P energy: -46.878
tors. eta vs tors. theta energy: -80.696
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: 2
=====================================
Write number: 350
Temperature: 1.285714
Total energy: -901.719667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -901.719667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.573172 (E_RNA)
where:
Base-Base interactions energy: -621.281
where: short stacking energy: -253.996
Base-Backbone interact. energy: 0.463
local terms energy: -288.754554
where:
bonds (distance) C4'-P energy: -55.049
bonds (distance) P-C4' energy: -56.553
flat angles C4'-P-C4' energy: -63.247
flat angles P-C4'-P energy: -40.291
tors. eta vs tors. theta energy: -73.614
Dist. restrs. and SS energy: 7.854 (S_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: 350
Temperature: 1.350000
Total energy: -768.356367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.356367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.840001 (E_RNA)
where:
Base-Base interactions energy: -543.213
where: short stacking energy: -210.708
Base-Backbone interact. energy: -1.421
local terms energy: -240.206200
where:
bonds (distance) C4'-P energy: -50.591
bonds (distance) P-C4' energy: -50.504
flat angles C4'-P-C4' energy: -54.376
flat angles P-C4'-P energy: -38.118
tors. eta vs tors. theta energy: -46.617
Dist. restrs. and SS energy: 16.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -1268.827936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.827936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.680873 (E_RNA)
where:
Base-Base interactions energy: -892.507
where: short stacking energy: -381.370
Base-Backbone interact. energy: -0.969
local terms energy: -377.204583
where:
bonds (distance) C4'-P energy: -61.990
bonds (distance) P-C4' energy: -76.524
flat angles C4'-P-C4' energy: -76.379
flat angles P-C4'-P energy: -53.540
tors. eta vs tors. theta energy: -108.773
Dist. restrs. and SS energy: 1.853 (S_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: 351
Temperature: 0.964286
Total energy: -1196.212668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.212668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.694509 (E_RNA)
where:
Base-Base interactions energy: -835.275
where: short stacking energy: -341.042
Base-Backbone interact. energy: -1.142
local terms energy: -362.276860
where:
bonds (distance) C4'-P energy: -66.634
bonds (distance) P-C4' energy: -69.130
flat angles C4'-P-C4' energy: -79.116
flat angles P-C4'-P energy: -49.218
tors. eta vs tors. theta energy: -98.179
Dist. restrs. and SS energy: 2.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 351
Temperature: 1.028571
Total energy: -1163.799552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.799552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.639904 (E_RNA)
where:
Base-Base interactions energy: -828.275
where: short stacking energy: -362.866
Base-Backbone interact. energy: -1.121
local terms energy: -337.220580
where:
bonds (distance) C4'-P energy: -59.240
bonds (distance) P-C4' energy: -53.732
flat angles C4'-P-C4' energy: -74.398
flat angles P-C4'-P energy: -50.591
tors. eta vs tors. theta energy: -99.259
Dist. restrs. and SS energy: 1.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 351
Temperature: 1.092857
Total energy: -1106.757668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.757668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.149615 (E_RNA)
where:
Base-Base interactions energy: -794.586
where: short stacking energy: -334.608
Base-Backbone interact. energy: 1.014
local terms energy: -315.578379
where:
bonds (distance) C4'-P energy: -61.328
bonds (distance) P-C4' energy: -52.561
flat angles C4'-P-C4' energy: -63.148
flat angles P-C4'-P energy: -48.037
tors. eta vs tors. theta energy: -90.505
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: 5, replica: 5
=====================================
Write number: 351
Temperature: 1.157143
Total energy: -1096.692207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.692207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.716745 (E_RNA)
where:
Base-Base interactions energy: -779.842
where: short stacking energy: -321.509
Base-Backbone interact. energy: -0.811
local terms energy: -320.063887
where:
bonds (distance) C4'-P energy: -57.148
bonds (distance) P-C4' energy: -56.224
flat angles C4'-P-C4' energy: -72.486
flat angles P-C4'-P energy: -42.961
tors. eta vs tors. theta energy: -91.245
Dist. restrs. and SS energy: 4.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 351
Temperature: 1.221429
Total energy: -1047.207972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.207972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.481840 (E_RNA)
where:
Base-Base interactions energy: -735.666
where: short stacking energy: -302.609
Base-Backbone interact. energy: -2.357
local terms energy: -311.458367
where:
bonds (distance) C4'-P energy: -50.881
bonds (distance) P-C4' energy: -69.208
flat angles C4'-P-C4' energy: -70.157
flat angles P-C4'-P energy: -37.748
tors. eta vs tors. theta energy: -83.465
Dist. restrs. and SS energy: 2.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 351
Temperature: 1.285714
Total energy: -922.556158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -922.556158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.635413 (E_RNA)
where:
Base-Base interactions energy: -675.878
where: short stacking energy: -284.489
Base-Backbone interact. energy: -0.403
local terms energy: -252.354276
where:
bonds (distance) C4'-P energy: -45.951
bonds (distance) P-C4' energy: -48.176
flat angles C4'-P-C4' energy: -54.303
flat angles P-C4'-P energy: -29.198
tors. eta vs tors. theta energy: -74.726
Dist. restrs. and SS energy: 6.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -810.417650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.417650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.253442 (E_RNA)
where:
Base-Base interactions energy: -586.486
where: short stacking energy: -223.264
Base-Backbone interact. energy: -0.180
local terms energy: -237.587731
where:
bonds (distance) C4'-P energy: -44.065
bonds (distance) P-C4' energy: -42.878
flat angles C4'-P-C4' energy: -62.976
flat angles P-C4'-P energy: -37.101
tors. eta vs tors. theta energy: -50.567
Dist. restrs. and SS energy: 13.836 (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: 7
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -1258.501423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.501423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.098321 (E_RNA)
where:
Base-Base interactions energy: -878.900
where: short stacking energy: -377.647
Base-Backbone interact. energy: 0.056
local terms energy: -381.254434
where:
bonds (distance) C4'-P energy: -68.476
bonds (distance) P-C4' energy: -70.879
flat angles C4'-P-C4' energy: -76.361
flat angles P-C4'-P energy: -56.270
tors. eta vs tors. theta energy: -109.269
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: 2, replica: 4
=====================================
Write number: 352
Temperature: 0.964286
Total energy: -1194.994578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.994578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.188836 (E_RNA)
where:
Base-Base interactions energy: -848.342
where: short stacking energy: -349.201
Base-Backbone interact. energy: 1.649
local terms energy: -350.495340
where:
bonds (distance) C4'-P energy: -71.578
bonds (distance) P-C4' energy: -61.213
flat angles C4'-P-C4' energy: -69.281
flat angles P-C4'-P energy: -50.664
tors. eta vs tors. theta energy: -97.759
Dist. restrs. and SS energy: 2.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 352
Temperature: 1.028571
Total energy: -1135.926974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.926974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.760697 (E_RNA)
where:
Base-Base interactions energy: -804.344
where: short stacking energy: -346.356
Base-Backbone interact. energy: -1.341
local terms energy: -332.074949
where:
bonds (distance) C4'-P energy: -52.559
bonds (distance) P-C4' energy: -67.506
flat angles C4'-P-C4' energy: -73.340
flat angles P-C4'-P energy: -40.413
tors. eta vs tors. theta energy: -98.256
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: 4, replica: 3
=====================================
Write number: 352
Temperature: 1.092857
Total energy: -1080.982097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.982097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.055823 (E_RNA)
where:
Base-Base interactions energy: -762.548
where: short stacking energy: -310.757
Base-Backbone interact. energy: 0.106
local terms energy: -320.613699
where:
bonds (distance) C4'-P energy: -59.968
bonds (distance) P-C4' energy: -63.440
flat angles C4'-P-C4' energy: -61.541
flat angles P-C4'-P energy: -56.340
tors. eta vs tors. theta energy: -79.325
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 352
Temperature: 1.157143
Total energy: -1076.614085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.614085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.881420 (E_RNA)
where:
Base-Base interactions energy: -753.855
where: short stacking energy: -316.567
Base-Backbone interact. energy: -0.571
local terms energy: -324.455538
where:
bonds (distance) C4'-P energy: -50.753
bonds (distance) P-C4' energy: -62.694
flat angles C4'-P-C4' energy: -65.416
flat angles P-C4'-P energy: -51.657
tors. eta vs tors. theta energy: -93.936
Dist. restrs. and SS energy: 2.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 352
Temperature: 1.221429
Total energy: -1025.045253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.045253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.411131 (E_RNA)
where:
Base-Base interactions energy: -722.189
where: short stacking energy: -290.964
Base-Backbone interact. energy: -0.606
local terms energy: -304.616385
where:
bonds (distance) C4'-P energy: -57.863
bonds (distance) P-C4' energy: -58.885
flat angles C4'-P-C4' energy: -62.477
flat angles P-C4'-P energy: -46.370
tors. eta vs tors. theta energy: -79.021
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 352
Temperature: 1.285714
Total energy: -858.406653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.406653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.551384 (E_RNA)
where:
Base-Base interactions energy: -609.438
where: short stacking energy: -236.782
Base-Backbone interact. energy: -1.377
local terms energy: -258.736417
where:
bonds (distance) C4'-P energy: -50.086
bonds (distance) P-C4' energy: -52.998
flat angles C4'-P-C4' energy: -55.044
flat angles P-C4'-P energy: -34.609
tors. eta vs tors. theta energy: -66.000
Dist. restrs. and SS energy: 11.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -773.228131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -773.228131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -800.383699 (E_RNA)
where:
Base-Base interactions energy: -543.905
where: short stacking energy: -227.262
Base-Backbone interact. energy: -2.644
local terms energy: -253.835454
where:
bonds (distance) C4'-P energy: -57.379
bonds (distance) P-C4' energy: -51.032
flat angles C4'-P-C4' energy: -54.633
flat angles P-C4'-P energy: -41.440
tors. eta vs tors. theta energy: -49.352
Dist. restrs. and SS energy: 27.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -1266.491696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.491696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.809928 (E_RNA)
where:
Base-Base interactions energy: -879.931
where: short stacking energy: -355.756
Base-Backbone interact. energy: -0.883
local terms energy: -386.996188
where:
bonds (distance) C4'-P energy: -65.982
bonds (distance) P-C4' energy: -75.656
flat angles C4'-P-C4' energy: -79.242
flat angles P-C4'-P energy: -59.601
tors. eta vs tors. theta energy: -106.514
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: 353
Temperature: 0.964286
Total energy: -1200.578849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.578849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.143777 (E_RNA)
where:
Base-Base interactions energy: -836.526
where: short stacking energy: -366.086
Base-Backbone interact. energy: -1.648
local terms energy: -363.969369
where:
bonds (distance) C4'-P energy: -62.128
bonds (distance) P-C4' energy: -68.657
flat angles C4'-P-C4' energy: -75.794
flat angles P-C4'-P energy: -52.595
tors. eta vs tors. theta energy: -104.795
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: 4
=====================================
Write number: 353
Temperature: 1.028571
Total energy: -1150.867095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.867095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.619928 (E_RNA)
where:
Base-Base interactions energy: -802.920
where: short stacking energy: -338.148
Base-Backbone interact. energy: -0.585
local terms energy: -349.114735
where:
bonds (distance) C4'-P energy: -65.514
bonds (distance) P-C4' energy: -63.605
flat angles C4'-P-C4' energy: -72.416
flat angles P-C4'-P energy: -50.844
tors. eta vs tors. theta energy: -96.736
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: 5
=====================================
Write number: 353
Temperature: 1.092857
Total energy: -1146.395756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.395756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.646907 (E_RNA)
where:
Base-Base interactions energy: -796.376
where: short stacking energy: -355.401
Base-Backbone interact. energy: 0.415
local terms energy: -352.686762
where:
bonds (distance) C4'-P energy: -57.752
bonds (distance) P-C4' energy: -61.545
flat angles C4'-P-C4' energy: -78.745
flat angles P-C4'-P energy: -47.208
tors. eta vs tors. theta energy: -107.436
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 353
Temperature: 1.157143
Total energy: -1058.423321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.423321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.486922 (E_RNA)
where:
Base-Base interactions energy: -761.322
where: short stacking energy: -317.199
Base-Backbone interact. energy: -1.655
local terms energy: -298.509714
where:
bonds (distance) C4'-P energy: -54.551
bonds (distance) P-C4' energy: -64.457
flat angles C4'-P-C4' energy: -67.610
flat angles P-C4'-P energy: -32.300
tors. eta vs tors. theta energy: -79.592
Dist. restrs. and SS energy: 3.064 (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: 6
=====================================
Write number: 353
Temperature: 1.221429
Total energy: -1015.914116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1015.914116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.352126 (E_RNA)
where:
Base-Base interactions energy: -724.680
where: short stacking energy: -299.304
Base-Backbone interact. energy: -1.804
local terms energy: -291.867999
where:
bonds (distance) C4'-P energy: -51.223
bonds (distance) P-C4' energy: -55.148
flat angles C4'-P-C4' energy: -62.587
flat angles P-C4'-P energy: -45.417
tors. eta vs tors. theta energy: -77.493
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: 2
=====================================
Write number: 353
Temperature: 1.285714
Total energy: -868.948927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -868.948927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -879.446076 (E_RNA)
where:
Base-Base interactions energy: -608.385
where: short stacking energy: -243.666
Base-Backbone interact. energy: -1.386
local terms energy: -269.675869
where:
bonds (distance) C4'-P energy: -51.331
bonds (distance) P-C4' energy: -48.520
flat angles C4'-P-C4' energy: -56.028
flat angles P-C4'-P energy: -47.300
tors. eta vs tors. theta energy: -66.498
Dist. restrs. and SS energy: 10.497 (S_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: 353
Temperature: 1.350000
Total energy: -818.595731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.595731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.061787 (E_RNA)
where:
Base-Base interactions energy: -578.405
where: short stacking energy: -232.266
Base-Backbone interact. energy: -0.261
local terms energy: -256.396191
where:
bonds (distance) C4'-P energy: -47.998
bonds (distance) P-C4' energy: -55.498
flat angles C4'-P-C4' energy: -63.696
flat angles P-C4'-P energy: -32.370
tors. eta vs tors. theta energy: -56.834
Dist. restrs. and SS energy: 16.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -1256.599816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.599816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.500399 (E_RNA)
where:
Base-Base interactions energy: -892.178
where: short stacking energy: -374.265
Base-Backbone interact. energy: -2.265
local terms energy: -363.057482
where:
bonds (distance) C4'-P energy: -62.380
bonds (distance) P-C4' energy: -63.246
flat angles C4'-P-C4' energy: -78.161
flat angles P-C4'-P energy: -50.046
tors. eta vs tors. theta energy: -109.224
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: 2, replica: 1
=====================================
Write number: 354
Temperature: 0.964286
Total energy: -1194.294048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.294048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.997505 (E_RNA)
where:
Base-Base interactions energy: -839.505
where: short stacking energy: -353.483
Base-Backbone interact. energy: -1.659
local terms energy: -354.833641
where:
bonds (distance) C4'-P energy: -58.088
bonds (distance) P-C4' energy: -65.459
flat angles C4'-P-C4' energy: -70.335
flat angles P-C4'-P energy: -56.195
tors. eta vs tors. theta energy: -104.757
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: 3, replica: 4
=====================================
Write number: 354
Temperature: 1.028571
Total energy: -1159.516908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.516908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.100509 (E_RNA)
where:
Base-Base interactions energy: -817.902
where: short stacking energy: -344.557
Base-Backbone interact. energy: -0.522
local terms energy: -342.676538
where:
bonds (distance) C4'-P energy: -63.792
bonds (distance) P-C4' energy: -64.036
flat angles C4'-P-C4' energy: -72.337
flat angles P-C4'-P energy: -44.781
tors. eta vs tors. theta energy: -97.730
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: 4, replica: 5
=====================================
Write number: 354
Temperature: 1.092857
Total energy: -1070.742201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.742201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.786659 (E_RNA)
where:
Base-Base interactions energy: -769.800
where: short stacking energy: -316.705
Base-Backbone interact. energy: 0.246
local terms energy: -303.232672
where:
bonds (distance) C4'-P energy: -56.769
bonds (distance) P-C4' energy: -59.334
flat angles C4'-P-C4' energy: -66.405
flat angles P-C4'-P energy: -33.809
tors. eta vs tors. theta energy: -86.916
Dist. restrs. and SS energy: 2.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 354
Temperature: 1.157143
Total energy: -1071.082233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.082233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.557286 (E_RNA)
where:
Base-Base interactions energy: -754.186
where: short stacking energy: -310.926
Base-Backbone interact. energy: 0.822
local terms energy: -319.193438
where:
bonds (distance) C4'-P energy: -62.597
bonds (distance) P-C4' energy: -71.440
flat angles C4'-P-C4' energy: -71.071
flat angles P-C4'-P energy: -35.985
tors. eta vs tors. theta energy: -78.100
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: 6, replica: 6
=====================================
Write number: 354
Temperature: 1.221429
Total energy: -1017.995502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1017.995502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.801941 (E_RNA)
where:
Base-Base interactions energy: -720.801
where: short stacking energy: -295.741
Base-Backbone interact. energy: 1.301
local terms energy: -299.301810
where:
bonds (distance) C4'-P energy: -62.947
bonds (distance) P-C4' energy: -58.083
flat angles C4'-P-C4' energy: -62.033
flat angles P-C4'-P energy: -42.816
tors. eta vs tors. theta energy: -73.422
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: 7, replica: 2
=====================================
Write number: 354
Temperature: 1.285714
Total energy: -852.869585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.869585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.257899 (E_RNA)
where:
Base-Base interactions energy: -579.317
where: short stacking energy: -235.799
Base-Backbone interact. energy: -0.724
local terms energy: -286.216457
where:
bonds (distance) C4'-P energy: -52.607
bonds (distance) P-C4' energy: -63.275
flat angles C4'-P-C4' energy: -55.513
flat angles P-C4'-P energy: -44.823
tors. eta vs tors. theta energy: -69.999
Dist. restrs. and SS energy: 13.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -783.996225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -783.996225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.228175 (E_RNA)
where:
Base-Base interactions energy: -544.847
where: short stacking energy: -222.544
Base-Backbone interact. energy: -0.895
local terms energy: -248.485646
where:
bonds (distance) C4'-P energy: -41.595
bonds (distance) P-C4' energy: -53.397
flat angles C4'-P-C4' energy: -61.257
flat angles P-C4'-P energy: -39.262
tors. eta vs tors. theta energy: -52.974
Dist. restrs. and SS energy: 10.232 (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: 355
Temperature: 0.900000
Total energy: -1252.703660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.703660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.438885 (E_RNA)
where:
Base-Base interactions energy: -881.830
where: short stacking energy: -374.231
Base-Backbone interact. energy: -0.255
local terms energy: -372.354027
where:
bonds (distance) C4'-P energy: -65.379
bonds (distance) P-C4' energy: -62.313
flat angles C4'-P-C4' energy: -78.281
flat angles P-C4'-P energy: -55.137
tors. eta vs tors. theta energy: -111.243
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: 2, replica: 1
=====================================
Write number: 355
Temperature: 0.964286
Total energy: -1209.780672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.780672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.942912 (E_RNA)
where:
Base-Base interactions energy: -839.071
where: short stacking energy: -367.963
Base-Backbone interact. energy: -1.549
local terms energy: -371.323671
where:
bonds (distance) C4'-P energy: -66.778
bonds (distance) P-C4' energy: -53.357
flat angles C4'-P-C4' energy: -86.760
flat angles P-C4'-P energy: -63.459
tors. eta vs tors. theta energy: -100.971
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: 3, replica: 4
=====================================
Write number: 355
Temperature: 1.028571
Total energy: -1164.445009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.445009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.259402 (E_RNA)
where:
Base-Base interactions energy: -826.543
where: short stacking energy: -338.365
Base-Backbone interact. energy: -0.952
local terms energy: -338.763973
where:
bonds (distance) C4'-P energy: -70.518
bonds (distance) P-C4' energy: -68.587
flat angles C4'-P-C4' energy: -64.877
flat angles P-C4'-P energy: -45.878
tors. eta vs tors. theta energy: -88.905
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: 4, replica: 3
=====================================
Write number: 355
Temperature: 1.092857
Total energy: -1118.260651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.260651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.432709 (E_RNA)
where:
Base-Base interactions energy: -792.255
where: short stacking energy: -334.212
Base-Backbone interact. energy: -1.516
local terms energy: -326.661053
where:
bonds (distance) C4'-P energy: -59.105
bonds (distance) P-C4' energy: -50.552
flat angles C4'-P-C4' energy: -72.523
flat angles P-C4'-P energy: -51.889
tors. eta vs tors. theta energy: -92.592
Dist. restrs. and SS energy: 2.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 355
Temperature: 1.157143
Total energy: -1069.050990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.050990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.214005 (E_RNA)
where:
Base-Base interactions energy: -750.206
where: short stacking energy: -310.084
Base-Backbone interact. energy: -0.047
local terms energy: -321.960849
where:
bonds (distance) C4'-P energy: -59.317
bonds (distance) P-C4' energy: -65.647
flat angles C4'-P-C4' energy: -70.265
flat angles P-C4'-P energy: -46.359
tors. eta vs tors. theta energy: -80.374
Dist. restrs. and SS energy: 3.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 355
Temperature: 1.221429
Total energy: -1003.444310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1003.444310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.306115 (E_RNA)
where:
Base-Base interactions energy: -718.307
where: short stacking energy: -287.444
Base-Backbone interact. energy: 2.917
local terms energy: -290.917034
where:
bonds (distance) C4'-P energy: -47.812
bonds (distance) P-C4' energy: -59.216
flat angles C4'-P-C4' energy: -66.713
flat angles P-C4'-P energy: -41.458
tors. eta vs tors. theta energy: -75.718
Dist. restrs. and SS energy: 2.862 (S_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: 355
Temperature: 1.285714
Total energy: -806.537436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -806.537436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.282746 (E_RNA)
where:
Base-Base interactions energy: -558.361
where: short stacking energy: -231.031
Base-Backbone interact. energy: 1.623
local terms energy: -265.544501
where:
bonds (distance) C4'-P energy: -59.393
bonds (distance) P-C4' energy: -56.478
flat angles C4'-P-C4' energy: -70.491
flat angles P-C4'-P energy: -26.872
tors. eta vs tors. theta energy: -52.311
Dist. restrs. and SS energy: 15.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -761.054001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.054001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.447738 (E_RNA)
where:
Base-Base interactions energy: -549.388
where: short stacking energy: -201.850
Base-Backbone interact. energy: -1.995
local terms energy: -227.064723
where:
bonds (distance) C4'-P energy: -42.689
bonds (distance) P-C4' energy: -41.571
flat angles C4'-P-C4' energy: -51.579
flat angles P-C4'-P energy: -37.455
tors. eta vs tors. theta energy: -53.771
Dist. restrs. and SS energy: 17.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -1219.601528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.601528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.609713 (E_RNA)
where:
Base-Base interactions energy: -861.786
where: short stacking energy: -373.255
Base-Backbone interact. energy: 0.674
local terms energy: -359.497783
where:
bonds (distance) C4'-P energy: -67.985
bonds (distance) P-C4' energy: -67.179
flat angles C4'-P-C4' energy: -73.654
flat angles P-C4'-P energy: -51.893
tors. eta vs tors. theta energy: -98.787
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: 7
=====================================
Write number: 356
Temperature: 0.964286
Total energy: -1227.932066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.932066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.415265 (E_RNA)
where:
Base-Base interactions energy: -886.725
where: short stacking energy: -375.415
Base-Backbone interact. energy: -1.185
local terms energy: -341.505551
where:
bonds (distance) C4'-P energy: -59.656
bonds (distance) P-C4' energy: -60.436
flat angles C4'-P-C4' energy: -66.645
flat angles P-C4'-P energy: -45.994
tors. eta vs tors. theta energy: -108.773
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: 3, replica: 4
=====================================
Write number: 356
Temperature: 1.028571
Total energy: -1130.632458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.632458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.115033 (E_RNA)
where:
Base-Base interactions energy: -806.035
where: short stacking energy: -329.351
Base-Backbone interact. energy: -1.273
local terms energy: -325.807473
where:
bonds (distance) C4'-P energy: -58.717
bonds (distance) P-C4' energy: -60.620
flat angles C4'-P-C4' energy: -65.776
flat angles P-C4'-P energy: -49.697
tors. eta vs tors. theta energy: -90.997
Dist. restrs. and SS energy: 2.483 (S_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: 356
Temperature: 1.092857
Total energy: -1112.960840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1112.960840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.080380 (E_RNA)
where:
Base-Base interactions energy: -788.343
where: short stacking energy: -323.970
Base-Backbone interact. energy: -2.016
local terms energy: -325.721568
where:
bonds (distance) C4'-P energy: -56.424
bonds (distance) P-C4' energy: -72.943
flat angles C4'-P-C4' energy: -63.154
flat angles P-C4'-P energy: -47.123
tors. eta vs tors. theta energy: -86.079
Dist. restrs. and SS energy: 3.120 (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: 5
=====================================
Write number: 356
Temperature: 1.157143
Total energy: -1080.704225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.704225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.705061 (E_RNA)
where:
Base-Base interactions energy: -754.738
where: short stacking energy: -308.337
Base-Backbone interact. energy: 0.319
local terms energy: -329.286716
where:
bonds (distance) C4'-P energy: -61.285
bonds (distance) P-C4' energy: -67.854
flat angles C4'-P-C4' energy: -67.315
flat angles P-C4'-P energy: -46.281
tors. eta vs tors. theta energy: -86.552
Dist. restrs. and SS energy: 3.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 356
Temperature: 1.221429
Total energy: -995.450239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.450239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.734093 (E_RNA)
where:
Base-Base interactions energy: -710.615
where: short stacking energy: -284.508
Base-Backbone interact. energy: 1.627
local terms energy: -291.746441
where:
bonds (distance) C4'-P energy: -51.707
bonds (distance) P-C4' energy: -53.723
flat angles C4'-P-C4' energy: -61.949
flat angles P-C4'-P energy: -43.839
tors. eta vs tors. theta energy: -80.529
Dist. restrs. and SS energy: 5.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 356
Temperature: 1.285714
Total energy: -858.375179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.375179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.099668 (E_RNA)
where:
Base-Base interactions energy: -595.323
where: short stacking energy: -249.683
Base-Backbone interact. energy: 2.434
local terms energy: -274.210559
where:
bonds (distance) C4'-P energy: -70.012
bonds (distance) P-C4' energy: -55.731
flat angles C4'-P-C4' energy: -51.833
flat angles P-C4'-P energy: -32.464
tors. eta vs tors. theta energy: -64.171
Dist. restrs. and SS energy: 8.724 (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: 8
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -805.290490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.290490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.902261 (E_RNA)
where:
Base-Base interactions energy: -579.927
where: short stacking energy: -209.734
Base-Backbone interact. energy: 6.098
local terms energy: -249.073273
where:
bonds (distance) C4'-P energy: -50.197
bonds (distance) P-C4' energy: -57.278
flat angles C4'-P-C4' energy: -58.050
flat angles P-C4'-P energy: -30.112
tors. eta vs tors. theta energy: -53.435
Dist. restrs. and SS energy: 17.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -1231.673567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.673567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.463784 (E_RNA)
where:
Base-Base interactions energy: -843.046
where: short stacking energy: -369.608
Base-Backbone interact. energy: -1.517
local terms energy: -388.900477
where:
bonds (distance) C4'-P energy: -74.369
bonds (distance) P-C4' energy: -69.931
flat angles C4'-P-C4' energy: -75.122
flat angles P-C4'-P energy: -55.772
tors. eta vs tors. theta energy: -113.705
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: 2, replica: 7
=====================================
Write number: 357
Temperature: 0.964286
Total energy: -1242.273563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.273563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.234831 (E_RNA)
where:
Base-Base interactions energy: -870.375
where: short stacking energy: -368.557
Base-Backbone interact. energy: -0.646
local terms energy: -374.241333
where:
bonds (distance) C4'-P energy: -67.498
bonds (distance) P-C4' energy: -70.656
flat angles C4'-P-C4' energy: -72.226
flat angles P-C4'-P energy: -51.555
tors. eta vs tors. theta energy: -112.305
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 357
Temperature: 1.028571
Total energy: -1146.327910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.327910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.052157 (E_RNA)
where:
Base-Base interactions energy: -799.544
where: short stacking energy: -321.839
Base-Backbone interact. energy: -1.156
local terms energy: -347.351743
where:
bonds (distance) C4'-P energy: -66.089
bonds (distance) P-C4' energy: -62.794
flat angles C4'-P-C4' energy: -70.694
flat angles P-C4'-P energy: -54.112
tors. eta vs tors. theta energy: -93.664
Dist. restrs. and SS energy: 1.724 (S_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: 357
Temperature: 1.092857
Total energy: -1089.652205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.652205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.709157 (E_RNA)
where:
Base-Base interactions energy: -773.681
where: short stacking energy: -319.852
Base-Backbone interact. energy: 0.729
local terms energy: -318.757523
where:
bonds (distance) C4'-P energy: -57.577
bonds (distance) P-C4' energy: -60.272
flat angles C4'-P-C4' energy: -64.926
flat angles P-C4'-P energy: -46.130
tors. eta vs tors. theta energy: -89.853
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: 5, replica: 3
=====================================
Write number: 357
Temperature: 1.157143
Total energy: -1121.651963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.651963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.563413 (E_RNA)
where:
Base-Base interactions energy: -787.849
where: short stacking energy: -320.540
Base-Backbone interact. energy: -0.723
local terms energy: -334.992274
where:
bonds (distance) C4'-P energy: -57.624
bonds (distance) P-C4' energy: -66.155
flat angles C4'-P-C4' energy: -73.503
flat angles P-C4'-P energy: -53.370
tors. eta vs tors. theta energy: -84.340
Dist. restrs. and SS energy: 1.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 357
Temperature: 1.221429
Total energy: -1020.500161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.500161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.212174 (E_RNA)
where:
Base-Base interactions energy: -725.720
where: short stacking energy: -292.793
Base-Backbone interact. energy: 6.577
local terms energy: -303.069188
where:
bonds (distance) C4'-P energy: -58.551
bonds (distance) P-C4' energy: -48.411
flat angles C4'-P-C4' energy: -70.448
flat angles P-C4'-P energy: -43.266
tors. eta vs tors. theta energy: -82.393
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: 2
=====================================
Write number: 357
Temperature: 1.285714
Total energy: -903.714822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.714822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -909.634008 (E_RNA)
where:
Base-Base interactions energy: -637.057
where: short stacking energy: -258.345
Base-Backbone interact. energy: 0.735
local terms energy: -273.312753
where:
bonds (distance) C4'-P energy: -55.712
bonds (distance) P-C4' energy: -58.225
flat angles C4'-P-C4' energy: -57.144
flat angles P-C4'-P energy: -33.507
tors. eta vs tors. theta energy: -68.724
Dist. restrs. and SS energy: 5.919 (S_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: 357
Temperature: 1.350000
Total energy: -793.916575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.916575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.089835 (E_RNA)
where:
Base-Base interactions energy: -583.842
where: short stacking energy: -214.239
Base-Backbone interact. energy: -0.563
local terms energy: -220.685553
where:
bonds (distance) C4'-P energy: -47.940
bonds (distance) P-C4' energy: -52.667
flat angles C4'-P-C4' energy: -45.578
flat angles P-C4'-P energy: -34.580
tors. eta vs tors. theta energy: -39.921
Dist. restrs. and SS energy: 11.173 (S_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: 358
Temperature: 0.900000
Total energy: -1227.300389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.300389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.782357 (E_RNA)
where:
Base-Base interactions energy: -838.964
where: short stacking energy: -367.573
Base-Backbone interact. energy: -1.766
local terms energy: -388.052726
where:
bonds (distance) C4'-P energy: -64.681
bonds (distance) P-C4' energy: -67.775
flat angles C4'-P-C4' energy: -81.463
flat angles P-C4'-P energy: -59.643
tors. eta vs tors. theta energy: -114.492
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 358
Temperature: 0.964286
Total energy: -1222.948420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.948420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.612359 (E_RNA)
where:
Base-Base interactions energy: -864.172
where: short stacking energy: -356.704
Base-Backbone interact. energy: -1.068
local terms energy: -359.544450
where:
bonds (distance) C4'-P energy: -67.532
bonds (distance) P-C4' energy: -60.697
flat angles C4'-P-C4' energy: -74.371
flat angles P-C4'-P energy: -49.925
tors. eta vs tors. theta energy: -107.019
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 358
Temperature: 1.028571
Total energy: -1119.394277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.394277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.631782 (E_RNA)
where:
Base-Base interactions energy: -781.263
where: short stacking energy: -320.903
Base-Backbone interact. energy: -1.941
local terms energy: -338.428534
where:
bonds (distance) C4'-P energy: -43.697
bonds (distance) P-C4' energy: -73.561
flat angles C4'-P-C4' energy: -81.676
flat angles P-C4'-P energy: -48.888
tors. eta vs tors. theta energy: -90.607
Dist. restrs. and SS energy: 2.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 358
Temperature: 1.092857
Total energy: -1071.697887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.697887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.096691 (E_RNA)
where:
Base-Base interactions energy: -750.244
where: short stacking energy: -305.983
Base-Backbone interact. energy: -0.207
local terms energy: -322.645775
where:
bonds (distance) C4'-P energy: -58.856
bonds (distance) P-C4' energy: -68.015
flat angles C4'-P-C4' energy: -71.159
flat angles P-C4'-P energy: -47.086
tors. eta vs tors. theta energy: -77.530
Dist. restrs. and SS energy: 1.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 358
Temperature: 1.157143
Total energy: -1085.914568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.914568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.868569 (E_RNA)
where:
Base-Base interactions energy: -777.376
where: short stacking energy: -323.447
Base-Backbone interact. energy: -0.500
local terms energy: -310.594594
where:
bonds (distance) C4'-P energy: -61.287
bonds (distance) P-C4' energy: -52.429
flat angles C4'-P-C4' energy: -64.077
flat angles P-C4'-P energy: -43.176
tors. eta vs tors. theta energy: -89.624
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 358
Temperature: 1.221429
Total energy: -1023.002910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1023.002910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.745294 (E_RNA)
where:
Base-Base interactions energy: -730.907
where: short stacking energy: -295.588
Base-Backbone interact. energy: 0.511
local terms energy: -295.349325
where:
bonds (distance) C4'-P energy: -37.111
bonds (distance) P-C4' energy: -61.260
flat angles C4'-P-C4' energy: -71.425
flat angles P-C4'-P energy: -51.912
tors. eta vs tors. theta energy: -73.641
Dist. restrs. and SS energy: 2.742 (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: 8
=====================================
Write number: 358
Temperature: 1.285714
Total energy: -862.094809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.094809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.980170 (E_RNA)
where:
Base-Base interactions energy: -626.795
where: short stacking energy: -252.863
Base-Backbone interact. energy: -0.482
local terms energy: -249.703337
where:
bonds (distance) C4'-P energy: -36.769
bonds (distance) P-C4' energy: -59.787
flat angles C4'-P-C4' energy: -61.178
flat angles P-C4'-P energy: -28.123
tors. eta vs tors. theta energy: -63.846
Dist. restrs. and SS energy: 14.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -835.573270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -835.573270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.656946 (E_RNA)
where:
Base-Base interactions energy: -602.428
where: short stacking energy: -237.538
Base-Backbone interact. energy: 1.204
local terms energy: -244.432438
where:
bonds (distance) C4'-P energy: -54.204
bonds (distance) P-C4' energy: -56.221
flat angles C4'-P-C4' energy: -42.170
flat angles P-C4'-P energy: -32.929
tors. eta vs tors. theta energy: -58.909
Dist. restrs. and SS energy: 10.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -1218.447696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1218.447696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1220.711462 (E_RNA)
where:
Base-Base interactions energy: -843.387
where: short stacking energy: -369.933
Base-Backbone interact. energy: -1.913
local terms energy: -375.411504
where:
bonds (distance) C4'-P energy: -71.424
bonds (distance) P-C4' energy: -66.413
flat angles C4'-P-C4' energy: -76.738
flat angles P-C4'-P energy: -54.831
tors. eta vs tors. theta energy: -106.005
Dist. restrs. and SS energy: 2.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 359
Temperature: 0.964286
Total energy: -1199.479343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.479343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.077702 (E_RNA)
where:
Base-Base interactions energy: -849.878
where: short stacking energy: -356.421
Base-Backbone interact. energy: -1.031
local terms energy: -350.168868
where:
bonds (distance) C4'-P energy: -66.278
bonds (distance) P-C4' energy: -58.810
flat angles C4'-P-C4' energy: -72.257
flat angles P-C4'-P energy: -50.783
tors. eta vs tors. theta energy: -102.041
Dist. restrs. and SS energy: 1.598 (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: 4
=====================================
Write number: 359
Temperature: 1.028571
Total energy: -1146.542694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.542694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.599543 (E_RNA)
where:
Base-Base interactions energy: -814.470
where: short stacking energy: -337.825
Base-Backbone interact. energy: -1.946
local terms energy: -332.184081
where:
bonds (distance) C4'-P energy: -56.909
bonds (distance) P-C4' energy: -66.407
flat angles C4'-P-C4' energy: -70.385
flat angles P-C4'-P energy: -44.883
tors. eta vs tors. theta energy: -93.601
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: 4, replica: 3
=====================================
Write number: 359
Temperature: 1.092857
Total energy: -1098.173214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.173214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.473654 (E_RNA)
where:
Base-Base interactions energy: -775.746
where: short stacking energy: -323.167
Base-Backbone interact. energy: 1.535
local terms energy: -325.263623
where:
bonds (distance) C4'-P energy: -56.837
bonds (distance) P-C4' energy: -64.453
flat angles C4'-P-C4' energy: -68.190
flat angles P-C4'-P energy: -49.566
tors. eta vs tors. theta energy: -86.218
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: 5
=====================================
Write number: 359
Temperature: 1.157143
Total energy: -1051.334918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.334918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.702483 (E_RNA)
where:
Base-Base interactions energy: -735.394
where: short stacking energy: -285.747
Base-Backbone interact. energy: -0.243
local terms energy: -319.065902
where:
bonds (distance) C4'-P energy: -51.357
bonds (distance) P-C4' energy: -68.032
flat angles C4'-P-C4' energy: -69.932
flat angles P-C4'-P energy: -45.637
tors. eta vs tors. theta energy: -84.108
Dist. restrs. and SS energy: 3.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 359
Temperature: 1.221429
Total energy: -1010.784914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.784914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.001422 (E_RNA)
where:
Base-Base interactions energy: -722.691
where: short stacking energy: -306.051
Base-Backbone interact. energy: 6.089
local terms energy: -295.398953
where:
bonds (distance) C4'-P energy: -36.117
bonds (distance) P-C4' energy: -62.837
flat angles C4'-P-C4' energy: -65.082
flat angles P-C4'-P energy: -49.159
tors. eta vs tors. theta energy: -82.204
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: 359
Temperature: 1.285714
Total energy: -840.439695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.439695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -854.516685 (E_RNA)
where:
Base-Base interactions energy: -597.721
where: short stacking energy: -236.644
Base-Backbone interact. energy: -1.431
local terms energy: -255.364270
where:
bonds (distance) C4'-P energy: -53.537
bonds (distance) P-C4' energy: -54.732
flat angles C4'-P-C4' energy: -55.552
flat angles P-C4'-P energy: -39.302
tors. eta vs tors. theta energy: -52.241
Dist. restrs. and SS energy: 14.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -816.377703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -816.377703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.644635 (E_RNA)
where:
Base-Base interactions energy: -573.733
where: short stacking energy: -224.320
Base-Backbone interact. energy: -0.078
local terms energy: -253.834018
where:
bonds (distance) C4'-P energy: -48.533
bonds (distance) P-C4' energy: -52.712
flat angles C4'-P-C4' energy: -59.257
flat angles P-C4'-P energy: -34.816
tors. eta vs tors. theta energy: -58.517
Dist. restrs. and SS energy: 11.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -1269.989176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.989176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.878136 (E_RNA)
where:
Base-Base interactions energy: -887.585
where: short stacking energy: -376.553
Base-Backbone interact. energy: -3.571
local terms energy: -380.722069
where:
bonds (distance) C4'-P energy: -64.657
bonds (distance) P-C4' energy: -70.526
flat angles C4'-P-C4' energy: -81.138
flat angles P-C4'-P energy: -57.340
tors. eta vs tors. theta energy: -107.062
Dist. restrs. and SS energy: 1.889 (S_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: 360
Temperature: 0.964286
Total energy: -1175.543544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.543544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.457078 (E_RNA)
where:
Base-Base interactions energy: -844.830
where: short stacking energy: -363.890
Base-Backbone interact. energy: 0.231
local terms energy: -332.857494
where:
bonds (distance) C4'-P energy: -55.860
bonds (distance) P-C4' energy: -62.631
flat angles C4'-P-C4' energy: -68.299
flat angles P-C4'-P energy: -47.851
tors. eta vs tors. theta energy: -98.217
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 360
Temperature: 1.028571
Total energy: -1157.523523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.523523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.896064 (E_RNA)
where:
Base-Base interactions energy: -817.229
where: short stacking energy: -334.307
Base-Backbone interact. energy: -1.378
local terms energy: -341.288657
where:
bonds (distance) C4'-P energy: -53.003
bonds (distance) P-C4' energy: -64.912
flat angles C4'-P-C4' energy: -73.332
flat angles P-C4'-P energy: -52.831
tors. eta vs tors. theta energy: -97.211
Dist. restrs. and SS energy: 2.373 (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: 3
=====================================
Write number: 360
Temperature: 1.092857
Total energy: -1100.873673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.873673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.017921 (E_RNA)
where:
Base-Base interactions energy: -782.075
where: short stacking energy: -322.605
Base-Backbone interact. energy: -0.890
local terms energy: -320.052383
where:
bonds (distance) C4'-P energy: -53.772
bonds (distance) P-C4' energy: -65.367
flat angles C4'-P-C4' energy: -70.908
flat angles P-C4'-P energy: -48.227
tors. eta vs tors. theta energy: -81.778
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 360
Temperature: 1.157143
Total energy: -1083.253616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.253616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.520214 (E_RNA)
where:
Base-Base interactions energy: -782.170
where: short stacking energy: -327.527
Base-Backbone interact. energy: -1.337
local terms energy: -302.013581
where:
bonds (distance) C4'-P energy: -47.445
bonds (distance) P-C4' energy: -62.639
flat angles C4'-P-C4' energy: -65.053
flat angles P-C4'-P energy: -42.763
tors. eta vs tors. theta energy: -84.114
Dist. restrs. and SS energy: 2.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 360
Temperature: 1.221429
Total energy: -993.885585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.885585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.894078 (E_RNA)
where:
Base-Base interactions energy: -713.596
where: short stacking energy: -292.894
Base-Backbone interact. energy: -2.879
local terms energy: -283.418914
where:
bonds (distance) C4'-P energy: -53.367
bonds (distance) P-C4' energy: -54.686
flat angles C4'-P-C4' energy: -52.318
flat angles P-C4'-P energy: -50.939
tors. eta vs tors. theta energy: -72.108
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 360
Temperature: 1.285714
Total energy: -860.160719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.160719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.186310 (E_RNA)
where:
Base-Base interactions energy: -595.503
where: short stacking energy: -238.678
Base-Backbone interact. energy: 1.093
local terms energy: -276.776690
where:
bonds (distance) C4'-P energy: -48.849
bonds (distance) P-C4' energy: -74.555
flat angles C4'-P-C4' energy: -52.192
flat angles P-C4'-P energy: -39.823
tors. eta vs tors. theta energy: -61.357
Dist. restrs. and SS energy: 11.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -827.233675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.233675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -840.065101 (E_RNA)
where:
Base-Base interactions energy: -568.413
where: short stacking energy: -233.702
Base-Backbone interact. energy: -0.097
local terms energy: -271.554996
where:
bonds (distance) C4'-P energy: -47.856
bonds (distance) P-C4' energy: -48.361
flat angles C4'-P-C4' energy: -63.404
flat angles P-C4'-P energy: -46.612
tors. eta vs tors. theta energy: -65.322
Dist. restrs. and SS energy: 12.831 (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: 7
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -1244.635212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.635212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.918456 (E_RNA)
where:
Base-Base interactions energy: -875.990
where: short stacking energy: -369.044
Base-Backbone interact. energy: 1.251
local terms energy: -371.178737
where:
bonds (distance) C4'-P energy: -66.424
bonds (distance) P-C4' energy: -66.201
flat angles C4'-P-C4' energy: -78.668
flat angles P-C4'-P energy: -57.569
tors. eta vs tors. theta energy: -102.316
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: 2, replica: 4
=====================================
Write number: 361
Temperature: 0.964286
Total energy: -1200.982796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.982796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.105285 (E_RNA)
where:
Base-Base interactions energy: -843.983
where: short stacking energy: -351.113
Base-Backbone interact. energy: -1.710
local terms energy: -357.412390
where:
bonds (distance) C4'-P energy: -71.380
bonds (distance) P-C4' energy: -66.299
flat angles C4'-P-C4' energy: -65.305
flat angles P-C4'-P energy: -51.882
tors. eta vs tors. theta energy: -102.546
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: 3, replica: 1
=====================================
Write number: 361
Temperature: 1.028571
Total energy: -1160.150391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.150391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.397474 (E_RNA)
where:
Base-Base interactions energy: -797.763
where: short stacking energy: -342.713
Base-Backbone interact. energy: -0.950
local terms energy: -363.685215
where:
bonds (distance) C4'-P energy: -63.107
bonds (distance) P-C4' energy: -67.353
flat angles C4'-P-C4' energy: -81.394
flat angles P-C4'-P energy: -51.091
tors. eta vs tors. theta energy: -100.740
Dist. restrs. and SS energy: 2.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 361
Temperature: 1.092857
Total energy: -1093.181763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.181763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.752590 (E_RNA)
where:
Base-Base interactions energy: -757.240
where: short stacking energy: -301.988
Base-Backbone interact. energy: -1.929
local terms energy: -336.584307
where:
bonds (distance) C4'-P energy: -51.214
bonds (distance) P-C4' energy: -70.507
flat angles C4'-P-C4' energy: -76.469
flat angles P-C4'-P energy: -54.544
tors. eta vs tors. theta energy: -83.851
Dist. restrs. and SS energy: 2.571 (S_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: 361
Temperature: 1.157143
Total energy: -1077.661756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.661756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.862802 (E_RNA)
where:
Base-Base interactions energy: -762.703
where: short stacking energy: -315.713
Base-Backbone interact. energy: -0.255
local terms energy: -315.904855
where:
bonds (distance) C4'-P energy: -48.983
bonds (distance) P-C4' energy: -68.055
flat angles C4'-P-C4' energy: -68.349
flat angles P-C4'-P energy: -39.107
tors. eta vs tors. theta energy: -91.412
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: 6, replica: 6
=====================================
Write number: 361
Temperature: 1.221429
Total energy: -1053.881888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.881888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.646500 (E_RNA)
where:
Base-Base interactions energy: -753.301
where: short stacking energy: -308.437
Base-Backbone interact. energy: 0.979
local terms energy: -303.325170
where:
bonds (distance) C4'-P energy: -49.271
bonds (distance) P-C4' energy: -57.729
flat angles C4'-P-C4' energy: -63.615
flat angles P-C4'-P energy: -52.205
tors. eta vs tors. theta energy: -80.505
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: 8
=====================================
Write number: 361
Temperature: 1.285714
Total energy: -848.884031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.884031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.037963 (E_RNA)
where:
Base-Base interactions energy: -627.942
where: short stacking energy: -245.179
Base-Backbone interact. energy: 2.896
local terms energy: -234.992201
where:
bonds (distance) C4'-P energy: -40.380
bonds (distance) P-C4' energy: -57.067
flat angles C4'-P-C4' energy: -58.130
flat angles P-C4'-P energy: -24.524
tors. eta vs tors. theta energy: -54.890
Dist. restrs. and SS energy: 11.154 (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: 2
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -823.724772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.724772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.679110 (E_RNA)
where:
Base-Base interactions energy: -583.518
where: short stacking energy: -227.982
Base-Backbone interact. energy: 6.481
local terms energy: -267.642179
where:
bonds (distance) C4'-P energy: -46.473
bonds (distance) P-C4' energy: -64.553
flat angles C4'-P-C4' energy: -59.734
flat angles P-C4'-P energy: -41.542
tors. eta vs tors. theta energy: -55.340
Dist. restrs. and SS energy: 20.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -1248.574002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.574002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.625050 (E_RNA)
where:
Base-Base interactions energy: -872.855
where: short stacking energy: -368.595
Base-Backbone interact. energy: -2.822
local terms energy: -374.947606
where:
bonds (distance) C4'-P energy: -67.764
bonds (distance) P-C4' energy: -66.441
flat angles C4'-P-C4' energy: -80.519
flat angles P-C4'-P energy: -56.398
tors. eta vs tors. theta energy: -103.826
Dist. restrs. and SS energy: 2.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 362
Temperature: 0.964286
Total energy: -1213.140187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.140187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1214.220820 (E_RNA)
where:
Base-Base interactions energy: -843.789
where: short stacking energy: -358.104
Base-Backbone interact. energy: -1.493
local terms energy: -368.939282
where:
bonds (distance) C4'-P energy: -65.277
bonds (distance) P-C4' energy: -68.922
flat angles C4'-P-C4' energy: -76.005
flat angles P-C4'-P energy: -55.387
tors. eta vs tors. theta energy: -103.349
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: 1
=====================================
Write number: 362
Temperature: 1.028571
Total energy: -1144.481091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.481091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.990227 (E_RNA)
where:
Base-Base interactions energy: -812.692
where: short stacking energy: -337.580
Base-Backbone interact. energy: -1.229
local terms energy: -333.068968
where:
bonds (distance) C4'-P energy: -66.005
bonds (distance) P-C4' energy: -60.801
flat angles C4'-P-C4' energy: -65.187
flat angles P-C4'-P energy: -48.186
tors. eta vs tors. theta energy: -92.890
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: 4, replica: 3
=====================================
Write number: 362
Temperature: 1.092857
Total energy: -1118.222280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.222280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.687088 (E_RNA)
where:
Base-Base interactions energy: -792.394
where: short stacking energy: -320.824
Base-Backbone interact. energy: 2.530
local terms energy: -329.822414
where:
bonds (distance) C4'-P energy: -56.240
bonds (distance) P-C4' energy: -65.470
flat angles C4'-P-C4' energy: -73.029
flat angles P-C4'-P energy: -46.324
tors. eta vs tors. theta energy: -88.759
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: 5, replica: 6
=====================================
Write number: 362
Temperature: 1.157143
Total energy: -1061.932605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.932605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.119962 (E_RNA)
where:
Base-Base interactions energy: -743.678
where: short stacking energy: -300.212
Base-Backbone interact. energy: -1.465
local terms energy: -318.977686
where:
bonds (distance) C4'-P energy: -59.177
bonds (distance) P-C4' energy: -59.237
flat angles C4'-P-C4' energy: -72.685
flat angles P-C4'-P energy: -46.352
tors. eta vs tors. theta energy: -81.527
Dist. restrs. and SS energy: 2.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 362
Temperature: 1.221429
Total energy: -1063.639462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.639462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.746819 (E_RNA)
where:
Base-Base interactions energy: -776.086
where: short stacking energy: -325.591
Base-Backbone interact. energy: -0.378
local terms energy: -290.282531
where:
bonds (distance) C4'-P energy: -44.063
bonds (distance) P-C4' energy: -52.799
flat angles C4'-P-C4' energy: -66.753
flat angles P-C4'-P energy: -33.556
tors. eta vs tors. theta energy: -93.112
Dist. restrs. and SS energy: 3.107 (S_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: 362
Temperature: 1.285714
Total energy: -841.654708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.654708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.485895 (E_RNA)
where:
Base-Base interactions energy: -586.193
where: short stacking energy: -242.958
Base-Backbone interact. energy: 1.541
local terms energy: -266.833687
where:
bonds (distance) C4'-P energy: -54.661
bonds (distance) P-C4' energy: -55.099
flat angles C4'-P-C4' energy: -63.257
flat angles P-C4'-P energy: -37.961
tors. eta vs tors. theta energy: -55.856
Dist. restrs. and SS energy: 9.831 (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: 362
Temperature: 1.350000
Total energy: -819.498017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.498017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.565551 (E_RNA)
where:
Base-Base interactions energy: -585.225
where: short stacking energy: -234.514
Base-Backbone interact. energy: -0.245
local terms energy: -247.095397
where:
bonds (distance) C4'-P energy: -43.317
bonds (distance) P-C4' energy: -54.827
flat angles C4'-P-C4' energy: -66.120
flat angles P-C4'-P energy: -23.640
tors. eta vs tors. theta energy: -59.191
Dist. restrs. and SS energy: 13.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -1249.324709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.324709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.543908 (E_RNA)
where:
Base-Base interactions energy: -880.599
where: short stacking energy: -368.841
Base-Backbone interact. energy: -1.684
local terms energy: -368.260653
where:
bonds (distance) C4'-P energy: -71.868
bonds (distance) P-C4' energy: -64.942
flat angles C4'-P-C4' energy: -76.825
flat angles P-C4'-P energy: -48.129
tors. eta vs tors. theta energy: -106.495
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: 4
=====================================
Write number: 363
Temperature: 0.964286
Total energy: -1199.961220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.961220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.659680 (E_RNA)
where:
Base-Base interactions energy: -842.642
where: short stacking energy: -358.654
Base-Backbone interact. energy: 0.054
local terms energy: -359.071677
where:
bonds (distance) C4'-P energy: -58.844
bonds (distance) P-C4' energy: -69.372
flat angles C4'-P-C4' energy: -70.929
flat angles P-C4'-P energy: -58.258
tors. eta vs tors. theta energy: -101.668
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: 3, replica: 1
=====================================
Write number: 363
Temperature: 1.028571
Total energy: -1138.240240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.240240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.344266 (E_RNA)
where:
Base-Base interactions energy: -788.609
where: short stacking energy: -351.213
Base-Backbone interact. energy: -1.388
local terms energy: -350.347577
where:
bonds (distance) C4'-P energy: -70.254
bonds (distance) P-C4' energy: -72.822
flat angles C4'-P-C4' energy: -69.529
flat angles P-C4'-P energy: -43.761
tors. eta vs tors. theta energy: -93.982
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 363
Temperature: 1.092857
Total energy: -1090.146409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.146409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.412544 (E_RNA)
where:
Base-Base interactions energy: -771.825
where: short stacking energy: -313.126
Base-Backbone interact. energy: -0.293
local terms energy: -320.294510
where:
bonds (distance) C4'-P energy: -67.779
bonds (distance) P-C4' energy: -51.508
flat angles C4'-P-C4' energy: -64.090
flat angles P-C4'-P energy: -52.351
tors. eta vs tors. theta energy: -84.566
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: 5, replica: 6
=====================================
Write number: 363
Temperature: 1.157143
Total energy: -1093.883275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.883275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.565553 (E_RNA)
where:
Base-Base interactions energy: -785.165
where: short stacking energy: -334.638
Base-Backbone interact. energy: 2.838
local terms energy: -313.237932
where:
bonds (distance) C4'-P energy: -51.294
bonds (distance) P-C4' energy: -51.400
flat angles C4'-P-C4' energy: -70.929
flat angles P-C4'-P energy: -51.795
tors. eta vs tors. theta energy: -87.821
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: 5
=====================================
Write number: 363
Temperature: 1.221429
Total energy: -1072.117436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.117436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.306887 (E_RNA)
where:
Base-Base interactions energy: -768.869
where: short stacking energy: -321.719
Base-Backbone interact. energy: 0.386
local terms energy: -305.823359
where:
bonds (distance) C4'-P energy: -60.744
bonds (distance) P-C4' energy: -41.013
flat angles C4'-P-C4' energy: -67.637
flat angles P-C4'-P energy: -44.640
tors. eta vs tors. theta energy: -91.789
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: 7, replica: 8
=====================================
Write number: 363
Temperature: 1.285714
Total energy: -842.553574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.553574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.057983 (E_RNA)
where:
Base-Base interactions energy: -601.074
where: short stacking energy: -250.479
Base-Backbone interact. energy: -0.860
local terms energy: -253.123870
where:
bonds (distance) C4'-P energy: -49.997
bonds (distance) P-C4' energy: -51.149
flat angles C4'-P-C4' energy: -58.060
flat angles P-C4'-P energy: -37.269
tors. eta vs tors. theta energy: -56.649
Dist. restrs. and SS energy: 12.504 (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: 2
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -832.407175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -832.407175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.959807 (E_RNA)
where:
Base-Base interactions energy: -587.974
where: short stacking energy: -218.778
Base-Backbone interact. energy: 1.306
local terms energy: -258.291361
where:
bonds (distance) C4'-P energy: -41.196
bonds (distance) P-C4' energy: -66.449
flat angles C4'-P-C4' energy: -59.033
flat angles P-C4'-P energy: -36.818
tors. eta vs tors. theta energy: -54.795
Dist. restrs. and SS energy: 12.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -1240.486991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.486991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.128504 (E_RNA)
where:
Base-Base interactions energy: -885.189
where: short stacking energy: -362.190
Base-Backbone interact. energy: -1.945
local terms energy: -354.993924
where:
bonds (distance) C4'-P energy: -50.832
bonds (distance) P-C4' energy: -69.709
flat angles C4'-P-C4' energy: -77.659
flat angles P-C4'-P energy: -56.942
tors. eta vs tors. theta energy: -99.852
Dist. restrs. and SS energy: 1.642 (S_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: 364
Temperature: 0.964286
Total energy: -1202.742342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.742342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.199355 (E_RNA)
where:
Base-Base interactions energy: -844.560
where: short stacking energy: -355.333
Base-Backbone interact. energy: 0.862
local terms energy: -360.500810
where:
bonds (distance) C4'-P energy: -65.345
bonds (distance) P-C4' energy: -69.643
flat angles C4'-P-C4' energy: -68.330
flat angles P-C4'-P energy: -53.473
tors. eta vs tors. theta energy: -103.710
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: 3, replica: 1
=====================================
Write number: 364
Temperature: 1.028571
Total energy: -1159.012891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.012891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.692086 (E_RNA)
where:
Base-Base interactions energy: -821.956
where: short stacking energy: -358.831
Base-Backbone interact. energy: -0.649
local terms energy: -338.087163
where:
bonds (distance) C4'-P energy: -64.543
bonds (distance) P-C4' energy: -55.838
flat angles C4'-P-C4' energy: -61.882
flat angles P-C4'-P energy: -52.517
tors. eta vs tors. theta energy: -103.307
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 364
Temperature: 1.092857
Total energy: -1099.458875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.458875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.254234 (E_RNA)
where:
Base-Base interactions energy: -777.551
where: short stacking energy: -320.425
Base-Backbone interact. energy: -1.751
local terms energy: -321.952078
where:
bonds (distance) C4'-P energy: -63.499
bonds (distance) P-C4' energy: -57.700
flat angles C4'-P-C4' energy: -65.705
flat angles P-C4'-P energy: -49.980
tors. eta vs tors. theta energy: -85.068
Dist. restrs. and SS energy: 1.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 364
Temperature: 1.157143
Total energy: -1064.224423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.224423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.884925 (E_RNA)
where:
Base-Base interactions energy: -749.881
where: short stacking energy: -304.244
Base-Backbone interact. energy: 0.288
local terms energy: -317.292380
where:
bonds (distance) C4'-P energy: -52.272
bonds (distance) P-C4' energy: -53.566
flat angles C4'-P-C4' energy: -74.936
flat angles P-C4'-P energy: -42.683
tors. eta vs tors. theta energy: -93.835
Dist. restrs. and SS energy: 2.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 364
Temperature: 1.221429
Total energy: -1059.777706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.777706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.261321 (E_RNA)
where:
Base-Base interactions energy: -738.782
where: short stacking energy: -317.073
Base-Backbone interact. energy: -3.194
local terms energy: -321.285125
where:
bonds (distance) C4'-P energy: -67.611
bonds (distance) P-C4' energy: -61.280
flat angles C4'-P-C4' energy: -67.632
flat angles P-C4'-P energy: -39.782
tors. eta vs tors. theta energy: -84.981
Dist. restrs. and SS energy: 3.484 (S_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: 364
Temperature: 1.285714
Total energy: -853.308982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.308982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -866.363193 (E_RNA)
where:
Base-Base interactions energy: -600.037
where: short stacking energy: -235.469
Base-Backbone interact. energy: -1.373
local terms energy: -264.953790
where:
bonds (distance) C4'-P energy: -46.004
bonds (distance) P-C4' energy: -52.227
flat angles C4'-P-C4' energy: -70.050
flat angles P-C4'-P energy: -42.164
tors. eta vs tors. theta energy: -54.508
Dist. restrs. and SS energy: 13.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -797.005168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.005168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -817.193484 (E_RNA)
where:
Base-Base interactions energy: -551.304
where: short stacking energy: -226.728
Base-Backbone interact. energy: 1.120
local terms energy: -267.009067
where:
bonds (distance) C4'-P energy: -53.207
bonds (distance) P-C4' energy: -62.400
flat angles C4'-P-C4' energy: -53.068
flat angles P-C4'-P energy: -29.374
tors. eta vs tors. theta energy: -68.960
Dist. restrs. and SS energy: 20.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -1252.157983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.157983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.577072 (E_RNA)
where:
Base-Base interactions energy: -887.641
where: short stacking energy: -353.310
Base-Backbone interact. energy: 0.444
local terms energy: -366.379864
where:
bonds (distance) C4'-P energy: -64.863
bonds (distance) P-C4' energy: -65.965
flat angles C4'-P-C4' energy: -71.328
flat angles P-C4'-P energy: -59.536
tors. eta vs tors. theta energy: -104.689
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: 2, replica: 4
=====================================
Write number: 365
Temperature: 0.964286
Total energy: -1192.172854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.172854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.973726 (E_RNA)
where:
Base-Base interactions energy: -841.824
where: short stacking energy: -351.905
Base-Backbone interact. energy: -0.983
local terms energy: -351.166657
where:
bonds (distance) C4'-P energy: -66.139
bonds (distance) P-C4' energy: -67.886
flat angles C4'-P-C4' energy: -72.631
flat angles P-C4'-P energy: -46.986
tors. eta vs tors. theta energy: -97.525
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: 3, replica: 1
=====================================
Write number: 365
Temperature: 1.028571
Total energy: -1167.821449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.821449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.319815 (E_RNA)
where:
Base-Base interactions energy: -822.719
where: short stacking energy: -357.589
Base-Backbone interact. energy: -0.794
local terms energy: -345.807318
where:
bonds (distance) C4'-P energy: -56.029
bonds (distance) P-C4' energy: -58.725
flat angles C4'-P-C4' energy: -71.310
flat angles P-C4'-P energy: -51.228
tors. eta vs tors. theta energy: -108.515
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: 4, replica: 5
=====================================
Write number: 365
Temperature: 1.092857
Total energy: -1091.535232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.535232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.514147 (E_RNA)
where:
Base-Base interactions energy: -758.119
where: short stacking energy: -305.892
Base-Backbone interact. energy: -0.500
local terms energy: -335.894975
where:
bonds (distance) C4'-P energy: -59.843
bonds (distance) P-C4' energy: -63.827
flat angles C4'-P-C4' energy: -73.549
flat angles P-C4'-P energy: -49.843
tors. eta vs tors. theta energy: -88.833
Dist. restrs. and SS energy: 2.979 (S_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: 365
Temperature: 1.157143
Total energy: -1053.618604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.618604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.364888 (E_RNA)
where:
Base-Base interactions energy: -757.119
where: short stacking energy: -305.449
Base-Backbone interact. energy: -1.942
local terms energy: -296.304207
where:
bonds (distance) C4'-P energy: -52.427
bonds (distance) P-C4' energy: -52.053
flat angles C4'-P-C4' energy: -67.074
flat angles P-C4'-P energy: -47.383
tors. eta vs tors. theta energy: -77.367
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: 6, replica: 6
=====================================
Write number: 365
Temperature: 1.221429
Total energy: -1027.140693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.140693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.821113 (E_RNA)
where:
Base-Base interactions energy: -746.697
where: short stacking energy: -319.934
Base-Backbone interact. energy: -1.360
local terms energy: -280.763930
where:
bonds (distance) C4'-P energy: -42.056
bonds (distance) P-C4' energy: -47.811
flat angles C4'-P-C4' energy: -73.651
flat angles P-C4'-P energy: -40.818
tors. eta vs tors. theta energy: -76.429
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 365
Temperature: 1.285714
Total energy: -863.212890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -863.212890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -874.432058 (E_RNA)
where:
Base-Base interactions energy: -614.016
where: short stacking energy: -243.713
Base-Backbone interact. energy: 0.895
local terms energy: -261.310992
where:
bonds (distance) C4'-P energy: -59.417
bonds (distance) P-C4' energy: -54.940
flat angles C4'-P-C4' energy: -53.798
flat angles P-C4'-P energy: -30.898
tors. eta vs tors. theta energy: -62.258
Dist. restrs. and SS energy: 11.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -810.849225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.849225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.285678 (E_RNA)
where:
Base-Base interactions energy: -570.888
where: short stacking energy: -241.798
Base-Backbone interact. energy: 0.020
local terms energy: -253.418110
where:
bonds (distance) C4'-P energy: -36.068
bonds (distance) P-C4' energy: -67.327
flat angles C4'-P-C4' energy: -46.333
flat angles P-C4'-P energy: -39.905
tors. eta vs tors. theta energy: -63.786
Dist. restrs. and SS energy: 13.436 (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: 366
Temperature: 0.900000
Total energy: -1232.610234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.610234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.927044 (E_RNA)
where:
Base-Base interactions energy: -885.268
where: short stacking energy: -349.639
Base-Backbone interact. energy: -1.550
local terms energy: -347.108682
where:
bonds (distance) C4'-P energy: -49.917
bonds (distance) P-C4' energy: -59.524
flat angles C4'-P-C4' energy: -77.722
flat angles P-C4'-P energy: -61.210
tors. eta vs tors. theta energy: -98.736
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: 2, replica: 4
=====================================
Write number: 366
Temperature: 0.964286
Total energy: -1202.290618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.290618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.994868 (E_RNA)
where:
Base-Base interactions energy: -861.138
where: short stacking energy: -370.509
Base-Backbone interact. energy: -0.897
local terms energy: -341.959212
where:
bonds (distance) C4'-P energy: -61.469
bonds (distance) P-C4' energy: -64.316
flat angles C4'-P-C4' energy: -70.871
flat angles P-C4'-P energy: -43.768
tors. eta vs tors. theta energy: -101.535
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: 3, replica: 1
=====================================
Write number: 366
Temperature: 1.028571
Total energy: -1144.789867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.789867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.951850 (E_RNA)
where:
Base-Base interactions energy: -824.943
where: short stacking energy: -351.870
Base-Backbone interact. energy: -0.189
local terms energy: -321.820114
where:
bonds (distance) C4'-P energy: -53.312
bonds (distance) P-C4' energy: -59.588
flat angles C4'-P-C4' energy: -71.885
flat angles P-C4'-P energy: -33.064
tors. eta vs tors. theta energy: -103.970
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: 4, replica: 5
=====================================
Write number: 366
Temperature: 1.092857
Total energy: -1105.774013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.774013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.923173 (E_RNA)
where:
Base-Base interactions energy: -766.484
where: short stacking energy: -315.711
Base-Backbone interact. energy: -1.583
local terms energy: -340.855693
where:
bonds (distance) C4'-P energy: -70.170
bonds (distance) P-C4' energy: -58.367
flat angles C4'-P-C4' energy: -76.598
flat angles P-C4'-P energy: -43.895
tors. eta vs tors. theta energy: -91.825
Dist. restrs. and SS energy: 3.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 366
Temperature: 1.157143
Total energy: -1083.196918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.196918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.766745 (E_RNA)
where:
Base-Base interactions energy: -768.853
where: short stacking energy: -306.078
Base-Backbone interact. energy: -0.573
local terms energy: -315.341054
where:
bonds (distance) C4'-P energy: -60.896
bonds (distance) P-C4' energy: -62.780
flat angles C4'-P-C4' energy: -59.486
flat angles P-C4'-P energy: -51.121
tors. eta vs tors. theta energy: -81.058
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: 6, replica: 6
=====================================
Write number: 366
Temperature: 1.221429
Total energy: -981.797564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.797564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.639648 (E_RNA)
where:
Base-Base interactions energy: -729.476
where: short stacking energy: -290.489
Base-Backbone interact. energy: 5.743
local terms energy: -260.907332
where:
bonds (distance) C4'-P energy: -48.813
bonds (distance) P-C4' energy: -56.288
flat angles C4'-P-C4' energy: -55.237
flat angles P-C4'-P energy: -34.805
tors. eta vs tors. theta energy: -65.764
Dist. restrs. and SS energy: 2.842 (S_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: 366
Temperature: 1.285714
Total energy: -873.921376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -873.921376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -882.618100 (E_RNA)
where:
Base-Base interactions energy: -624.851
where: short stacking energy: -239.163
Base-Backbone interact. energy: 0.812
local terms energy: -258.579019
where:
bonds (distance) C4'-P energy: -61.138
bonds (distance) P-C4' energy: -53.069
flat angles C4'-P-C4' energy: -49.294
flat angles P-C4'-P energy: -45.657
tors. eta vs tors. theta energy: -49.421
Dist. restrs. and SS energy: 8.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -830.631621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -830.631621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.664858 (E_RNA)
where:
Base-Base interactions energy: -568.897
where: short stacking energy: -236.053
Base-Backbone interact. energy: -1.821
local terms energy: -265.946699
where:
bonds (distance) C4'-P energy: -44.039
bonds (distance) P-C4' energy: -54.723
flat angles C4'-P-C4' energy: -60.437
flat angles P-C4'-P energy: -33.194
tors. eta vs tors. theta energy: -73.553
Dist. restrs. and SS energy: 6.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -1231.892025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.892025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.086739 (E_RNA)
where:
Base-Base interactions energy: -880.882
where: short stacking energy: -364.137
Base-Backbone interact. energy: -1.598
local terms energy: -350.606157
where:
bonds (distance) C4'-P energy: -61.070
bonds (distance) P-C4' energy: -63.601
flat angles C4'-P-C4' energy: -75.368
flat angles P-C4'-P energy: -51.628
tors. eta vs tors. theta energy: -98.940
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 367
Temperature: 0.964286
Total energy: -1201.686815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.686815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1203.077979 (E_RNA)
where:
Base-Base interactions energy: -855.027
where: short stacking energy: -358.248
Base-Backbone interact. energy: -1.246
local terms energy: -346.804934
where:
bonds (distance) C4'-P energy: -65.710
bonds (distance) P-C4' energy: -54.705
flat angles C4'-P-C4' energy: -78.970
flat angles P-C4'-P energy: -48.478
tors. eta vs tors. theta energy: -98.943
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: 3, replica: 1
=====================================
Write number: 367
Temperature: 1.028571
Total energy: -1131.177429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1131.177429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.462099 (E_RNA)
where:
Base-Base interactions energy: -797.675
where: short stacking energy: -342.628
Base-Backbone interact. energy: -0.783
local terms energy: -336.004672
where:
bonds (distance) C4'-P energy: -60.566
bonds (distance) P-C4' energy: -64.585
flat angles C4'-P-C4' energy: -70.385
flat angles P-C4'-P energy: -45.462
tors. eta vs tors. theta energy: -95.007
Dist. restrs. and SS energy: 3.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 367
Temperature: 1.092857
Total energy: -1075.130512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.130512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.359102 (E_RNA)
where:
Base-Base interactions energy: -761.063
where: short stacking energy: -313.226
Base-Backbone interact. energy: -1.762
local terms energy: -314.533684
where:
bonds (distance) C4'-P energy: -62.706
bonds (distance) P-C4' energy: -57.196
flat angles C4'-P-C4' energy: -66.254
flat angles P-C4'-P energy: -45.219
tors. eta vs tors. theta energy: -83.159
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: 5, replica: 3
=====================================
Write number: 367
Temperature: 1.157143
Total energy: -1071.156456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.156456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.975038 (E_RNA)
where:
Base-Base interactions energy: -743.530
where: short stacking energy: -284.254
Base-Backbone interact. energy: 2.523
local terms energy: -331.968596
where:
bonds (distance) C4'-P energy: -64.438
bonds (distance) P-C4' energy: -63.039
flat angles C4'-P-C4' energy: -73.161
flat angles P-C4'-P energy: -51.841
tors. eta vs tors. theta energy: -79.490
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: 6, replica: 6
=====================================
Write number: 367
Temperature: 1.221429
Total energy: -985.378689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.378689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -988.406069 (E_RNA)
where:
Base-Base interactions energy: -719.485
where: short stacking energy: -289.710
Base-Backbone interact. energy: 1.022
local terms energy: -269.942688
where:
bonds (distance) C4'-P energy: -39.798
bonds (distance) P-C4' energy: -56.120
flat angles C4'-P-C4' energy: -64.502
flat angles P-C4'-P energy: -40.101
tors. eta vs tors. theta energy: -69.421
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: 7, replica: 8
=====================================
Write number: 367
Temperature: 1.285714
Total energy: -837.905799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -837.905799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.036926 (E_RNA)
where:
Base-Base interactions energy: -593.132
where: short stacking energy: -221.152
Base-Backbone interact. energy: -1.041
local terms energy: -254.863946
where:
bonds (distance) C4'-P energy: -45.916
bonds (distance) P-C4' energy: -56.787
flat angles C4'-P-C4' energy: -58.766
flat angles P-C4'-P energy: -42.212
tors. eta vs tors. theta energy: -51.182
Dist. restrs. and SS energy: 11.131 (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: 2
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -804.665944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.665944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.562258 (E_RNA)
where:
Base-Base interactions energy: -573.287
where: short stacking energy: -222.033
Base-Backbone interact. energy: 0.001
local terms energy: -243.275741
where:
bonds (distance) C4'-P energy: -49.573
bonds (distance) P-C4' energy: -47.611
flat angles C4'-P-C4' energy: -48.470
flat angles P-C4'-P energy: -38.876
tors. eta vs tors. theta energy: -58.747
Dist. restrs. and SS energy: 11.896 (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: 7
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -1242.598874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.598874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.212029 (E_RNA)
where:
Base-Base interactions energy: -872.110
where: short stacking energy: -367.056
Base-Backbone interact. energy: -0.878
local terms energy: -372.169274
where:
bonds (distance) C4'-P energy: -62.158
bonds (distance) P-C4' energy: -74.889
flat angles C4'-P-C4' energy: -84.930
flat angles P-C4'-P energy: -51.666
tors. eta vs tors. theta energy: -98.526
Dist. restrs. and SS energy: 1.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 368
Temperature: 0.964286
Total energy: -1183.740457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.740457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.690183 (E_RNA)
where:
Base-Base interactions energy: -824.003
where: short stacking energy: -348.812
Base-Backbone interact. energy: -0.721
local terms energy: -360.966579
where:
bonds (distance) C4'-P energy: -66.591
bonds (distance) P-C4' energy: -62.862
flat angles C4'-P-C4' energy: -74.102
flat angles P-C4'-P energy: -62.672
tors. eta vs tors. theta energy: -94.739
Dist. restrs. and SS energy: 1.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 368
Temperature: 1.028571
Total energy: -1133.880373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.880373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.905509 (E_RNA)
where:
Base-Base interactions energy: -790.436
where: short stacking energy: -323.321
Base-Backbone interact. energy: -0.636
local terms energy: -343.833081
where:
bonds (distance) C4'-P energy: -66.909
bonds (distance) P-C4' energy: -60.719
flat angles C4'-P-C4' energy: -71.595
flat angles P-C4'-P energy: -55.613
tors. eta vs tors. theta energy: -88.997
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: 1
=====================================
Write number: 368
Temperature: 1.092857
Total energy: -1076.951260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.951260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.268090 (E_RNA)
where:
Base-Base interactions energy: -754.272
where: short stacking energy: -303.545
Base-Backbone interact. energy: -0.564
local terms energy: -324.432243
where:
bonds (distance) C4'-P energy: -59.655
bonds (distance) P-C4' energy: -72.584
flat angles C4'-P-C4' energy: -67.920
flat angles P-C4'-P energy: -41.553
tors. eta vs tors. theta energy: -82.721
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: 5, replica: 3
=====================================
Write number: 368
Temperature: 1.157143
Total energy: -1071.117337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.117337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.118171 (E_RNA)
where:
Base-Base interactions energy: -760.121
where: short stacking energy: -322.096
Base-Backbone interact. energy: 2.665
local terms energy: -315.662126
where:
bonds (distance) C4'-P energy: -50.154
bonds (distance) P-C4' energy: -69.075
flat angles C4'-P-C4' energy: -66.151
flat angles P-C4'-P energy: -40.836
tors. eta vs tors. theta energy: -89.447
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: 6, replica: 6
=====================================
Write number: 368
Temperature: 1.221429
Total energy: -1002.465417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.465417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.172105 (E_RNA)
where:
Base-Base interactions energy: -719.275
where: short stacking energy: -287.435
Base-Backbone interact. energy: -0.203
local terms energy: -286.694382
where:
bonds (distance) C4'-P energy: -39.921
bonds (distance) P-C4' energy: -63.641
flat angles C4'-P-C4' energy: -62.996
flat angles P-C4'-P energy: -45.608
tors. eta vs tors. theta energy: -74.527
Dist. restrs. and SS energy: 3.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 368
Temperature: 1.285714
Total energy: -861.074775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -861.074775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -873.493138 (E_RNA)
where:
Base-Base interactions energy: -602.430
where: short stacking energy: -241.145
Base-Backbone interact. energy: -1.950
local terms energy: -269.112527
where:
bonds (distance) C4'-P energy: -49.233
bonds (distance) P-C4' energy: -52.103
flat angles C4'-P-C4' energy: -55.362
flat angles P-C4'-P energy: -47.907
tors. eta vs tors. theta energy: -64.508
Dist. restrs. and SS energy: 12.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -860.290168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -860.290168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -869.458566 (E_RNA)
where:
Base-Base interactions energy: -633.318
where: short stacking energy: -247.775
Base-Backbone interact. energy: -0.734
local terms energy: -235.407045
where:
bonds (distance) C4'-P energy: -48.529
bonds (distance) P-C4' energy: -48.980
flat angles C4'-P-C4' energy: -59.695
flat angles P-C4'-P energy: -26.574
tors. eta vs tors. theta energy: -51.629
Dist. restrs. and SS energy: 9.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -1251.279150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.279150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.282915 (E_RNA)
where:
Base-Base interactions energy: -884.549
where: short stacking energy: -359.996
Base-Backbone interact. energy: -1.154
local terms energy: -367.729075
where:
bonds (distance) C4'-P energy: -57.665
bonds (distance) P-C4' energy: -72.205
flat angles C4'-P-C4' energy: -83.032
flat angles P-C4'-P energy: -52.795
tors. eta vs tors. theta energy: -102.032
Dist. restrs. and SS energy: 2.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 369
Temperature: 0.964286
Total energy: -1184.826970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.826970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.168929 (E_RNA)
where:
Base-Base interactions energy: -831.448
where: short stacking energy: -348.141
Base-Backbone interact. energy: 0.153
local terms energy: -354.873892
where:
bonds (distance) C4'-P energy: -64.722
bonds (distance) P-C4' energy: -55.128
flat angles C4'-P-C4' energy: -82.135
flat angles P-C4'-P energy: -54.869
tors. eta vs tors. theta energy: -98.019
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: 3, replica: 5
=====================================
Write number: 369
Temperature: 1.028571
Total energy: -1133.877732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.877732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1136.714681 (E_RNA)
where:
Base-Base interactions energy: -787.901
where: short stacking energy: -325.617
Base-Backbone interact. energy: -1.914
local terms energy: -346.899240
where:
bonds (distance) C4'-P energy: -57.069
bonds (distance) P-C4' energy: -66.408
flat angles C4'-P-C4' energy: -74.758
flat angles P-C4'-P energy: -60.033
tors. eta vs tors. theta energy: -88.631
Dist. restrs. and SS energy: 2.837 (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: 1
=====================================
Write number: 369
Temperature: 1.092857
Total energy: -1100.276483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.276483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.166388 (E_RNA)
where:
Base-Base interactions energy: -783.280
where: short stacking energy: -316.132
Base-Backbone interact. energy: 0.633
local terms energy: -319.519878
where:
bonds (distance) C4'-P energy: -56.912
bonds (distance) P-C4' energy: -63.905
flat angles C4'-P-C4' energy: -69.342
flat angles P-C4'-P energy: -41.115
tors. eta vs tors. theta energy: -88.245
Dist. restrs. and SS energy: 1.890 (S_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: 369
Temperature: 1.157143
Total energy: -1101.899007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.899007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.799293 (E_RNA)
where:
Base-Base interactions energy: -805.774
where: short stacking energy: -331.809
Base-Backbone interact. energy: 1.002
local terms energy: -299.027295
where:
bonds (distance) C4'-P energy: -58.535
bonds (distance) P-C4' energy: -55.673
flat angles C4'-P-C4' energy: -62.066
flat angles P-C4'-P energy: -41.538
tors. eta vs tors. theta energy: -81.216
Dist. restrs. and SS energy: 1.900 (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: 6
=====================================
Write number: 369
Temperature: 1.221429
Total energy: -974.196056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.196056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.378743 (E_RNA)
where:
Base-Base interactions energy: -715.415
where: short stacking energy: -275.883
Base-Backbone interact. energy: 3.825
local terms energy: -265.788513
where:
bonds (distance) C4'-P energy: -40.148
bonds (distance) P-C4' energy: -53.509
flat angles C4'-P-C4' energy: -61.871
flat angles P-C4'-P energy: -43.550
tors. eta vs tors. theta energy: -66.711
Dist. restrs. and SS energy: 3.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 369
Temperature: 1.285714
Total energy: -914.014684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.014684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.677983 (E_RNA)
where:
Base-Base interactions energy: -643.977
where: short stacking energy: -258.038
Base-Backbone interact. energy: -1.714
local terms energy: -279.986992
where:
bonds (distance) C4'-P energy: -51.091
bonds (distance) P-C4' energy: -46.422
flat angles C4'-P-C4' energy: -68.564
flat angles P-C4'-P energy: -39.648
tors. eta vs tors. theta energy: -74.262
Dist. restrs. and SS energy: 11.663 (S_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: 369
Temperature: 1.350000
Total energy: -788.576719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -788.576719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.074198 (E_RNA)
where:
Base-Base interactions energy: -591.736
where: short stacking energy: -232.975
Base-Backbone interact. energy: -0.638
local terms energy: -204.700901
where:
bonds (distance) C4'-P energy: -34.328
bonds (distance) P-C4' energy: -47.673
flat angles C4'-P-C4' energy: -56.575
flat angles P-C4'-P energy: -21.496
tors. eta vs tors. theta energy: -44.630
Dist. restrs. and SS energy: 8.497 (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: 7
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -1245.981015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1245.981015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1247.754161 (E_RNA)
where:
Base-Base interactions energy: -874.769
where: short stacking energy: -375.321
Base-Backbone interact. energy: -1.514
local terms energy: -371.471264
where:
bonds (distance) C4'-P energy: -61.245
bonds (distance) P-C4' energy: -63.450
flat angles C4'-P-C4' energy: -83.327
flat angles P-C4'-P energy: -52.110
tors. eta vs tors. theta energy: -111.339
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: 2, replica: 4
=====================================
Write number: 370
Temperature: 0.964286
Total energy: -1198.857478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.857478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.815344 (E_RNA)
where:
Base-Base interactions energy: -850.377
where: short stacking energy: -363.147
Base-Backbone interact. energy: 0.996
local terms energy: -352.434224
where:
bonds (distance) C4'-P energy: -59.463
bonds (distance) P-C4' energy: -63.635
flat angles C4'-P-C4' energy: -80.315
flat angles P-C4'-P energy: -52.253
tors. eta vs tors. theta energy: -96.768
Dist. restrs. and SS energy: 2.958 (S_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: 370
Temperature: 1.028571
Total energy: -1134.993508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1134.993508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.781754 (E_RNA)
where:
Base-Base interactions energy: -800.799
where: short stacking energy: -337.025
Base-Backbone interact. energy: -2.918
local terms energy: -336.064201
where:
bonds (distance) C4'-P energy: -60.335
bonds (distance) P-C4' energy: -57.842
flat angles C4'-P-C4' energy: -69.665
flat angles P-C4'-P energy: -49.149
tors. eta vs tors. theta energy: -99.073
Dist. restrs. and SS energy: 4.788 (S_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: 370
Temperature: 1.092857
Total energy: -1122.674015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.674015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.633168 (E_RNA)
where:
Base-Base interactions energy: -789.637
where: short stacking energy: -320.879
Base-Backbone interact. energy: -0.420
local terms energy: -335.575619
where:
bonds (distance) C4'-P energy: -66.307
bonds (distance) P-C4' energy: -59.442
flat angles C4'-P-C4' energy: -73.431
flat angles P-C4'-P energy: -53.016
tors. eta vs tors. theta energy: -83.380
Dist. restrs. and SS energy: 2.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 370
Temperature: 1.157143
Total energy: -1089.443896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.443896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.070059 (E_RNA)
where:
Base-Base interactions energy: -771.222
where: short stacking energy: -313.671
Base-Backbone interact. energy: -2.723
local terms energy: -318.125378
where:
bonds (distance) C4'-P energy: -63.281
bonds (distance) P-C4' energy: -68.958
flat angles C4'-P-C4' energy: -66.907
flat angles P-C4'-P energy: -39.875
tors. eta vs tors. theta energy: -79.104
Dist. restrs. and SS energy: 2.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 370
Temperature: 1.221429
Total energy: -971.620666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -971.620666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.952263 (E_RNA)
where:
Base-Base interactions energy: -717.096
where: short stacking energy: -281.123
Base-Backbone interact. energy: -0.534
local terms energy: -256.321479
where:
bonds (distance) C4'-P energy: -47.956
bonds (distance) P-C4' energy: -57.579
flat angles C4'-P-C4' energy: -44.726
flat angles P-C4'-P energy: -41.926
tors. eta vs tors. theta energy: -64.135
Dist. restrs. and SS energy: 2.332 (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: 2
=====================================
Write number: 370
Temperature: 1.285714
Total energy: -885.446980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -885.446980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -893.518671 (E_RNA)
where:
Base-Base interactions energy: -639.605
where: short stacking energy: -267.565
Base-Backbone interact. energy: -1.512
local terms energy: -252.402399
where:
bonds (distance) C4'-P energy: -51.614
bonds (distance) P-C4' energy: -39.493
flat angles C4'-P-C4' energy: -53.789
flat angles P-C4'-P energy: -37.341
tors. eta vs tors. theta energy: -70.167
Dist. restrs. and SS energy: 8.072 (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: 8
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -812.490965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.490965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -825.507229 (E_RNA)
where:
Base-Base interactions energy: -568.867
where: short stacking energy: -229.568
Base-Backbone interact. energy: -1.848
local terms energy: -254.792145
where:
bonds (distance) C4'-P energy: -51.998
bonds (distance) P-C4' energy: -56.500
flat angles C4'-P-C4' energy: -57.917
flat angles P-C4'-P energy: -26.839
tors. eta vs tors. theta energy: -61.537
Dist. restrs. and SS energy: 13.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -1258.088305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.088305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1259.992491 (E_RNA)
where:
Base-Base interactions energy: -891.159
where: short stacking energy: -381.573
Base-Backbone interact. energy: -0.384
local terms energy: -368.448921
where:
bonds (distance) C4'-P energy: -57.529
bonds (distance) P-C4' energy: -75.176
flat angles C4'-P-C4' energy: -68.673
flat angles P-C4'-P energy: -60.571
tors. eta vs tors. theta energy: -106.499
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: 2, replica: 4
=====================================
Write number: 371
Temperature: 0.964286
Total energy: -1193.284846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.284846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.349311 (E_RNA)
where:
Base-Base interactions energy: -839.230
where: short stacking energy: -364.274
Base-Backbone interact. energy: -1.004
local terms energy: -355.115123
where:
bonds (distance) C4'-P energy: -51.171
bonds (distance) P-C4' energy: -68.693
flat angles C4'-P-C4' energy: -78.321
flat angles P-C4'-P energy: -53.327
tors. eta vs tors. theta energy: -103.604
Dist. restrs. and SS energy: 2.064 (S_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: 371
Temperature: 1.028571
Total energy: -1139.262984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.262984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.638948 (E_RNA)
where:
Base-Base interactions energy: -794.916
where: short stacking energy: -334.312
Base-Backbone interact. energy: -1.497
local terms energy: -346.225308
where:
bonds (distance) C4'-P energy: -58.770
bonds (distance) P-C4' energy: -74.168
flat angles C4'-P-C4' energy: -67.966
flat angles P-C4'-P energy: -50.988
tors. eta vs tors. theta energy: -94.334
Dist. restrs. and SS energy: 3.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 371
Temperature: 1.092857
Total energy: -1094.519542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.519542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.271182 (E_RNA)
where:
Base-Base interactions energy: -766.115
where: short stacking energy: -307.658
Base-Backbone interact. energy: 0.476
local terms energy: -330.632199
where:
bonds (distance) C4'-P energy: -67.756
bonds (distance) P-C4' energy: -64.562
flat angles C4'-P-C4' energy: -71.393
flat angles P-C4'-P energy: -46.324
tors. eta vs tors. theta energy: -80.597
Dist. restrs. and SS energy: 1.752 (S_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: 371
Temperature: 1.157143
Total energy: -1082.855272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.855272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1084.662313 (E_RNA)
where:
Base-Base interactions energy: -768.100
where: short stacking energy: -306.006
Base-Backbone interact. energy: -0.536
local terms energy: -316.026054
where:
bonds (distance) C4'-P energy: -58.507
bonds (distance) P-C4' energy: -61.568
flat angles C4'-P-C4' energy: -68.163
flat angles P-C4'-P energy: -49.919
tors. eta vs tors. theta energy: -77.870
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: 371
Temperature: 1.221429
Total energy: -1012.260866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1012.260866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1013.734626 (E_RNA)
where:
Base-Base interactions energy: -714.220
where: short stacking energy: -277.178
Base-Backbone interact. energy: 0.805
local terms energy: -300.682933
where:
bonds (distance) C4'-P energy: -60.591
bonds (distance) P-C4' energy: -68.012
flat angles C4'-P-C4' energy: -48.287
flat angles P-C4'-P energy: -47.665
tors. eta vs tors. theta energy: -76.128
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 371
Temperature: 1.285714
Total energy: -862.602272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -862.602272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.822458 (E_RNA)
where:
Base-Base interactions energy: -604.490
where: short stacking energy: -254.116
Base-Backbone interact. energy: -1.345
local terms energy: -266.986993
where:
bonds (distance) C4'-P energy: -43.334
bonds (distance) P-C4' energy: -57.513
flat angles C4'-P-C4' energy: -59.468
flat angles P-C4'-P energy: -41.105
tors. eta vs tors. theta energy: -65.566
Dist. restrs. and SS energy: 10.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -764.219095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.219095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.901345 (E_RNA)
where:
Base-Base interactions energy: -553.739
where: short stacking energy: -227.008
Base-Backbone interact. energy: -0.650
local terms energy: -224.513127
where:
bonds (distance) C4'-P energy: -36.833
bonds (distance) P-C4' energy: -58.131
flat angles C4'-P-C4' energy: -44.031
flat angles P-C4'-P energy: -39.625
tors. eta vs tors. theta energy: -45.894
Dist. restrs. and SS energy: 14.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -1281.668492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1281.668492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1283.181384 (E_RNA)
where:
Base-Base interactions energy: -910.318
where: short stacking energy: -387.982
Base-Backbone interact. energy: -1.041
local terms energy: -372.119509
where:
bonds (distance) C4'-P energy: -73.977
bonds (distance) P-C4' energy: -54.997
flat angles C4'-P-C4' energy: -78.688
flat angles P-C4'-P energy: -53.389
tors. eta vs tors. theta energy: -111.068
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 372
Temperature: 0.964286
Total energy: -1221.082410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.082410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.773156 (E_RNA)
where:
Base-Base interactions energy: -857.542
where: short stacking energy: -364.905
Base-Backbone interact. energy: 2.026
local terms energy: -367.257508
where:
bonds (distance) C4'-P energy: -71.029
bonds (distance) P-C4' energy: -61.493
flat angles C4'-P-C4' energy: -75.592
flat angles P-C4'-P energy: -59.263
tors. eta vs tors. theta energy: -99.882
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: 3, replica: 1
=====================================
Write number: 372
Temperature: 1.028571
Total energy: -1142.701728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.701728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.838303 (E_RNA)
where:
Base-Base interactions energy: -810.123
where: short stacking energy: -340.767
Base-Backbone interact. energy: -0.624
local terms energy: -334.091107
where:
bonds (distance) C4'-P energy: -60.413
bonds (distance) P-C4' energy: -60.782
flat angles C4'-P-C4' energy: -72.578
flat angles P-C4'-P energy: -47.083
tors. eta vs tors. theta energy: -93.235
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 372
Temperature: 1.092857
Total energy: -1106.628660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.628660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.151119 (E_RNA)
where:
Base-Base interactions energy: -791.889
where: short stacking energy: -316.535
Base-Backbone interact. energy: -0.996
local terms energy: -316.265926
where:
bonds (distance) C4'-P energy: -63.299
bonds (distance) P-C4' energy: -57.498
flat angles C4'-P-C4' energy: -61.580
flat angles P-C4'-P energy: -49.808
tors. eta vs tors. theta energy: -84.081
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 372
Temperature: 1.157143
Total energy: -1090.304684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.304684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.629490 (E_RNA)
where:
Base-Base interactions energy: -764.606
where: short stacking energy: -322.988
Base-Backbone interact. energy: -0.804
local terms energy: -327.219903
where:
bonds (distance) C4'-P energy: -61.268
bonds (distance) P-C4' energy: -59.400
flat angles C4'-P-C4' energy: -68.519
flat angles P-C4'-P energy: -46.657
tors. eta vs tors. theta energy: -91.376
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: 6, replica: 6
=====================================
Write number: 372
Temperature: 1.221429
Total energy: -1031.444467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.444467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.275326 (E_RNA)
where:
Base-Base interactions energy: -704.143
where: short stacking energy: -280.515
Base-Backbone interact. energy: 0.906
local terms energy: -330.039195
where:
bonds (distance) C4'-P energy: -62.505
bonds (distance) P-C4' energy: -63.469
flat angles C4'-P-C4' energy: -68.338
flat angles P-C4'-P energy: -51.532
tors. eta vs tors. theta energy: -84.195
Dist. restrs. and SS energy: 1.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 372
Temperature: 1.285714
Total energy: -891.303921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -891.303921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -906.074846 (E_RNA)
where:
Base-Base interactions energy: -609.916
where: short stacking energy: -252.924
Base-Backbone interact. energy: -1.695
local terms energy: -294.463726
where:
bonds (distance) C4'-P energy: -62.744
bonds (distance) P-C4' energy: -59.564
flat angles C4'-P-C4' energy: -67.440
flat angles P-C4'-P energy: -34.481
tors. eta vs tors. theta energy: -70.235
Dist. restrs. and SS energy: 14.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -794.602827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.602827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -810.311140 (E_RNA)
where:
Base-Base interactions energy: -549.814
where: short stacking energy: -214.604
Base-Backbone interact. energy: 5.950
local terms energy: -266.447428
where:
bonds (distance) C4'-P energy: -59.494
bonds (distance) P-C4' energy: -54.357
flat angles C4'-P-C4' energy: -54.106
flat angles P-C4'-P energy: -44.677
tors. eta vs tors. theta energy: -53.813
Dist. restrs. and SS energy: 15.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -1272.098393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.098393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.667022 (E_RNA)
where:
Base-Base interactions energy: -901.826
where: short stacking energy: -375.681
Base-Backbone interact. energy: -2.066
local terms energy: -369.775472
where:
bonds (distance) C4'-P energy: -62.466
bonds (distance) P-C4' energy: -66.742
flat angles C4'-P-C4' energy: -83.349
flat angles P-C4'-P energy: -52.753
tors. eta vs tors. theta energy: -104.465
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: 2, replica: 4
=====================================
Write number: 373
Temperature: 0.964286
Total energy: -1191.739092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.739092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.384175 (E_RNA)
where:
Base-Base interactions energy: -847.355
where: short stacking energy: -350.705
Base-Backbone interact. energy: -1.462
local terms energy: -344.566923
where:
bonds (distance) C4'-P energy: -59.670
bonds (distance) P-C4' energy: -60.157
flat angles C4'-P-C4' energy: -76.156
flat angles P-C4'-P energy: -51.003
tors. eta vs tors. theta energy: -97.580
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: 3, replica: 1
=====================================
Write number: 373
Temperature: 1.028571
Total energy: -1157.766953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.766953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1158.772672 (E_RNA)
where:
Base-Base interactions energy: -808.140
where: short stacking energy: -327.580
Base-Backbone interact. energy: -0.929
local terms energy: -349.703235
where:
bonds (distance) C4'-P energy: -56.995
bonds (distance) P-C4' energy: -58.658
flat angles C4'-P-C4' energy: -77.803
flat angles P-C4'-P energy: -61.229
tors. eta vs tors. theta energy: -95.019
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: 4, replica: 5
=====================================
Write number: 373
Temperature: 1.092857
Total energy: -1098.702926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.702926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.837283 (E_RNA)
where:
Base-Base interactions energy: -779.193
where: short stacking energy: -321.260
Base-Backbone interact. energy: -0.492
local terms energy: -321.152125
where:
bonds (distance) C4'-P energy: -59.859
bonds (distance) P-C4' energy: -57.713
flat angles C4'-P-C4' energy: -65.440
flat angles P-C4'-P energy: -49.138
tors. eta vs tors. theta energy: -89.003
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 373
Temperature: 1.157143
Total energy: -1105.127948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.127948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.356713 (E_RNA)
where:
Base-Base interactions energy: -773.154
where: short stacking energy: -321.642
Base-Backbone interact. energy: -0.086
local terms energy: -333.116582
where:
bonds (distance) C4'-P energy: -57.481
bonds (distance) P-C4' energy: -67.633
flat angles C4'-P-C4' energy: -75.910
flat angles P-C4'-P energy: -46.125
tors. eta vs tors. theta energy: -85.967
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: 6, replica: 6
=====================================
Write number: 373
Temperature: 1.221429
Total energy: -1020.686378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1020.686378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.684119 (E_RNA)
where:
Base-Base interactions energy: -727.364
where: short stacking energy: -296.479
Base-Backbone interact. energy: 2.099
local terms energy: -297.419419
where:
bonds (distance) C4'-P energy: -55.664
bonds (distance) P-C4' energy: -57.081
flat angles C4'-P-C4' energy: -60.380
flat angles P-C4'-P energy: -47.214
tors. eta vs tors. theta energy: -77.081
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: 2
=====================================
Write number: 373
Temperature: 1.285714
Total energy: -888.634981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -888.634981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -902.713567 (E_RNA)
where:
Base-Base interactions energy: -643.747
where: short stacking energy: -264.642
Base-Backbone interact. energy: -0.564
local terms energy: -258.402218
where:
bonds (distance) C4'-P energy: -53.379
bonds (distance) P-C4' energy: -51.234
flat angles C4'-P-C4' energy: -41.239
flat angles P-C4'-P energy: -40.955
tors. eta vs tors. theta energy: -71.595
Dist. restrs. and SS energy: 14.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -787.469245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.469245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.982301 (E_RNA)
where:
Base-Base interactions energy: -570.495
where: short stacking energy: -233.097
Base-Backbone interact. energy: -2.393
local terms energy: -225.094315
where:
bonds (distance) C4'-P energy: -24.956
bonds (distance) P-C4' energy: -60.694
flat angles C4'-P-C4' energy: -54.808
flat angles P-C4'-P energy: -33.420
tors. eta vs tors. theta energy: -51.216
Dist. restrs. and SS energy: 10.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -1268.192199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.192199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.931949 (E_RNA)
where:
Base-Base interactions energy: -897.804
where: short stacking energy: -384.295
Base-Backbone interact. energy: -1.444
local terms energy: -370.683993
where:
bonds (distance) C4'-P energy: -69.681
bonds (distance) P-C4' energy: -72.166
flat angles C4'-P-C4' energy: -73.472
flat angles P-C4'-P energy: -46.739
tors. eta vs tors. theta energy: -108.627
Dist. restrs. and SS energy: 1.740 (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: 4
=====================================
Write number: 374
Temperature: 0.964286
Total energy: -1193.703996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.703996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.452384 (E_RNA)
where:
Base-Base interactions energy: -852.287
where: short stacking energy: -362.256
Base-Backbone interact. energy: -0.673
local terms energy: -342.492433
where:
bonds (distance) C4'-P energy: -51.382
bonds (distance) P-C4' energy: -58.016
flat angles C4'-P-C4' energy: -78.147
flat angles P-C4'-P energy: -54.235
tors. eta vs tors. theta energy: -100.713
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 374
Temperature: 1.028571
Total energy: -1142.786947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.786947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1143.641936 (E_RNA)
where:
Base-Base interactions energy: -819.744
where: short stacking energy: -340.896
Base-Backbone interact. energy: -0.311
local terms energy: -323.586201
where:
bonds (distance) C4'-P energy: -44.729
bonds (distance) P-C4' energy: -64.401
flat angles C4'-P-C4' energy: -78.576
flat angles P-C4'-P energy: -40.092
tors. eta vs tors. theta energy: -95.789
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: 374
Temperature: 1.092857
Total energy: -1122.084222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.084222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.464371 (E_RNA)
where:
Base-Base interactions energy: -786.291
where: short stacking energy: -332.086
Base-Backbone interact. energy: 0.125
local terms energy: -337.299012
where:
bonds (distance) C4'-P energy: -68.041
bonds (distance) P-C4' energy: -57.206
flat angles C4'-P-C4' energy: -71.088
flat angles P-C4'-P energy: -45.419
tors. eta vs tors. theta energy: -95.546
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: 3
=====================================
Write number: 374
Temperature: 1.157143
Total energy: -1085.463061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.463061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.026399 (E_RNA)
where:
Base-Base interactions energy: -771.513
where: short stacking energy: -306.406
Base-Backbone interact. energy: 3.419
local terms energy: -318.933092
where:
bonds (distance) C4'-P energy: -53.689
bonds (distance) P-C4' energy: -49.150
flat angles C4'-P-C4' energy: -71.963
flat angles P-C4'-P energy: -54.385
tors. eta vs tors. theta energy: -89.745
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: 6
=====================================
Write number: 374
Temperature: 1.221429
Total energy: -1002.596188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.596188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1004.974766 (E_RNA)
where:
Base-Base interactions energy: -723.143
where: short stacking energy: -296.793
Base-Backbone interact. energy: -0.194
local terms energy: -281.637919
where:
bonds (distance) C4'-P energy: -50.792
bonds (distance) P-C4' energy: -42.010
flat angles C4'-P-C4' energy: -66.976
flat angles P-C4'-P energy: -39.554
tors. eta vs tors. theta energy: -82.305
Dist. restrs. and SS energy: 2.379 (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: 2
=====================================
Write number: 374
Temperature: 1.285714
Total energy: -886.382089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -886.382089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.886512 (E_RNA)
where:
Base-Base interactions energy: -645.585
where: short stacking energy: -257.880
Base-Backbone interact. energy: -1.660
local terms energy: -251.641844
where:
bonds (distance) C4'-P energy: -51.923
bonds (distance) P-C4' energy: -59.287
flat angles C4'-P-C4' energy: -41.444
flat angles P-C4'-P energy: -31.322
tors. eta vs tors. theta energy: -67.667
Dist. restrs. and SS energy: 12.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -798.437663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.437663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -807.863378 (E_RNA)
where:
Base-Base interactions energy: -560.195
where: short stacking energy: -210.708
Base-Backbone interact. energy: 4.258
local terms energy: -251.926019
where:
bonds (distance) C4'-P energy: -56.210
bonds (distance) P-C4' energy: -55.383
flat angles C4'-P-C4' energy: -57.055
flat angles P-C4'-P energy: -24.665
tors. eta vs tors. theta energy: -58.612
Dist. restrs. and SS energy: 9.426 (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: 7
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -1275.608748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.608748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.568193 (E_RNA)
where:
Base-Base interactions energy: -910.971
where: short stacking energy: -393.714
Base-Backbone interact. energy: -1.747
local terms energy: -364.849694
where:
bonds (distance) C4'-P energy: -70.793
bonds (distance) P-C4' energy: -53.917
flat angles C4'-P-C4' energy: -81.368
flat angles P-C4'-P energy: -54.340
tors. eta vs tors. theta energy: -104.431
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: 2, replica: 4
=====================================
Write number: 375
Temperature: 0.964286
Total energy: -1216.892878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1216.892878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1218.425592 (E_RNA)
where:
Base-Base interactions energy: -851.605
where: short stacking energy: -358.750
Base-Backbone interact. energy: -0.873
local terms energy: -365.948503
where:
bonds (distance) C4'-P energy: -65.766
bonds (distance) P-C4' energy: -59.970
flat angles C4'-P-C4' energy: -81.287
flat angles P-C4'-P energy: -56.986
tors. eta vs tors. theta energy: -101.941
Dist. restrs. and SS energy: 1.533 (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: 1
=====================================
Write number: 375
Temperature: 1.028571
Total energy: -1129.718420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.718420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.810733 (E_RNA)
where:
Base-Base interactions energy: -803.697
where: short stacking energy: -337.667
Base-Backbone interact. energy: -1.583
local terms energy: -326.530499
where:
bonds (distance) C4'-P energy: -59.498
bonds (distance) P-C4' energy: -49.086
flat angles C4'-P-C4' energy: -70.431
flat angles P-C4'-P energy: -48.595
tors. eta vs tors. theta energy: -98.919
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: 4, replica: 5
=====================================
Write number: 375
Temperature: 1.092857
Total energy: -1108.574858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.574858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.600572 (E_RNA)
where:
Base-Base interactions energy: -786.829
where: short stacking energy: -315.535
Base-Backbone interact. energy: 1.575
local terms energy: -325.345652
where:
bonds (distance) C4'-P energy: -62.312
bonds (distance) P-C4' energy: -58.770
flat angles C4'-P-C4' energy: -69.997
flat angles P-C4'-P energy: -46.587
tors. eta vs tors. theta energy: -87.680
Dist. restrs. and SS energy: 2.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 375
Temperature: 1.157143
Total energy: -1063.417008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.417008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.816473 (E_RNA)
where:
Base-Base interactions energy: -766.820
where: short stacking energy: -310.942
Base-Backbone interact. energy: 0.497
local terms energy: -301.494084
where:
bonds (distance) C4'-P energy: -57.018
bonds (distance) P-C4' energy: -54.482
flat angles C4'-P-C4' energy: -66.991
flat angles P-C4'-P energy: -43.854
tors. eta vs tors. theta energy: -79.148
Dist. restrs. and SS energy: 4.399 (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: 375
Temperature: 1.221429
Total energy: -993.620635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.620635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.008462 (E_RNA)
where:
Base-Base interactions energy: -703.408
where: short stacking energy: -288.421
Base-Backbone interact. energy: 1.361
local terms energy: -294.961112
where:
bonds (distance) C4'-P energy: -61.767
bonds (distance) P-C4' energy: -57.405
flat angles C4'-P-C4' energy: -61.855
flat angles P-C4'-P energy: -36.534
tors. eta vs tors. theta energy: -77.400
Dist. restrs. and SS energy: 3.388 (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: 2
=====================================
Write number: 375
Temperature: 1.285714
Total energy: -880.780121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -880.780121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -886.505902 (E_RNA)
where:
Base-Base interactions energy: -643.656
where: short stacking energy: -237.796
Base-Backbone interact. energy: -0.250
local terms energy: -242.599984
where:
bonds (distance) C4'-P energy: -32.603
bonds (distance) P-C4' energy: -49.163
flat angles C4'-P-C4' energy: -46.013
flat angles P-C4'-P energy: -39.563
tors. eta vs tors. theta energy: -75.257
Dist. restrs. and SS energy: 5.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -778.102321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.102321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -793.848867 (E_RNA)
where:
Base-Base interactions energy: -564.411
where: short stacking energy: -216.821
Base-Backbone interact. energy: -1.055
local terms energy: -228.383296
where:
bonds (distance) C4'-P energy: -43.920
bonds (distance) P-C4' energy: -57.814
flat angles C4'-P-C4' energy: -54.350
flat angles P-C4'-P energy: -28.356
tors. eta vs tors. theta energy: -43.944
Dist. restrs. and SS energy: 15.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -1252.026528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.026528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.403242 (E_RNA)
where:
Base-Base interactions energy: -885.471
where: short stacking energy: -383.440
Base-Backbone interact. energy: -1.525
local terms energy: -367.406903
where:
bonds (distance) C4'-P energy: -49.520
bonds (distance) P-C4' energy: -72.493
flat angles C4'-P-C4' energy: -77.556
flat angles P-C4'-P energy: -55.444
tors. eta vs tors. theta energy: -112.393
Dist. restrs. and SS energy: 2.377 (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: 4
=====================================
Write number: 376
Temperature: 0.964286
Total energy: -1191.274320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.274320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.171556 (E_RNA)
where:
Base-Base interactions energy: -836.315
where: short stacking energy: -357.694
Base-Backbone interact. energy: -1.126
local terms energy: -355.730278
where:
bonds (distance) C4'-P energy: -66.882
bonds (distance) P-C4' energy: -63.690
flat angles C4'-P-C4' energy: -74.578
flat angles P-C4'-P energy: -50.860
tors. eta vs tors. theta energy: -99.720
Dist. restrs. and SS energy: 1.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 376
Temperature: 1.028571
Total energy: -1142.929405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.929405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.651913 (E_RNA)
where:
Base-Base interactions energy: -802.759
where: short stacking energy: -331.124
Base-Backbone interact. energy: -1.240
local terms energy: -341.652622
where:
bonds (distance) C4'-P energy: -65.999
bonds (distance) P-C4' energy: -55.138
flat angles C4'-P-C4' energy: -75.924
flat angles P-C4'-P energy: -51.447
tors. eta vs tors. theta energy: -93.145
Dist. restrs. and SS energy: 2.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 376
Temperature: 1.092857
Total energy: -1114.916997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.916997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.603845 (E_RNA)
where:
Base-Base interactions energy: -796.829
where: short stacking energy: -331.685
Base-Backbone interact. energy: -1.266
local terms energy: -319.509609
where:
bonds (distance) C4'-P energy: -53.236
bonds (distance) P-C4' energy: -54.145
flat angles C4'-P-C4' energy: -69.568
flat angles P-C4'-P energy: -47.138
tors. eta vs tors. theta energy: -95.422
Dist. restrs. and SS energy: 2.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 376
Temperature: 1.157143
Total energy: -1070.769460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.769460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.996816 (E_RNA)
where:
Base-Base interactions energy: -735.753
where: short stacking energy: -305.180
Base-Backbone interact. energy: 1.817
local terms energy: -339.060663
where:
bonds (distance) C4'-P energy: -65.379
bonds (distance) P-C4' energy: -67.350
flat angles C4'-P-C4' energy: -70.467
flat angles P-C4'-P energy: -50.586
tors. eta vs tors. theta energy: -85.279
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 376
Temperature: 1.221429
Total energy: -1013.889998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.889998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.661039 (E_RNA)
where:
Base-Base interactions energy: -719.975
where: short stacking energy: -271.487
Base-Backbone interact. energy: -0.081
local terms energy: -295.605200
where:
bonds (distance) C4'-P energy: -66.202
bonds (distance) P-C4' energy: -53.963
flat angles C4'-P-C4' energy: -65.113
flat angles P-C4'-P energy: -43.056
tors. eta vs tors. theta energy: -67.271
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: 7, replica: 2
=====================================
Write number: 376
Temperature: 1.285714
Total energy: -894.772545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -894.772545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -901.018586 (E_RNA)
where:
Base-Base interactions energy: -649.616
where: short stacking energy: -268.467
Base-Backbone interact. energy: 0.279
local terms energy: -251.681556
where:
bonds (distance) C4'-P energy: -49.196
bonds (distance) P-C4' energy: -48.701
flat angles C4'-P-C4' energy: -54.688
flat angles P-C4'-P energy: -30.753
tors. eta vs tors. theta energy: -68.344
Dist. restrs. and SS energy: 6.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -807.389669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.389669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.376594 (E_RNA)
where:
Base-Base interactions energy: -583.843
where: short stacking energy: -209.874
Base-Backbone interact. energy: 7.467
local terms energy: -239.000579
where:
bonds (distance) C4'-P energy: -39.982
bonds (distance) P-C4' energy: -63.255
flat angles C4'-P-C4' energy: -55.699
flat angles P-C4'-P energy: -30.991
tors. eta vs tors. theta energy: -49.073
Dist. restrs. and SS energy: 7.987 (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: 7
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -1244.461638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.461638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.753569 (E_RNA)
where:
Base-Base interactions energy: -865.359
where: short stacking energy: -371.974
Base-Backbone interact. energy: -0.845
local terms energy: -379.549686
where:
bonds (distance) C4'-P energy: -66.151
bonds (distance) P-C4' energy: -67.126
flat angles C4'-P-C4' energy: -84.047
flat angles P-C4'-P energy: -58.542
tors. eta vs tors. theta energy: -103.684
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: 2, replica: 5
=====================================
Write number: 377
Temperature: 0.964286
Total energy: -1147.062861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.062861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.898259 (E_RNA)
where:
Base-Base interactions energy: -803.296
where: short stacking energy: -332.300
Base-Backbone interact. energy: -1.466
local terms energy: -346.136155
where:
bonds (distance) C4'-P energy: -66.311
bonds (distance) P-C4' energy: -65.950
flat angles C4'-P-C4' energy: -80.604
flat angles P-C4'-P energy: -40.582
tors. eta vs tors. theta energy: -92.689
Dist. restrs. and SS energy: 3.835 (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: 4
=====================================
Write number: 377
Temperature: 1.028571
Total energy: -1187.628978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.628978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.447865 (E_RNA)
where:
Base-Base interactions energy: -832.224
where: short stacking energy: -341.142
Base-Backbone interact. energy: -2.355
local terms energy: -353.868786
where:
bonds (distance) C4'-P energy: -63.806
bonds (distance) P-C4' energy: -62.465
flat angles C4'-P-C4' energy: -77.412
flat angles P-C4'-P energy: -49.730
tors. eta vs tors. theta energy: -100.456
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: 1
=====================================
Write number: 377
Temperature: 1.092857
Total energy: -1103.520382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.520382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.457449 (E_RNA)
where:
Base-Base interactions energy: -784.167
where: short stacking energy: -312.264
Base-Backbone interact. energy: -2.218
local terms energy: -319.072481
where:
bonds (distance) C4'-P energy: -59.554
bonds (distance) P-C4' energy: -63.544
flat angles C4'-P-C4' energy: -74.867
flat angles P-C4'-P energy: -32.379
tors. eta vs tors. theta energy: -88.728
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: 5, replica: 3
=====================================
Write number: 377
Temperature: 1.157143
Total energy: -1074.322556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.322556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.243141 (E_RNA)
where:
Base-Base interactions energy: -772.229
where: short stacking energy: -300.557
Base-Backbone interact. energy: -0.680
local terms energy: -302.334242
where:
bonds (distance) C4'-P energy: -59.296
bonds (distance) P-C4' energy: -60.778
flat angles C4'-P-C4' energy: -58.732
flat angles P-C4'-P energy: -45.270
tors. eta vs tors. theta energy: -78.258
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: 6
=====================================
Write number: 377
Temperature: 1.221429
Total energy: -979.319928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.319928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -983.201818 (E_RNA)
where:
Base-Base interactions energy: -713.509
where: short stacking energy: -274.632
Base-Backbone interact. energy: -0.010
local terms energy: -269.682419
where:
bonds (distance) C4'-P energy: -37.003
bonds (distance) P-C4' energy: -64.004
flat angles C4'-P-C4' energy: -55.715
flat angles P-C4'-P energy: -38.724
tors. eta vs tors. theta energy: -74.236
Dist. restrs. and SS energy: 3.882 (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: 2
=====================================
Write number: 377
Temperature: 1.285714
Total energy: -898.662525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -898.662525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -910.303219 (E_RNA)
where:
Base-Base interactions energy: -665.340
where: short stacking energy: -253.975
Base-Backbone interact. energy: -0.516
local terms energy: -244.447393
where:
bonds (distance) C4'-P energy: -39.316
bonds (distance) P-C4' energy: -49.682
flat angles C4'-P-C4' energy: -50.709
flat angles P-C4'-P energy: -32.170
tors. eta vs tors. theta energy: -72.570
Dist. restrs. and SS energy: 11.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -800.394040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.394040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -813.086757 (E_RNA)
where:
Base-Base interactions energy: -568.498
where: short stacking energy: -224.853
Base-Backbone interact. energy: 2.056
local terms energy: -246.644756
where:
bonds (distance) C4'-P energy: -62.178
bonds (distance) P-C4' energy: -50.676
flat angles C4'-P-C4' energy: -53.763
flat angles P-C4'-P energy: -23.625
tors. eta vs tors. theta energy: -56.403
Dist. restrs. and SS energy: 12.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -1246.266410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.266410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.035863 (E_RNA)
where:
Base-Base interactions energy: -870.544
where: short stacking energy: -357.525
Base-Backbone interact. energy: -0.962
local terms energy: -376.529597
where:
bonds (distance) C4'-P energy: -75.288
bonds (distance) P-C4' energy: -66.994
flat angles C4'-P-C4' energy: -79.172
flat angles P-C4'-P energy: -55.070
tors. eta vs tors. theta energy: -100.006
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 378
Temperature: 0.964286
Total energy: -1178.635328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.635328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.147183 (E_RNA)
where:
Base-Base interactions energy: -829.501
where: short stacking energy: -355.130
Base-Backbone interact. energy: 0.311
local terms energy: -351.957040
where:
bonds (distance) C4'-P energy: -66.111
bonds (distance) P-C4' energy: -60.732
flat angles C4'-P-C4' energy: -74.656
flat angles P-C4'-P energy: -51.584
tors. eta vs tors. theta energy: -98.875
Dist. restrs. and SS energy: 2.512 (S_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: 378
Temperature: 1.028571
Total energy: -1154.327893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.327893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.761419 (E_RNA)
where:
Base-Base interactions energy: -819.980
where: short stacking energy: -345.049
Base-Backbone interact. energy: -1.224
local terms energy: -334.556476
where:
bonds (distance) C4'-P energy: -59.234
bonds (distance) P-C4' energy: -66.609
flat angles C4'-P-C4' energy: -74.235
flat angles P-C4'-P energy: -38.243
tors. eta vs tors. theta energy: -96.236
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: 4, replica: 1
=====================================
Write number: 378
Temperature: 1.092857
Total energy: -1109.877638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.877638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1111.600045 (E_RNA)
where:
Base-Base interactions energy: -790.812
where: short stacking energy: -321.539
Base-Backbone interact. energy: -0.029
local terms energy: -320.759571
where:
bonds (distance) C4'-P energy: -60.354
bonds (distance) P-C4' energy: -54.014
flat angles C4'-P-C4' energy: -73.133
flat angles P-C4'-P energy: -46.744
tors. eta vs tors. theta energy: -86.515
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: 3
=====================================
Write number: 378
Temperature: 1.157143
Total energy: -1102.617602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.617602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.139018 (E_RNA)
where:
Base-Base interactions energy: -798.450
where: short stacking energy: -317.960
Base-Backbone interact. energy: -0.060
local terms energy: -306.629800
where:
bonds (distance) C4'-P energy: -49.000
bonds (distance) P-C4' energy: -60.067
flat angles C4'-P-C4' energy: -66.517
flat angles P-C4'-P energy: -47.886
tors. eta vs tors. theta energy: -83.159
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: 6, replica: 6
=====================================
Write number: 378
Temperature: 1.221429
Total energy: -1002.102921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.102921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1008.076258 (E_RNA)
where:
Base-Base interactions energy: -701.491
where: short stacking energy: -278.076
Base-Backbone interact. energy: 0.878
local terms energy: -307.463498
where:
bonds (distance) C4'-P energy: -63.696
bonds (distance) P-C4' energy: -68.434
flat angles C4'-P-C4' energy: -57.196
flat angles P-C4'-P energy: -45.924
tors. eta vs tors. theta energy: -72.213
Dist. restrs. and SS energy: 5.973 (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: 2
=====================================
Write number: 378
Temperature: 1.285714
Total energy: -933.028483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.028483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -939.728087 (E_RNA)
where:
Base-Base interactions energy: -676.092
where: short stacking energy: -254.601
Base-Backbone interact. energy: 2.036
local terms energy: -265.671468
where:
bonds (distance) C4'-P energy: -40.774
bonds (distance) P-C4' energy: -58.465
flat angles C4'-P-C4' energy: -56.864
flat angles P-C4'-P energy: -42.529
tors. eta vs tors. theta energy: -67.039
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: 8, replica: 8
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -749.116684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.116684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -760.445681 (E_RNA)
where:
Base-Base interactions energy: -547.498
where: short stacking energy: -196.753
Base-Backbone interact. energy: 5.477
local terms energy: -218.424443
where:
bonds (distance) C4'-P energy: -57.084
bonds (distance) P-C4' energy: -51.853
flat angles C4'-P-C4' energy: -47.331
flat angles P-C4'-P energy: -22.855
tors. eta vs tors. theta energy: -39.301
Dist. restrs. and SS energy: 11.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -1261.532303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.532303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.458564 (E_RNA)
where:
Base-Base interactions energy: -892.651
where: short stacking energy: -366.123
Base-Backbone interact. energy: -1.329
local terms energy: -369.478768
where:
bonds (distance) C4'-P energy: -65.402
bonds (distance) P-C4' energy: -71.179
flat angles C4'-P-C4' energy: -72.344
flat angles P-C4'-P energy: -57.392
tors. eta vs tors. theta energy: -103.161
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 379
Temperature: 0.964286
Total energy: -1183.216971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.216971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.580724 (E_RNA)
where:
Base-Base interactions energy: -828.378
where: short stacking energy: -354.123
Base-Backbone interact. energy: -0.661
local terms energy: -355.542130
where:
bonds (distance) C4'-P energy: -61.962
bonds (distance) P-C4' energy: -63.098
flat angles C4'-P-C4' energy: -76.890
flat angles P-C4'-P energy: -54.032
tors. eta vs tors. theta energy: -99.559
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 379
Temperature: 1.028571
Total energy: -1175.201870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.201870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.666514 (E_RNA)
where:
Base-Base interactions energy: -833.313
where: short stacking energy: -339.868
Base-Backbone interact. energy: 0.985
local terms energy: -345.338578
where:
bonds (distance) C4'-P energy: -65.844
bonds (distance) P-C4' energy: -64.776
flat angles C4'-P-C4' energy: -66.511
flat angles P-C4'-P energy: -48.704
tors. eta vs tors. theta energy: -99.503
Dist. restrs. and SS energy: 2.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 379
Temperature: 1.092857
Total energy: -1116.088253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.088253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.921154 (E_RNA)
where:
Base-Base interactions energy: -794.157
where: short stacking energy: -320.028
Base-Backbone interact. energy: 0.139
local terms energy: -323.903032
where:
bonds (distance) C4'-P energy: -57.172
bonds (distance) P-C4' energy: -56.238
flat angles C4'-P-C4' energy: -77.842
flat angles P-C4'-P energy: -40.981
tors. eta vs tors. theta energy: -91.670
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: 3
=====================================
Write number: 379
Temperature: 1.157143
Total energy: -1064.580498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.580498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.006131 (E_RNA)
where:
Base-Base interactions energy: -764.376
where: short stacking energy: -299.135
Base-Backbone interact. energy: 1.572
local terms energy: -303.202111
where:
bonds (distance) C4'-P energy: -54.491
bonds (distance) P-C4' energy: -62.646
flat angles C4'-P-C4' energy: -68.439
flat angles P-C4'-P energy: -39.738
tors. eta vs tors. theta energy: -77.888
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: 6
=====================================
Write number: 379
Temperature: 1.221429
Total energy: -989.070712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.070712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.997344 (E_RNA)
where:
Base-Base interactions energy: -726.314
where: short stacking energy: -293.644
Base-Backbone interact. energy: 4.022
local terms energy: -271.705937
where:
bonds (distance) C4'-P energy: -43.659
bonds (distance) P-C4' energy: -52.505
flat angles C4'-P-C4' energy: -61.932
flat angles P-C4'-P energy: -38.797
tors. eta vs tors. theta energy: -74.813
Dist. restrs. and SS energy: 4.927 (S_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: 379
Temperature: 1.285714
Total energy: -878.250020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -878.250020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -883.227504 (E_RNA)
where:
Base-Base interactions energy: -633.733
where: short stacking energy: -241.703
Base-Backbone interact. energy: -1.002
local terms energy: -248.492167
where:
bonds (distance) C4'-P energy: -52.044
bonds (distance) P-C4' energy: -44.839
flat angles C4'-P-C4' energy: -57.094
flat angles P-C4'-P energy: -29.211
tors. eta vs tors. theta energy: -65.305
Dist. restrs. and SS energy: 4.977 (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: 8
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -808.582733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.582733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.712786 (E_RNA)
where:
Base-Base interactions energy: -590.395
where: short stacking energy: -241.558
Base-Backbone interact. energy: -1.388
local terms energy: -232.929229
where:
bonds (distance) C4'-P energy: -56.854
bonds (distance) P-C4' energy: -39.528
flat angles C4'-P-C4' energy: -53.962
flat angles P-C4'-P energy: -30.206
tors. eta vs tors. theta energy: -52.379
Dist. restrs. and SS energy: 16.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -1283.582978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.582978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.823389 (E_RNA)
where:
Base-Base interactions energy: -899.841
where: short stacking energy: -378.422
Base-Backbone interact. energy: -0.971
local terms energy: -385.799024
where:
bonds (distance) C4'-P energy: -60.771
bonds (distance) P-C4' energy: -77.646
flat angles C4'-P-C4' energy: -78.059
flat angles P-C4'-P energy: -58.386
tors. eta vs tors. theta energy: -110.937
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 380
Temperature: 0.964286
Total energy: -1166.938153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.938153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.657413 (E_RNA)
where:
Base-Base interactions energy: -820.079
where: short stacking energy: -359.931
Base-Backbone interact. energy: -0.296
local terms energy: -348.282541
where:
bonds (distance) C4'-P energy: -57.886
bonds (distance) P-C4' energy: -71.029
flat angles C4'-P-C4' energy: -79.079
flat angles P-C4'-P energy: -43.875
tors. eta vs tors. theta energy: -96.413
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: 3, replica: 4
=====================================
Write number: 380
Temperature: 1.028571
Total energy: -1182.466661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.466661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.200080 (E_RNA)
where:
Base-Base interactions energy: -831.976
where: short stacking energy: -350.747
Base-Backbone interact. energy: -1.126
local terms energy: -351.098409
where:
bonds (distance) C4'-P energy: -62.116
bonds (distance) P-C4' energy: -58.020
flat angles C4'-P-C4' energy: -74.399
flat angles P-C4'-P energy: -53.602
tors. eta vs tors. theta energy: -102.961
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 380
Temperature: 1.092857
Total energy: -1097.533869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.533869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.668545 (E_RNA)
where:
Base-Base interactions energy: -777.547
where: short stacking energy: -310.488
Base-Backbone interact. energy: -0.627
local terms energy: -320.494829
where:
bonds (distance) C4'-P energy: -61.692
bonds (distance) P-C4' energy: -58.418
flat angles C4'-P-C4' energy: -69.539
flat angles P-C4'-P energy: -46.062
tors. eta vs tors. theta energy: -84.783
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: 5, replica: 3
=====================================
Write number: 380
Temperature: 1.157143
Total energy: -1087.277984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.277984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.593556 (E_RNA)
where:
Base-Base interactions energy: -777.127
where: short stacking energy: -301.912
Base-Backbone interact. energy: 1.023
local terms energy: -312.489807
where:
bonds (distance) C4'-P energy: -53.287
bonds (distance) P-C4' energy: -62.949
flat angles C4'-P-C4' energy: -64.285
flat angles P-C4'-P energy: -50.503
tors. eta vs tors. theta energy: -81.465
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: 6, replica: 6
=====================================
Write number: 380
Temperature: 1.221429
Total energy: -1024.961286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.961286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.591146 (E_RNA)
where:
Base-Base interactions energy: -733.789
where: short stacking energy: -305.818
Base-Backbone interact. energy: -0.623
local terms energy: -294.179105
where:
bonds (distance) C4'-P energy: -50.622
bonds (distance) P-C4' energy: -58.178
flat angles C4'-P-C4' energy: -75.281
flat angles P-C4'-P energy: -38.211
tors. eta vs tors. theta energy: -71.888
Dist. restrs. and SS energy: 3.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 380
Temperature: 1.285714
Total energy: -874.903308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -874.903308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.875334 (E_RNA)
where:
Base-Base interactions energy: -629.315
where: short stacking energy: -255.295
Base-Backbone interact. energy: 1.562
local terms energy: -260.121798
where:
bonds (distance) C4'-P energy: -53.488
bonds (distance) P-C4' energy: -60.024
flat angles C4'-P-C4' energy: -59.129
flat angles P-C4'-P energy: -30.695
tors. eta vs tors. theta energy: -56.787
Dist. restrs. and SS energy: 12.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -793.044259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.044259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.717871 (E_RNA)
where:
Base-Base interactions energy: -554.956
where: short stacking energy: -214.306
Base-Backbone interact. energy: -1.210
local terms energy: -253.551930
where:
bonds (distance) C4'-P energy: -56.058
bonds (distance) P-C4' energy: -58.468
flat angles C4'-P-C4' energy: -62.353
flat angles P-C4'-P energy: -21.026
tors. eta vs tors. theta energy: -55.647
Dist. restrs. and SS energy: 16.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -1249.428573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.428573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.905271 (E_RNA)
where:
Base-Base interactions energy: -876.017
where: short stacking energy: -351.046
Base-Backbone interact. energy: -0.931
local terms energy: -373.956942
where:
bonds (distance) C4'-P energy: -63.493
bonds (distance) P-C4' energy: -77.751
flat angles C4'-P-C4' energy: -73.328
flat angles P-C4'-P energy: -58.680
tors. eta vs tors. theta energy: -100.705
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: 2, replica: 5
=====================================
Write number: 381
Temperature: 0.964286
Total energy: -1178.725562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.725562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.434477 (E_RNA)
where:
Base-Base interactions energy: -831.254
where: short stacking energy: -346.104
Base-Backbone interact. energy: 0.235
local terms energy: -349.415295
where:
bonds (distance) C4'-P energy: -66.514
bonds (distance) P-C4' energy: -62.202
flat angles C4'-P-C4' energy: -76.229
flat angles P-C4'-P energy: -40.273
tors. eta vs tors. theta energy: -104.198
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: 3, replica: 4
=====================================
Write number: 381
Temperature: 1.028571
Total energy: -1180.075477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.075477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.880954 (E_RNA)
where:
Base-Base interactions energy: -820.946
where: short stacking energy: -341.254
Base-Backbone interact. energy: -2.111
local terms energy: -358.823408
where:
bonds (distance) C4'-P energy: -66.257
bonds (distance) P-C4' energy: -73.996
flat angles C4'-P-C4' energy: -72.158
flat angles P-C4'-P energy: -52.198
tors. eta vs tors. theta energy: -94.214
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: 4, replica: 1
=====================================
Write number: 381
Temperature: 1.092857
Total energy: -1137.431946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.431946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.855737 (E_RNA)
where:
Base-Base interactions energy: -804.176
where: short stacking energy: -318.851
Base-Backbone interact. energy: -1.692
local terms energy: -332.988027
where:
bonds (distance) C4'-P energy: -56.557
bonds (distance) P-C4' energy: -64.002
flat angles C4'-P-C4' energy: -69.687
flat angles P-C4'-P energy: -48.496
tors. eta vs tors. theta energy: -94.246
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: 5, replica: 3
=====================================
Write number: 381
Temperature: 1.157143
Total energy: -1070.152886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.152886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.804445 (E_RNA)
where:
Base-Base interactions energy: -769.158
where: short stacking energy: -310.113
Base-Backbone interact. energy: 6.100
local terms energy: -308.746192
where:
bonds (distance) C4'-P energy: -47.693
bonds (distance) P-C4' energy: -55.301
flat angles C4'-P-C4' energy: -68.330
flat angles P-C4'-P energy: -50.579
tors. eta vs tors. theta energy: -86.843
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: 6
=====================================
Write number: 381
Temperature: 1.221429
Total energy: -1001.155423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1001.155423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1003.492013 (E_RNA)
where:
Base-Base interactions energy: -706.333
where: short stacking energy: -273.677
Base-Backbone interact. energy: -1.051
local terms energy: -296.107135
where:
bonds (distance) C4'-P energy: -51.664
bonds (distance) P-C4' energy: -67.390
flat angles C4'-P-C4' energy: -63.012
flat angles P-C4'-P energy: -44.210
tors. eta vs tors. theta energy: -69.830
Dist. restrs. and SS energy: 2.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 381
Temperature: 1.285714
Total energy: -899.970403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -899.970403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -905.639065 (E_RNA)
where:
Base-Base interactions energy: -665.558
where: short stacking energy: -253.318
Base-Backbone interact. energy: 2.664
local terms energy: -242.744567
where:
bonds (distance) C4'-P energy: -40.270
bonds (distance) P-C4' energy: -41.057
flat angles C4'-P-C4' energy: -53.486
flat angles P-C4'-P energy: -39.210
tors. eta vs tors. theta energy: -68.722
Dist. restrs. and SS energy: 5.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -797.223524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.223524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.076395 (E_RNA)
where:
Base-Base interactions energy: -579.381
where: short stacking energy: -231.472
Base-Backbone interact. energy: 3.901
local terms energy: -233.595546
where:
bonds (distance) C4'-P energy: -43.588
bonds (distance) P-C4' energy: -61.440
flat angles C4'-P-C4' energy: -55.374
flat angles P-C4'-P energy: -26.601
tors. eta vs tors. theta energy: -46.592
Dist. restrs. and SS energy: 11.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -1254.837002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.837002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.730132 (E_RNA)
where:
Base-Base interactions energy: -882.583
where: short stacking energy: -382.403
Base-Backbone interact. energy: -0.142
local terms energy: -374.004468
where:
bonds (distance) C4'-P energy: -59.702
bonds (distance) P-C4' energy: -67.906
flat angles C4'-P-C4' energy: -80.713
flat angles P-C4'-P energy: -56.862
tors. eta vs tors. theta energy: -108.821
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: 5
=====================================
Write number: 382
Temperature: 0.964286
Total energy: -1183.688140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.688140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.474345 (E_RNA)
where:
Base-Base interactions energy: -813.594
where: short stacking energy: -353.331
Base-Backbone interact. energy: -0.284
local terms energy: -371.597018
where:
bonds (distance) C4'-P energy: -63.124
bonds (distance) P-C4' energy: -71.109
flat angles C4'-P-C4' energy: -83.830
flat angles P-C4'-P energy: -51.639
tors. eta vs tors. theta energy: -101.895
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: 3, replica: 4
=====================================
Write number: 382
Temperature: 1.028571
Total energy: -1172.120023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.120023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.849045 (E_RNA)
where:
Base-Base interactions energy: -826.640
where: short stacking energy: -341.210
Base-Backbone interact. energy: -0.614
local terms energy: -346.594823
where:
bonds (distance) C4'-P energy: -64.774
bonds (distance) P-C4' energy: -66.314
flat angles C4'-P-C4' energy: -74.873
flat angles P-C4'-P energy: -47.811
tors. eta vs tors. theta energy: -92.822
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 382
Temperature: 1.092857
Total energy: -1105.131338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.131338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.781443 (E_RNA)
where:
Base-Base interactions energy: -773.925
where: short stacking energy: -319.808
Base-Backbone interact. energy: -1.067
local terms energy: -331.789131
where:
bonds (distance) C4'-P energy: -53.034
bonds (distance) P-C4' energy: -58.585
flat angles C4'-P-C4' energy: -72.443
flat angles P-C4'-P energy: -53.857
tors. eta vs tors. theta energy: -93.871
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: 5, replica: 3
=====================================
Write number: 382
Temperature: 1.157143
Total energy: -1072.855109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.855109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.944079 (E_RNA)
where:
Base-Base interactions energy: -763.911
where: short stacking energy: -311.921
Base-Backbone interact. energy: -1.590
local terms energy: -307.442680
where:
bonds (distance) C4'-P energy: -61.832
bonds (distance) P-C4' energy: -52.325
flat angles C4'-P-C4' energy: -64.458
flat angles P-C4'-P energy: -41.471
tors. eta vs tors. theta energy: -87.357
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 382
Temperature: 1.221429
Total energy: -990.492765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.492765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -992.858229 (E_RNA)
where:
Base-Base interactions energy: -699.011
where: short stacking energy: -262.641
Base-Backbone interact. energy: 3.076
local terms energy: -296.923820
where:
bonds (distance) C4'-P energy: -55.240
bonds (distance) P-C4' energy: -47.450
flat angles C4'-P-C4' energy: -70.956
flat angles P-C4'-P energy: -47.521
tors. eta vs tors. theta energy: -75.756
Dist. restrs. and SS energy: 2.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 382
Temperature: 1.285714
Total energy: -900.256248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -900.256248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -911.708198 (E_RNA)
where:
Base-Base interactions energy: -642.652
where: short stacking energy: -242.306
Base-Backbone interact. energy: -1.182
local terms energy: -267.874471
where:
bonds (distance) C4'-P energy: -41.725
bonds (distance) P-C4' energy: -54.169
flat angles C4'-P-C4' energy: -67.624
flat angles P-C4'-P energy: -39.644
tors. eta vs tors. theta energy: -64.713
Dist. restrs. and SS energy: 11.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -789.890735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -789.890735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.825961 (E_RNA)
where:
Base-Base interactions energy: -558.438
where: short stacking energy: -219.619
Base-Backbone interact. energy: 0.304
local terms energy: -247.692627
where:
bonds (distance) C4'-P energy: -46.603
bonds (distance) P-C4' energy: -69.946
flat angles C4'-P-C4' energy: -51.822
flat angles P-C4'-P energy: -34.808
tors. eta vs tors. theta energy: -44.515
Dist. restrs. and SS energy: 15.935 (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: 383
Temperature: 0.900000
Total energy: -1250.149198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.149198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.393627 (E_RNA)
where:
Base-Base interactions energy: -879.547
where: short stacking energy: -370.493
Base-Backbone interact. energy: -0.824
local terms energy: -373.344506
where:
bonds (distance) C4'-P energy: -58.699
bonds (distance) P-C4' energy: -77.699
flat angles C4'-P-C4' energy: -77.631
flat angles P-C4'-P energy: -52.351
tors. eta vs tors. theta energy: -106.964
Dist. restrs. and SS energy: 1.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 383
Temperature: 0.964286
Total energy: -1168.694681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.694681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.802553 (E_RNA)
where:
Base-Base interactions energy: -819.542
where: short stacking energy: -359.857
Base-Backbone interact. energy: -0.377
local terms energy: -349.883131
where:
bonds (distance) C4'-P energy: -67.856
bonds (distance) P-C4' energy: -61.162
flat angles C4'-P-C4' energy: -73.138
flat angles P-C4'-P energy: -45.205
tors. eta vs tors. theta energy: -102.523
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: 3, replica: 4
=====================================
Write number: 383
Temperature: 1.028571
Total energy: -1173.604686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.604686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.663290 (E_RNA)
where:
Base-Base interactions energy: -828.944
where: short stacking energy: -341.783
Base-Backbone interact. energy: -1.039
local terms energy: -345.680471
where:
bonds (distance) C4'-P energy: -63.035
bonds (distance) P-C4' energy: -64.988
flat angles C4'-P-C4' energy: -73.407
flat angles P-C4'-P energy: -48.356
tors. eta vs tors. theta energy: -95.895
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: 4, replica: 1
=====================================
Write number: 383
Temperature: 1.092857
Total energy: -1113.156798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.156798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.513335 (E_RNA)
where:
Base-Base interactions energy: -781.931
where: short stacking energy: -314.374
Base-Backbone interact. energy: -0.435
local terms energy: -332.147297
where:
bonds (distance) C4'-P energy: -63.985
bonds (distance) P-C4' energy: -65.928
flat angles C4'-P-C4' energy: -70.358
flat angles P-C4'-P energy: -46.060
tors. eta vs tors. theta energy: -85.816
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: 3
=====================================
Write number: 383
Temperature: 1.157143
Total energy: -1070.628508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.628508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.252176 (E_RNA)
where:
Base-Base interactions energy: -765.973
where: short stacking energy: -319.992
Base-Backbone interact. energy: -0.865
local terms energy: -306.414605
where:
bonds (distance) C4'-P energy: -58.109
bonds (distance) P-C4' energy: -51.555
flat angles C4'-P-C4' energy: -68.089
flat angles P-C4'-P energy: -39.717
tors. eta vs tors. theta energy: -88.945
Dist. restrs. and SS energy: 2.624 (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: 6
=====================================
Write number: 383
Temperature: 1.221429
Total energy: -973.262644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.262644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.364403 (E_RNA)
where:
Base-Base interactions energy: -687.646
where: short stacking energy: -286.295
Base-Backbone interact. energy: -1.070
local terms energy: -290.648143
where:
bonds (distance) C4'-P energy: -51.220
bonds (distance) P-C4' energy: -57.903
flat angles C4'-P-C4' energy: -58.647
flat angles P-C4'-P energy: -51.177
tors. eta vs tors. theta energy: -71.702
Dist. restrs. and SS energy: 6.102 (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: 2
=====================================
Write number: 383
Temperature: 1.285714
Total energy: -929.622540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.622540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -934.730453 (E_RNA)
where:
Base-Base interactions energy: -652.762
where: short stacking energy: -259.484
Base-Backbone interact. energy: -0.130
local terms energy: -281.838499
where:
bonds (distance) C4'-P energy: -46.238
bonds (distance) P-C4' energy: -68.116
flat angles C4'-P-C4' energy: -53.208
flat angles P-C4'-P energy: -44.740
tors. eta vs tors. theta energy: -69.536
Dist. restrs. and SS energy: 5.108 (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: 8
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -779.781895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.781895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.294651 (E_RNA)
where:
Base-Base interactions energy: -572.369
where: short stacking energy: -208.317
Base-Backbone interact. energy: 1.372
local terms energy: -221.298504
where:
bonds (distance) C4'-P energy: -42.920
bonds (distance) P-C4' energy: -52.297
flat angles C4'-P-C4' energy: -50.607
flat angles P-C4'-P energy: -24.970
tors. eta vs tors. theta energy: -50.505
Dist. restrs. and SS energy: 12.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -1250.664003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.664003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.059757 (E_RNA)
where:
Base-Base interactions energy: -895.028
where: short stacking energy: -377.511
Base-Backbone interact. energy: 0.099
local terms energy: -357.131673
where:
bonds (distance) C4'-P energy: -59.732
bonds (distance) P-C4' energy: -61.048
flat angles C4'-P-C4' energy: -77.798
flat angles P-C4'-P energy: -55.140
tors. eta vs tors. theta energy: -103.413
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: 2, replica: 5
=====================================
Write number: 384
Temperature: 0.964286
Total energy: -1185.789868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.789868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.503129 (E_RNA)
where:
Base-Base interactions energy: -827.119
where: short stacking energy: -352.229
Base-Backbone interact. energy: -2.673
local terms energy: -357.711136
where:
bonds (distance) C4'-P energy: -63.748
bonds (distance) P-C4' energy: -62.596
flat angles C4'-P-C4' energy: -77.106
flat angles P-C4'-P energy: -56.717
tors. eta vs tors. theta energy: -97.543
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: 3, replica: 4
=====================================
Write number: 384
Temperature: 1.028571
Total energy: -1173.273941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.273941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.352410 (E_RNA)
where:
Base-Base interactions energy: -813.753
where: short stacking energy: -322.043
Base-Backbone interact. energy: -1.254
local terms energy: -361.345938
where:
bonds (distance) C4'-P energy: -71.777
bonds (distance) P-C4' energy: -71.660
flat angles C4'-P-C4' energy: -74.044
flat angles P-C4'-P energy: -42.834
tors. eta vs tors. theta energy: -101.031
Dist. restrs. and SS energy: 3.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 384
Temperature: 1.092857
Total energy: -1095.320794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.320794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.262936 (E_RNA)
where:
Base-Base interactions energy: -755.285
where: short stacking energy: -319.624
Base-Backbone interact. energy: -0.777
local terms energy: -341.200782
where:
bonds (distance) C4'-P energy: -63.174
bonds (distance) P-C4' energy: -67.727
flat angles C4'-P-C4' energy: -69.554
flat angles P-C4'-P energy: -43.869
tors. eta vs tors. theta energy: -96.877
Dist. restrs. and SS energy: 1.942 (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: 3
=====================================
Write number: 384
Temperature: 1.157143
Total energy: -1106.114132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.114132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.074186 (E_RNA)
where:
Base-Base interactions energy: -773.366
where: short stacking energy: -310.024
Base-Backbone interact. energy: -0.816
local terms energy: -332.892725
where:
bonds (distance) C4'-P energy: -67.430
bonds (distance) P-C4' energy: -60.658
flat angles C4'-P-C4' energy: -70.122
flat angles P-C4'-P energy: -52.952
tors. eta vs tors. theta energy: -81.731
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: 6, replica: 6
=====================================
Write number: 384
Temperature: 1.221429
Total energy: -977.634591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.634591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.440072 (E_RNA)
where:
Base-Base interactions energy: -694.820
where: short stacking energy: -268.475
Base-Backbone interact. energy: 2.402
local terms energy: -287.022683
where:
bonds (distance) C4'-P energy: -49.955
bonds (distance) P-C4' energy: -60.886
flat angles C4'-P-C4' energy: -60.083
flat angles P-C4'-P energy: -40.624
tors. eta vs tors. theta energy: -75.475
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: 7, replica: 2
=====================================
Write number: 384
Temperature: 1.285714
Total energy: -930.237604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.237604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -935.350574 (E_RNA)
where:
Base-Base interactions energy: -665.298
where: short stacking energy: -256.160
Base-Backbone interact. energy: -0.599
local terms energy: -269.453315
where:
bonds (distance) C4'-P energy: -49.132
bonds (distance) P-C4' energy: -54.124
flat angles C4'-P-C4' energy: -63.753
flat angles P-C4'-P energy: -39.682
tors. eta vs tors. theta energy: -62.763
Dist. restrs. and SS energy: 5.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -811.051246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.051246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -827.820046 (E_RNA)
where:
Base-Base interactions energy: -581.301
where: short stacking energy: -231.969
Base-Backbone interact. energy: -2.437
local terms energy: -244.082090
where:
bonds (distance) C4'-P energy: -58.194
bonds (distance) P-C4' energy: -29.163
flat angles C4'-P-C4' energy: -59.180
flat angles P-C4'-P energy: -31.008
tors. eta vs tors. theta energy: -66.537
Dist. restrs. and SS energy: 16.769 (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: 385
Temperature: 0.900000
Total energy: -1271.392666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.392666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.060918 (E_RNA)
where:
Base-Base interactions energy: -887.387
where: short stacking energy: -369.484
Base-Backbone interact. energy: -1.055
local terms energy: -384.619543
where:
bonds (distance) C4'-P energy: -71.571
bonds (distance) P-C4' energy: -67.787
flat angles C4'-P-C4' energy: -77.780
flat angles P-C4'-P energy: -57.425
tors. eta vs tors. theta energy: -110.058
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: 2, replica: 4
=====================================
Write number: 385
Temperature: 0.964286
Total energy: -1203.862736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.862736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.161969 (E_RNA)
where:
Base-Base interactions energy: -853.802
where: short stacking energy: -359.064
Base-Backbone interact. energy: -0.461
local terms energy: -351.898398
where:
bonds (distance) C4'-P energy: -67.541
bonds (distance) P-C4' energy: -70.208
flat angles C4'-P-C4' energy: -69.775
flat angles P-C4'-P energy: -46.588
tors. eta vs tors. theta energy: -97.786
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 385
Temperature: 1.028571
Total energy: -1120.257963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.257963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.058114 (E_RNA)
where:
Base-Base interactions energy: -783.399
where: short stacking energy: -319.217
Base-Backbone interact. energy: 0.715
local terms energy: -339.374060
where:
bonds (distance) C4'-P energy: -59.384
bonds (distance) P-C4' energy: -61.719
flat angles C4'-P-C4' energy: -76.909
flat angles P-C4'-P energy: -50.473
tors. eta vs tors. theta energy: -90.888
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: 4, replica: 3
=====================================
Write number: 385
Temperature: 1.092857
Total energy: -1119.723336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.723336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.127309 (E_RNA)
where:
Base-Base interactions energy: -797.449
where: short stacking energy: -324.538
Base-Backbone interact. energy: 0.122
local terms energy: -324.800308
where:
bonds (distance) C4'-P energy: -50.619
bonds (distance) P-C4' energy: -65.018
flat angles C4'-P-C4' energy: -67.943
flat angles P-C4'-P energy: -50.596
tors. eta vs tors. theta energy: -90.624
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: 5, replica: 1
=====================================
Write number: 385
Temperature: 1.157143
Total energy: -1057.720044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.720044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.279451 (E_RNA)
where:
Base-Base interactions energy: -750.534
where: short stacking energy: -311.807
Base-Backbone interact. energy: -0.802
local terms energy: -308.943396
where:
bonds (distance) C4'-P energy: -48.420
bonds (distance) P-C4' energy: -58.117
flat angles C4'-P-C4' energy: -68.298
flat angles P-C4'-P energy: -41.379
tors. eta vs tors. theta energy: -92.729
Dist. restrs. and SS energy: 2.559 (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: 6
=====================================
Write number: 385
Temperature: 1.221429
Total energy: -1018.685944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.685944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1022.675044 (E_RNA)
where:
Base-Base interactions energy: -725.147
where: short stacking energy: -289.865
Base-Backbone interact. energy: 2.943
local terms energy: -301.740308
where:
bonds (distance) C4'-P energy: -63.833
bonds (distance) P-C4' energy: -58.649
flat angles C4'-P-C4' energy: -76.839
flat angles P-C4'-P energy: -20.653
tors. eta vs tors. theta energy: -81.766
Dist. restrs. and SS energy: 3.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 385
Temperature: 1.285714
Total energy: -962.481243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.481243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.139345 (E_RNA)
where:
Base-Base interactions energy: -684.609
where: short stacking energy: -262.891
Base-Backbone interact. energy: 4.850
local terms energy: -290.380390
where:
bonds (distance) C4'-P energy: -63.728
bonds (distance) P-C4' energy: -49.522
flat angles C4'-P-C4' energy: -55.951
flat angles P-C4'-P energy: -51.059
tors. eta vs tors. theta energy: -70.121
Dist. restrs. and SS energy: 7.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -763.444078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.444078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -775.288859 (E_RNA)
where:
Base-Base interactions energy: -547.911
where: short stacking energy: -236.527
Base-Backbone interact. energy: -0.547
local terms energy: -226.830791
where:
bonds (distance) C4'-P energy: -43.619
bonds (distance) P-C4' energy: -53.544
flat angles C4'-P-C4' energy: -61.970
flat angles P-C4'-P energy: -10.452
tors. eta vs tors. theta energy: -57.246
Dist. restrs. and SS energy: 11.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -1268.791505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1268.791505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.701674 (E_RNA)
where:
Base-Base interactions energy: -887.904
where: short stacking energy: -390.687
Base-Backbone interact. energy: 0.160
local terms energy: -383.043396
where:
bonds (distance) C4'-P energy: -76.973
bonds (distance) P-C4' energy: -67.105
flat angles C4'-P-C4' energy: -71.900
flat angles P-C4'-P energy: -56.146
tors. eta vs tors. theta energy: -110.919
Dist. restrs. and SS energy: 1.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 386
Temperature: 0.964286
Total energy: -1175.856664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1175.856664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.884039 (E_RNA)
where:
Base-Base interactions energy: -841.776
where: short stacking energy: -334.793
Base-Backbone interact. energy: -1.257
local terms energy: -334.851330
where:
bonds (distance) C4'-P energy: -58.682
bonds (distance) P-C4' energy: -70.390
flat angles C4'-P-C4' energy: -71.372
flat angles P-C4'-P energy: -48.510
tors. eta vs tors. theta energy: -85.896
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: 3, replica: 3
=====================================
Write number: 386
Temperature: 1.028571
Total energy: -1110.834419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.834419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.470223 (E_RNA)
where:
Base-Base interactions energy: -802.114
where: short stacking energy: -336.930
Base-Backbone interact. energy: 0.848
local terms energy: -311.204526
where:
bonds (distance) C4'-P energy: -55.385
bonds (distance) P-C4' energy: -47.544
flat angles C4'-P-C4' energy: -74.837
flat angles P-C4'-P energy: -42.469
tors. eta vs tors. theta energy: -90.970
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: 4, replica: 5
=====================================
Write number: 386
Temperature: 1.092857
Total energy: -1089.540185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.540185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.741624 (E_RNA)
where:
Base-Base interactions energy: -767.506
where: short stacking energy: -298.421
Base-Backbone interact. energy: 0.600
local terms energy: -323.835187
where:
bonds (distance) C4'-P energy: -63.560
bonds (distance) P-C4' energy: -62.287
flat angles C4'-P-C4' energy: -68.497
flat angles P-C4'-P energy: -47.317
tors. eta vs tors. theta energy: -82.174
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: 1
=====================================
Write number: 386
Temperature: 1.157143
Total energy: -1080.500521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.500521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.688375 (E_RNA)
where:
Base-Base interactions energy: -759.802
where: short stacking energy: -304.935
Base-Backbone interact. energy: -0.926
local terms energy: -321.960283
where:
bonds (distance) C4'-P energy: -57.647
bonds (distance) P-C4' energy: -61.843
flat angles C4'-P-C4' energy: -69.254
flat angles P-C4'-P energy: -47.457
tors. eta vs tors. theta energy: -85.760
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: 6, replica: 6
=====================================
Write number: 386
Temperature: 1.221429
Total energy: -1039.264448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.264448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.902269 (E_RNA)
where:
Base-Base interactions energy: -751.165
where: short stacking energy: -288.376
Base-Backbone interact. energy: 2.804
local terms energy: -296.541349
where:
bonds (distance) C4'-P energy: -54.238
bonds (distance) P-C4' energy: -55.680
flat angles C4'-P-C4' energy: -71.769
flat angles P-C4'-P energy: -42.052
tors. eta vs tors. theta energy: -72.802
Dist. restrs. and SS energy: 5.638 (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: 386
Temperature: 1.285714
Total energy: -930.204001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -930.204001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -937.821368 (E_RNA)
where:
Base-Base interactions energy: -657.126
where: short stacking energy: -251.234
Base-Backbone interact. energy: -0.689
local terms energy: -280.006397
where:
bonds (distance) C4'-P energy: -52.737
bonds (distance) P-C4' energy: -62.814
flat angles C4'-P-C4' energy: -58.321
flat angles P-C4'-P energy: -45.912
tors. eta vs tors. theta energy: -60.222
Dist. restrs. and SS energy: 7.617 (S_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: 386
Temperature: 1.350000
Total energy: -809.045547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -809.045547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.820985 (E_RNA)
where:
Base-Base interactions energy: -583.186
where: short stacking energy: -239.124
Base-Backbone interact. energy: -0.568
local terms energy: -237.066506
where:
bonds (distance) C4'-P energy: -41.157
bonds (distance) P-C4' energy: -41.208
flat angles C4'-P-C4' energy: -59.507
flat angles P-C4'-P energy: -36.643
tors. eta vs tors. theta energy: -58.551
Dist. restrs. and SS energy: 11.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -1270.311955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.311955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.799629 (E_RNA)
where:
Base-Base interactions energy: -890.242
where: short stacking energy: -387.978
Base-Backbone interact. energy: -1.776
local terms energy: -379.781182
where:
bonds (distance) C4'-P energy: -69.601
bonds (distance) P-C4' energy: -62.790
flat angles C4'-P-C4' energy: -78.501
flat angles P-C4'-P energy: -54.521
tors. eta vs tors. theta energy: -114.369
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: 2, replica: 4
=====================================
Write number: 387
Temperature: 0.964286
Total energy: -1180.092061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.092061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.944969 (E_RNA)
where:
Base-Base interactions energy: -832.780
where: short stacking energy: -350.182
Base-Backbone interact. energy: -0.888
local terms energy: -348.277036
where:
bonds (distance) C4'-P energy: -69.982
bonds (distance) P-C4' energy: -60.826
flat angles C4'-P-C4' energy: -71.495
flat angles P-C4'-P energy: -47.040
tors. eta vs tors. theta energy: -98.934
Dist. restrs. and SS energy: 1.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 387
Temperature: 1.028571
Total energy: -1132.011075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.011075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.206052 (E_RNA)
where:
Base-Base interactions energy: -796.786
where: short stacking energy: -337.809
Base-Backbone interact. energy: -1.175
local terms energy: -335.245572
where:
bonds (distance) C4'-P energy: -57.613
bonds (distance) P-C4' energy: -65.386
flat angles C4'-P-C4' energy: -73.865
flat angles P-C4'-P energy: -45.686
tors. eta vs tors. theta energy: -92.695
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 387
Temperature: 1.092857
Total energy: -1091.820575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.820575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.269051 (E_RNA)
where:
Base-Base interactions energy: -761.420
where: short stacking energy: -308.708
Base-Backbone interact. energy: -0.203
local terms energy: -332.645901
where:
bonds (distance) C4'-P energy: -58.838
bonds (distance) P-C4' energy: -65.130
flat angles C4'-P-C4' energy: -75.725
flat angles P-C4'-P energy: -47.511
tors. eta vs tors. theta energy: -85.441
Dist. restrs. and SS energy: 2.448 (S_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: 387
Temperature: 1.157143
Total energy: -1054.326199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.326199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.234463 (E_RNA)
where:
Base-Base interactions energy: -761.721
where: short stacking energy: -303.504
Base-Backbone interact. energy: -0.686
local terms energy: -292.827281
where:
bonds (distance) C4'-P energy: -49.019
bonds (distance) P-C4' energy: -59.740
flat angles C4'-P-C4' energy: -59.714
flat angles P-C4'-P energy: -45.733
tors. eta vs tors. theta energy: -78.621
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: 6, replica: 6
=====================================
Write number: 387
Temperature: 1.221429
Total energy: -1042.128830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.128830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.585755 (E_RNA)
where:
Base-Base interactions energy: -742.577
where: short stacking energy: -288.487
Base-Backbone interact. energy: 6.874
local terms energy: -309.328856
where:
bonds (distance) C4'-P energy: -63.549
bonds (distance) P-C4' energy: -55.814
flat angles C4'-P-C4' energy: -72.519
flat angles P-C4'-P energy: -47.923
tors. eta vs tors. theta energy: -69.523
Dist. restrs. and SS energy: 2.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 387
Temperature: 1.285714
Total energy: -903.316710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -903.316710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.053568 (E_RNA)
where:
Base-Base interactions energy: -657.553
where: short stacking energy: -247.053
Base-Backbone interact. energy: 0.481
local terms energy: -254.981831
where:
bonds (distance) C4'-P energy: -44.486
bonds (distance) P-C4' energy: -42.392
flat angles C4'-P-C4' energy: -60.535
flat angles P-C4'-P energy: -43.934
tors. eta vs tors. theta energy: -63.634
Dist. restrs. and SS energy: 8.737 (S_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: 387
Temperature: 1.350000
Total energy: -842.390922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.390922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.617184 (E_RNA)
where:
Base-Base interactions energy: -585.032
where: short stacking energy: -231.021
Base-Backbone interact. energy: -0.247
local terms energy: -270.338520
where:
bonds (distance) C4'-P energy: -54.510
bonds (distance) P-C4' energy: -53.654
flat angles C4'-P-C4' energy: -70.557
flat angles P-C4'-P energy: -39.580
tors. eta vs tors. theta energy: -52.037
Dist. restrs. and SS energy: 13.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -1253.050388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1253.050388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.448481 (E_RNA)
where:
Base-Base interactions energy: -880.536
where: short stacking energy: -386.843
Base-Backbone interact. energy: -2.258
local terms energy: -372.671189
where:
bonds (distance) C4'-P energy: -65.115
bonds (distance) P-C4' energy: -72.034
flat angles C4'-P-C4' energy: -73.809
flat angles P-C4'-P energy: -53.604
tors. eta vs tors. theta energy: -108.110
Dist. restrs. and SS energy: 2.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 388
Temperature: 0.964286
Total energy: -1184.832667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.832667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.783839 (E_RNA)
where:
Base-Base interactions energy: -826.740
where: short stacking energy: -350.551
Base-Backbone interact. energy: -2.004
local terms energy: -357.039703
where:
bonds (distance) C4'-P energy: -68.321
bonds (distance) P-C4' energy: -62.741
flat angles C4'-P-C4' energy: -69.549
flat angles P-C4'-P energy: -53.489
tors. eta vs tors. theta energy: -102.940
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: 3, replica: 3
=====================================
Write number: 388
Temperature: 1.028571
Total energy: -1130.696813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.696813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.448747 (E_RNA)
where:
Base-Base interactions energy: -784.852
where: short stacking energy: -321.121
Base-Backbone interact. energy: 1.679
local terms energy: -350.275454
where:
bonds (distance) C4'-P energy: -70.776
bonds (distance) P-C4' energy: -66.627
flat angles C4'-P-C4' energy: -78.949
flat angles P-C4'-P energy: -48.934
tors. eta vs tors. theta energy: -84.989
Dist. restrs. and SS energy: 2.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 388
Temperature: 1.092857
Total energy: -1097.641245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.641245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.119391 (E_RNA)
where:
Base-Base interactions energy: -773.953
where: short stacking energy: -330.768
Base-Backbone interact. energy: 1.370
local terms energy: -327.536590
where:
bonds (distance) C4'-P energy: -51.399
bonds (distance) P-C4' energy: -54.950
flat angles C4'-P-C4' energy: -76.000
flat angles P-C4'-P energy: -50.906
tors. eta vs tors. theta energy: -94.282
Dist. restrs. and SS energy: 2.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 388
Temperature: 1.157143
Total energy: -1035.517935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.517935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.159235 (E_RNA)
where:
Base-Base interactions energy: -736.626
where: short stacking energy: -281.458
Base-Backbone interact. energy: -1.561
local terms energy: -299.971980
where:
bonds (distance) C4'-P energy: -57.980
bonds (distance) P-C4' energy: -61.034
flat angles C4'-P-C4' energy: -58.404
flat angles P-C4'-P energy: -51.544
tors. eta vs tors. theta energy: -71.010
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: 6, replica: 5
=====================================
Write number: 388
Temperature: 1.221429
Total energy: -1041.070035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.070035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.140737 (E_RNA)
where:
Base-Base interactions energy: -734.920
where: short stacking energy: -294.661
Base-Backbone interact. energy: -0.321
local terms energy: -307.899719
where:
bonds (distance) C4'-P energy: -54.222
bonds (distance) P-C4' energy: -60.205
flat angles C4'-P-C4' energy: -69.261
flat angles P-C4'-P energy: -47.609
tors. eta vs tors. theta energy: -76.602
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: 7, replica: 2
=====================================
Write number: 388
Temperature: 1.285714
Total energy: -910.748227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -910.748227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -917.377254 (E_RNA)
where:
Base-Base interactions energy: -669.606
where: short stacking energy: -254.378
Base-Backbone interact. energy: 0.882
local terms energy: -248.652875
where:
bonds (distance) C4'-P energy: -43.311
bonds (distance) P-C4' energy: -51.773
flat angles C4'-P-C4' energy: -59.611
flat angles P-C4'-P energy: -35.912
tors. eta vs tors. theta energy: -58.045
Dist. restrs. and SS energy: 6.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -795.427131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.427131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.247259 (E_RNA)
where:
Base-Base interactions energy: -568.989
where: short stacking energy: -246.030
Base-Backbone interact. energy: -1.519
local terms energy: -237.739249
where:
bonds (distance) C4'-P energy: -53.947
bonds (distance) P-C4' energy: -51.454
flat angles C4'-P-C4' energy: -45.314
flat angles P-C4'-P energy: -33.859
tors. eta vs tors. theta energy: -53.166
Dist. restrs. and SS energy: 12.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -1242.247197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.247197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.788035 (E_RNA)
where:
Base-Base interactions energy: -881.229
where: short stacking energy: -368.224
Base-Backbone interact. energy: 1.197
local terms energy: -364.756683
where:
bonds (distance) C4'-P energy: -66.634
bonds (distance) P-C4' energy: -65.763
flat angles C4'-P-C4' energy: -76.288
flat angles P-C4'-P energy: -54.440
tors. eta vs tors. theta energy: -101.631
Dist. restrs. and SS energy: 2.541 (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: 4
=====================================
Write number: 389
Temperature: 0.964286
Total energy: -1206.782396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.782396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.687729 (E_RNA)
where:
Base-Base interactions energy: -851.517
where: short stacking energy: -359.430
Base-Backbone interact. energy: -0.983
local terms energy: -356.187888
where:
bonds (distance) C4'-P energy: -60.378
bonds (distance) P-C4' energy: -59.565
flat angles C4'-P-C4' energy: -73.511
flat angles P-C4'-P energy: -53.829
tors. eta vs tors. theta energy: -108.905
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: 3, replica: 3
=====================================
Write number: 389
Temperature: 1.028571
Total energy: -1130.248860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.248860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.214863 (E_RNA)
where:
Base-Base interactions energy: -799.315
where: short stacking energy: -334.398
Base-Backbone interact. energy: 0.096
local terms energy: -332.995938
where:
bonds (distance) C4'-P energy: -46.636
bonds (distance) P-C4' energy: -61.249
flat angles C4'-P-C4' energy: -76.268
flat angles P-C4'-P energy: -58.073
tors. eta vs tors. theta energy: -90.771
Dist. restrs. and SS energy: 1.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 389
Temperature: 1.092857
Total energy: -1106.372830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.372830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.591859 (E_RNA)
where:
Base-Base interactions energy: -777.887
where: short stacking energy: -341.722
Base-Backbone interact. energy: -0.834
local terms energy: -329.871001
where:
bonds (distance) C4'-P energy: -53.119
bonds (distance) P-C4' energy: -62.136
flat angles C4'-P-C4' energy: -74.503
flat angles P-C4'-P energy: -44.224
tors. eta vs tors. theta energy: -95.888
Dist. restrs. and SS energy: 2.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 389
Temperature: 1.157143
Total energy: -1035.479028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.479028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.052998 (E_RNA)
where:
Base-Base interactions energy: -736.195
where: short stacking energy: -290.623
Base-Backbone interact. energy: -1.281
local terms energy: -306.577214
where:
bonds (distance) C4'-P energy: -64.979
bonds (distance) P-C4' energy: -55.005
flat angles C4'-P-C4' energy: -64.209
flat angles P-C4'-P energy: -45.384
tors. eta vs tors. theta energy: -77.001
Dist. restrs. and SS energy: 8.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 389
Temperature: 1.221429
Total energy: -1035.838582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.838582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.341854 (E_RNA)
where:
Base-Base interactions energy: -744.121
where: short stacking energy: -291.917
Base-Backbone interact. energy: 0.324
local terms energy: -294.544037
where:
bonds (distance) C4'-P energy: -44.252
bonds (distance) P-C4' energy: -62.396
flat angles C4'-P-C4' energy: -70.808
flat angles P-C4'-P energy: -33.654
tors. eta vs tors. theta energy: -83.434
Dist. restrs. and SS energy: 2.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 389
Temperature: 1.285714
Total energy: -916.458947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.458947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.909797 (E_RNA)
where:
Base-Base interactions energy: -664.925
where: short stacking energy: -255.698
Base-Backbone interact. energy: -0.137
local terms energy: -257.846954
where:
bonds (distance) C4'-P energy: -50.434
bonds (distance) P-C4' energy: -50.923
flat angles C4'-P-C4' energy: -56.137
flat angles P-C4'-P energy: -39.989
tors. eta vs tors. theta energy: -60.365
Dist. restrs. and SS energy: 6.451 (S_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: 389
Temperature: 1.350000
Total energy: -800.396906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.396906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.063650 (E_RNA)
where:
Base-Base interactions energy: -574.922
where: short stacking energy: -234.988
Base-Backbone interact. energy: -0.839
local terms energy: -245.303255
where:
bonds (distance) C4'-P energy: -57.563
bonds (distance) P-C4' energy: -46.412
flat angles C4'-P-C4' energy: -50.495
flat angles P-C4'-P energy: -37.843
tors. eta vs tors. theta energy: -52.990
Dist. restrs. and SS energy: 20.667 (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: 390
Temperature: 0.900000
Total energy: -1238.724158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.724158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.239870 (E_RNA)
where:
Base-Base interactions energy: -873.267
where: short stacking energy: -353.284
Base-Backbone interact. energy: -1.672
local terms energy: -365.772891
where:
bonds (distance) C4'-P energy: -63.258
bonds (distance) P-C4' energy: -70.402
flat angles C4'-P-C4' energy: -71.442
flat angles P-C4'-P energy: -60.009
tors. eta vs tors. theta energy: -100.662
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 390
Temperature: 0.964286
Total energy: -1214.271482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.271482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.553755 (E_RNA)
where:
Base-Base interactions energy: -851.232
where: short stacking energy: -355.467
Base-Backbone interact. energy: 1.237
local terms energy: -365.559198
where:
bonds (distance) C4'-P energy: -72.338
bonds (distance) P-C4' energy: -64.563
flat angles C4'-P-C4' energy: -79.290
flat angles P-C4'-P energy: -53.760
tors. eta vs tors. theta energy: -95.609
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: 3, replica: 3
=====================================
Write number: 390
Temperature: 1.028571
Total energy: -1126.142735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.142735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.022497 (E_RNA)
where:
Base-Base interactions energy: -798.112
where: short stacking energy: -307.037
Base-Backbone interact. energy: -1.017
local terms energy: -328.893023
where:
bonds (distance) C4'-P energy: -60.028
bonds (distance) P-C4' energy: -58.148
flat angles C4'-P-C4' energy: -77.725
flat angles P-C4'-P energy: -48.721
tors. eta vs tors. theta energy: -84.271
Dist. restrs. and SS energy: 1.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 390
Temperature: 1.092857
Total energy: -1126.586137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.586137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.880743 (E_RNA)
where:
Base-Base interactions energy: -799.535
where: short stacking energy: -351.306
Base-Backbone interact. energy: -0.628
local terms energy: -328.718215
where:
bonds (distance) C4'-P energy: -59.666
bonds (distance) P-C4' energy: -58.944
flat angles C4'-P-C4' energy: -70.385
flat angles P-C4'-P energy: -44.688
tors. eta vs tors. theta energy: -95.035
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: 5, replica: 5
=====================================
Write number: 390
Temperature: 1.157143
Total energy: -1070.802565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.802565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.036778 (E_RNA)
where:
Base-Base interactions energy: -765.012
where: short stacking energy: -317.207
Base-Backbone interact. energy: -0.614
local terms energy: -307.411274
where:
bonds (distance) C4'-P energy: -61.919
bonds (distance) P-C4' energy: -52.481
flat angles C4'-P-C4' energy: -66.419
flat angles P-C4'-P energy: -39.419
tors. eta vs tors. theta energy: -87.174
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: 6, replica: 6
=====================================
Write number: 390
Temperature: 1.221429
Total energy: -1029.146505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.146505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.771587 (E_RNA)
where:
Base-Base interactions energy: -732.112
where: short stacking energy: -299.514
Base-Backbone interact. energy: -0.053
local terms energy: -301.606222
where:
bonds (distance) C4'-P energy: -57.779
bonds (distance) P-C4' energy: -67.492
flat angles C4'-P-C4' energy: -60.606
flat angles P-C4'-P energy: -40.062
tors. eta vs tors. theta energy: -75.666
Dist. restrs. and SS energy: 4.625 (S_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: 1.285714
Total energy: -917.634630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -917.634630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.252589 (E_RNA)
where:
Base-Base interactions energy: -653.239
where: short stacking energy: -231.130
Base-Backbone interact. energy: -0.849
local terms energy: -268.164885
where:
bonds (distance) C4'-P energy: -39.680
bonds (distance) P-C4' energy: -67.020
flat angles C4'-P-C4' energy: -66.969
flat angles P-C4'-P energy: -31.979
tors. eta vs tors. theta energy: -62.517
Dist. restrs. and SS energy: 4.618 (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: 8
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -762.915150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -762.915150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.764766 (E_RNA)
where:
Base-Base interactions energy: -538.551
where: short stacking energy: -207.669
Base-Backbone interact. energy: -0.214
local terms energy: -238.999343
where:
bonds (distance) C4'-P energy: -51.767
bonds (distance) P-C4' energy: -46.963
flat angles C4'-P-C4' energy: -47.832
flat angles P-C4'-P energy: -41.420
tors. eta vs tors. theta energy: -51.017
Dist. restrs. and SS energy: 14.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -1273.558733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.558733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.781086 (E_RNA)
where:
Base-Base interactions energy: -907.289
where: short stacking energy: -368.307
Base-Backbone interact. energy: -0.257
local terms energy: -368.234979
where:
bonds (distance) C4'-P energy: -68.203
bonds (distance) P-C4' energy: -67.669
flat angles C4'-P-C4' energy: -79.955
flat angles P-C4'-P energy: -52.540
tors. eta vs tors. theta energy: -99.868
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: 2, replica: 4
=====================================
Write number: 391
Temperature: 0.964286
Total energy: -1194.688520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1194.688520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1196.080921 (E_RNA)
where:
Base-Base interactions energy: -828.315
where: short stacking energy: -341.755
Base-Backbone interact. energy: 2.169
local terms energy: -369.934160
where:
bonds (distance) C4'-P energy: -68.885
bonds (distance) P-C4' energy: -65.034
flat angles C4'-P-C4' energy: -80.185
flat angles P-C4'-P energy: -59.560
tors. eta vs tors. theta energy: -96.271
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: 3, replica: 3
=====================================
Write number: 391
Temperature: 1.028571
Total energy: -1126.503742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.503742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.388526 (E_RNA)
where:
Base-Base interactions energy: -798.195
where: short stacking energy: -327.310
Base-Backbone interact. energy: -1.697
local terms energy: -328.496191
where:
bonds (distance) C4'-P energy: -55.871
bonds (distance) P-C4' energy: -72.299
flat angles C4'-P-C4' energy: -75.110
flat angles P-C4'-P energy: -41.176
tors. eta vs tors. theta energy: -84.040
Dist. restrs. and SS energy: 1.885 (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: 5
=====================================
Write number: 391
Temperature: 1.092857
Total energy: -1119.349210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.349210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.050782 (E_RNA)
where:
Base-Base interactions energy: -797.174
where: short stacking energy: -323.515
Base-Backbone interact. energy: -1.347
local terms energy: -322.530140
where:
bonds (distance) C4'-P energy: -63.035
bonds (distance) P-C4' energy: -49.341
flat angles C4'-P-C4' energy: -69.815
flat angles P-C4'-P energy: -51.245
tors. eta vs tors. theta energy: -89.094
Dist. restrs. and SS energy: 1.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 391
Temperature: 1.157143
Total energy: -1122.249804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.249804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.311292 (E_RNA)
where:
Base-Base interactions energy: -769.722
where: short stacking energy: -327.147
Base-Backbone interact. energy: 0.528
local terms energy: -356.117416
where:
bonds (distance) C4'-P energy: -66.357
bonds (distance) P-C4' energy: -63.452
flat angles C4'-P-C4' energy: -73.595
flat angles P-C4'-P energy: -54.054
tors. eta vs tors. theta energy: -98.659
Dist. restrs. and SS energy: 3.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 391
Temperature: 1.221429
Total energy: -1025.487348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.487348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.016757 (E_RNA)
where:
Base-Base interactions energy: -745.007
where: short stacking energy: -289.535
Base-Backbone interact. energy: -1.014
local terms energy: -285.996034
where:
bonds (distance) C4'-P energy: -53.913
bonds (distance) P-C4' energy: -52.200
flat angles C4'-P-C4' energy: -66.525
flat angles P-C4'-P energy: -40.622
tors. eta vs tors. theta energy: -72.736
Dist. restrs. and SS energy: 6.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 391
Temperature: 1.285714
Total energy: -890.284453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -890.284453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -898.006929 (E_RNA)
where:
Base-Base interactions energy: -659.128
where: short stacking energy: -252.167
Base-Backbone interact. energy: -0.404
local terms energy: -238.474563
where:
bonds (distance) C4'-P energy: -42.082
bonds (distance) P-C4' energy: -44.167
flat angles C4'-P-C4' energy: -62.601
flat angles P-C4'-P energy: -24.462
tors. eta vs tors. theta energy: -65.162
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: 8, replica: 8
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -764.188043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.188043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.924113 (E_RNA)
where:
Base-Base interactions energy: -559.082
where: short stacking energy: -218.918
Base-Backbone interact. energy: -1.668
local terms energy: -221.173724
where:
bonds (distance) C4'-P energy: -45.559
bonds (distance) P-C4' energy: -43.434
flat angles C4'-P-C4' energy: -52.140
flat angles P-C4'-P energy: -34.360
tors. eta vs tors. theta energy: -45.681
Dist. restrs. and SS energy: 17.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -1242.170279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.170279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.001381 (E_RNA)
where:
Base-Base interactions energy: -878.648
where: short stacking energy: -360.291
Base-Backbone interact. energy: -2.689
local terms energy: -362.663663
where:
bonds (distance) C4'-P energy: -73.658
bonds (distance) P-C4' energy: -74.454
flat angles C4'-P-C4' energy: -67.305
flat angles P-C4'-P energy: -49.520
tors. eta vs tors. theta energy: -97.727
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: 2, replica: 4
=====================================
Write number: 392
Temperature: 0.964286
Total energy: -1187.816027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.816027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.159172 (E_RNA)
where:
Base-Base interactions energy: -842.649
where: short stacking energy: -346.459
Base-Backbone interact. energy: -0.944
local terms energy: -345.566497
where:
bonds (distance) C4'-P energy: -68.811
bonds (distance) P-C4' energy: -61.663
flat angles C4'-P-C4' energy: -67.684
flat angles P-C4'-P energy: -48.950
tors. eta vs tors. theta energy: -98.459
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: 3, replica: 5
=====================================
Write number: 392
Temperature: 1.028571
Total energy: -1111.961910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.961910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1113.722360 (E_RNA)
where:
Base-Base interactions energy: -790.709
where: short stacking energy: -321.013
Base-Backbone interact. energy: -0.783
local terms energy: -322.229665
where:
bonds (distance) C4'-P energy: -55.846
bonds (distance) P-C4' energy: -62.239
flat angles C4'-P-C4' energy: -71.173
flat angles P-C4'-P energy: -41.159
tors. eta vs tors. theta energy: -91.813
Dist. restrs. and SS energy: 1.760 (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: 3
=====================================
Write number: 392
Temperature: 1.092857
Total energy: -1099.540667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.540667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.898546 (E_RNA)
where:
Base-Base interactions energy: -772.578
where: short stacking energy: -315.320
Base-Backbone interact. energy: -0.808
local terms energy: -327.511894
where:
bonds (distance) C4'-P energy: -58.889
bonds (distance) P-C4' energy: -60.474
flat angles C4'-P-C4' energy: -68.647
flat angles P-C4'-P energy: -55.790
tors. eta vs tors. theta energy: -83.712
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: 5, replica: 1
=====================================
Write number: 392
Temperature: 1.157143
Total energy: -1097.125313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.125313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.819572 (E_RNA)
where:
Base-Base interactions energy: -769.142
where: short stacking energy: -322.848
Base-Backbone interact. energy: -0.214
local terms energy: -331.464100
where:
bonds (distance) C4'-P energy: -54.611
bonds (distance) P-C4' energy: -59.464
flat angles C4'-P-C4' energy: -69.074
flat angles P-C4'-P energy: -47.605
tors. eta vs tors. theta energy: -100.710
Dist. restrs. and SS energy: 3.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 392
Temperature: 1.221429
Total energy: -1011.865479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.865479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.318617 (E_RNA)
where:
Base-Base interactions energy: -729.644
where: short stacking energy: -296.805
Base-Backbone interact. energy: 3.577
local terms energy: -290.251880
where:
bonds (distance) C4'-P energy: -60.984
bonds (distance) P-C4' energy: -56.472
flat angles C4'-P-C4' energy: -68.337
flat angles P-C4'-P energy: -33.047
tors. eta vs tors. theta energy: -71.411
Dist. restrs. and SS energy: 4.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 392
Temperature: 1.285714
Total energy: -902.504606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -902.504606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -912.855905 (E_RNA)
where:
Base-Base interactions energy: -651.842
where: short stacking energy: -267.171
Base-Backbone interact. energy: -0.661
local terms energy: -260.352734
where:
bonds (distance) C4'-P energy: -49.929
bonds (distance) P-C4' energy: -48.701
flat angles C4'-P-C4' energy: -54.816
flat angles P-C4'-P energy: -40.827
tors. eta vs tors. theta energy: -66.079
Dist. restrs. and SS energy: 10.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -787.495795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.495795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.049522 (E_RNA)
where:
Base-Base interactions energy: -566.196
where: short stacking energy: -227.530
Base-Backbone interact. energy: -1.106
local terms energy: -244.747583
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -63.125
flat angles C4'-P-C4' energy: -62.983
flat angles P-C4'-P energy: -38.980
tors. eta vs tors. theta energy: -48.985
Dist. restrs. and SS energy: 24.554 (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: 393
Temperature: 0.900000
Total energy: -1273.954310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.954310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.544923 (E_RNA)
where:
Base-Base interactions energy: -907.733
where: short stacking energy: -368.249
Base-Backbone interact. energy: -2.556
local terms energy: -367.915820
where:
bonds (distance) C4'-P energy: -59.815
bonds (distance) P-C4' energy: -68.234
flat angles C4'-P-C4' energy: -83.125
flat angles P-C4'-P energy: -56.060
tors. eta vs tors. theta energy: -100.682
Dist. restrs. and SS energy: 2.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 393
Temperature: 0.964286
Total energy: -1189.100875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.100875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.530735 (E_RNA)
where:
Base-Base interactions energy: -845.188
where: short stacking energy: -355.570
Base-Backbone interact. energy: -0.909
local terms energy: -344.433229
where:
bonds (distance) C4'-P energy: -53.609
bonds (distance) P-C4' energy: -63.941
flat angles C4'-P-C4' energy: -70.086
flat angles P-C4'-P energy: -51.419
tors. eta vs tors. theta energy: -105.378
Dist. restrs. and SS energy: 1.430 (S_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: 393
Temperature: 1.028571
Total energy: -1138.362378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.362378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.441517 (E_RNA)
where:
Base-Base interactions energy: -793.561
where: short stacking energy: -325.624
Base-Backbone interact. energy: -0.898
local terms energy: -344.982272
where:
bonds (distance) C4'-P energy: -61.337
bonds (distance) P-C4' energy: -67.207
flat angles C4'-P-C4' energy: -74.809
flat angles P-C4'-P energy: -44.406
tors. eta vs tors. theta energy: -97.224
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: 4, replica: 1
=====================================
Write number: 393
Temperature: 1.092857
Total energy: -1101.426662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.426662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.704566 (E_RNA)
where:
Base-Base interactions energy: -773.859
where: short stacking energy: -315.900
Base-Backbone interact. energy: -1.945
local terms energy: -327.901107
where:
bonds (distance) C4'-P energy: -61.406
bonds (distance) P-C4' energy: -67.361
flat angles C4'-P-C4' energy: -68.244
flat angles P-C4'-P energy: -42.300
tors. eta vs tors. theta energy: -88.591
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: 5, replica: 3
=====================================
Write number: 393
Temperature: 1.157143
Total energy: -1069.237594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.237594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.024104 (E_RNA)
where:
Base-Base interactions energy: -762.404
where: short stacking energy: -314.708
Base-Backbone interact. energy: -1.411
local terms energy: -307.209415
where:
bonds (distance) C4'-P energy: -54.482
bonds (distance) P-C4' energy: -55.620
flat angles C4'-P-C4' energy: -67.597
flat angles P-C4'-P energy: -41.504
tors. eta vs tors. theta energy: -88.007
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 393
Temperature: 1.221429
Total energy: -1055.997083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.997083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.788939 (E_RNA)
where:
Base-Base interactions energy: -766.336
where: short stacking energy: -305.721
Base-Backbone interact. energy: 1.765
local terms energy: -294.217306
where:
bonds (distance) C4'-P energy: -48.458
bonds (distance) P-C4' energy: -51.737
flat angles C4'-P-C4' energy: -66.076
flat angles P-C4'-P energy: -47.003
tors. eta vs tors. theta energy: -80.944
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: 7, replica: 2
=====================================
Write number: 393
Temperature: 1.285714
Total energy: -909.055194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.055194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -916.706867 (E_RNA)
where:
Base-Base interactions energy: -652.534
where: short stacking energy: -264.178
Base-Backbone interact. energy: 2.996
local terms energy: -267.168811
where:
bonds (distance) C4'-P energy: -62.235
bonds (distance) P-C4' energy: -45.919
flat angles C4'-P-C4' energy: -57.674
flat angles P-C4'-P energy: -30.713
tors. eta vs tors. theta energy: -70.629
Dist. restrs. and SS energy: 7.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -801.728407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.728407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.308048 (E_RNA)
where:
Base-Base interactions energy: -598.597
where: short stacking energy: -241.264
Base-Backbone interact. energy: 0.487
local terms energy: -216.198652
where:
bonds (distance) C4'-P energy: -47.582
bonds (distance) P-C4' energy: -44.937
flat angles C4'-P-C4' energy: -43.122
flat angles P-C4'-P energy: -29.167
tors. eta vs tors. theta energy: -51.390
Dist. restrs. and SS energy: 12.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -1254.737344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.737344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.535275 (E_RNA)
where:
Base-Base interactions energy: -884.492
where: short stacking energy: -376.758
Base-Backbone interact. energy: -3.059
local terms energy: -369.622977
where:
bonds (distance) C4'-P energy: -66.147
bonds (distance) P-C4' energy: -70.033
flat angles C4'-P-C4' energy: -76.289
flat angles P-C4'-P energy: -54.183
tors. eta vs tors. theta energy: -102.970
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 394
Temperature: 0.964286
Total energy: -1210.025466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.025466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.495232 (E_RNA)
where:
Base-Base interactions energy: -855.509
where: short stacking energy: -363.412
Base-Backbone interact. energy: 0.022
local terms energy: -356.008647
where:
bonds (distance) C4'-P energy: -61.962
bonds (distance) P-C4' energy: -61.488
flat angles C4'-P-C4' energy: -77.055
flat angles P-C4'-P energy: -54.863
tors. eta vs tors. theta energy: -100.641
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: 3, replica: 5
=====================================
Write number: 394
Temperature: 1.028571
Total energy: -1143.330425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.330425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.165190 (E_RNA)
where:
Base-Base interactions energy: -828.419
where: short stacking energy: -348.341
Base-Backbone interact. energy: -0.548
local terms energy: -315.198319
where:
bonds (distance) C4'-P energy: -45.458
bonds (distance) P-C4' energy: -54.888
flat angles C4'-P-C4' energy: -69.996
flat angles P-C4'-P energy: -50.677
tors. eta vs tors. theta energy: -94.179
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: 394
Temperature: 1.092857
Total energy: -1117.200545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.200545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.852013 (E_RNA)
where:
Base-Base interactions energy: -793.935
where: short stacking energy: -330.382
Base-Backbone interact. energy: -0.490
local terms energy: -324.427145
where:
bonds (distance) C4'-P energy: -54.062
bonds (distance) P-C4' energy: -65.412
flat angles C4'-P-C4' energy: -64.898
flat angles P-C4'-P energy: -47.125
tors. eta vs tors. theta energy: -92.930
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: 5, replica: 3
=====================================
Write number: 394
Temperature: 1.157143
Total energy: -1089.127238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.127238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.942772 (E_RNA)
where:
Base-Base interactions energy: -780.690
where: short stacking energy: -321.662
Base-Backbone interact. energy: -0.243
local terms energy: -310.009654
where:
bonds (distance) C4'-P energy: -57.402
bonds (distance) P-C4' energy: -43.496
flat angles C4'-P-C4' energy: -71.473
flat angles P-C4'-P energy: -46.664
tors. eta vs tors. theta energy: -90.975
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: 6, replica: 6
=====================================
Write number: 394
Temperature: 1.221429
Total energy: -1033.193839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.193839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1036.550663 (E_RNA)
where:
Base-Base interactions energy: -748.233
where: short stacking energy: -310.210
Base-Backbone interact. energy: 4.974
local terms energy: -293.291687
where:
bonds (distance) C4'-P energy: -53.441
bonds (distance) P-C4' energy: -51.865
flat angles C4'-P-C4' energy: -65.907
flat angles P-C4'-P energy: -44.255
tors. eta vs tors. theta energy: -77.823
Dist. restrs. and SS energy: 3.357 (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: 2
=====================================
Write number: 394
Temperature: 1.285714
Total energy: -932.053968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -932.053968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.753159 (E_RNA)
where:
Base-Base interactions energy: -676.731
where: short stacking energy: -272.868
Base-Backbone interact. energy: 0.580
local terms energy: -264.602302
where:
bonds (distance) C4'-P energy: -49.745
bonds (distance) P-C4' energy: -55.985
flat angles C4'-P-C4' energy: -53.551
flat angles P-C4'-P energy: -35.024
tors. eta vs tors. theta energy: -70.297
Dist. restrs. and SS energy: 8.699 (S_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: 394
Temperature: 1.350000
Total energy: -804.562934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.562934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -816.191121 (E_RNA)
where:
Base-Base interactions energy: -576.295
where: short stacking energy: -232.021
Base-Backbone interact. energy: 0.046
local terms energy: -239.942962
where:
bonds (distance) C4'-P energy: -46.991
bonds (distance) P-C4' energy: -54.519
flat angles C4'-P-C4' energy: -48.493
flat angles P-C4'-P energy: -29.651
tors. eta vs tors. theta energy: -60.289
Dist. restrs. and SS energy: 11.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -1231.346633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.346633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.410352 (E_RNA)
where:
Base-Base interactions energy: -866.702
where: short stacking energy: -358.070
Base-Backbone interact. energy: -2.654
local terms energy: -364.104086
where:
bonds (distance) C4'-P energy: -71.922
bonds (distance) P-C4' energy: -66.913
flat angles C4'-P-C4' energy: -73.243
flat angles P-C4'-P energy: -54.144
tors. eta vs tors. theta energy: -97.882
Dist. restrs. and SS energy: 2.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 395
Temperature: 0.964286
Total energy: -1187.613522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1187.613522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1189.997614 (E_RNA)
where:
Base-Base interactions energy: -846.126
where: short stacking energy: -357.473
Base-Backbone interact. energy: 0.357
local terms energy: -344.227714
where:
bonds (distance) C4'-P energy: -68.655
bonds (distance) P-C4' energy: -58.329
flat angles C4'-P-C4' energy: -73.548
flat angles P-C4'-P energy: -52.856
tors. eta vs tors. theta energy: -90.840
Dist. restrs. and SS energy: 2.384 (S_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: 395
Temperature: 1.028571
Total energy: -1138.840044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.840044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.861705 (E_RNA)
where:
Base-Base interactions energy: -818.015
where: short stacking energy: -343.786
Base-Backbone interact. energy: 0.468
local terms energy: -323.314666
where:
bonds (distance) C4'-P energy: -55.455
bonds (distance) P-C4' energy: -57.995
flat angles C4'-P-C4' energy: -67.419
flat angles P-C4'-P energy: -49.874
tors. eta vs tors. theta energy: -92.572
Dist. restrs. and SS energy: 2.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 395
Temperature: 1.092857
Total energy: -1105.156542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.156542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.257493 (E_RNA)
where:
Base-Base interactions energy: -773.490
where: short stacking energy: -313.790
Base-Backbone interact. energy: -1.691
local terms energy: -332.077117
where:
bonds (distance) C4'-P energy: -53.722
bonds (distance) P-C4' energy: -71.173
flat angles C4'-P-C4' energy: -71.642
flat angles P-C4'-P energy: -49.973
tors. eta vs tors. theta energy: -85.567
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: 5, replica: 3
=====================================
Write number: 395
Temperature: 1.157143
Total energy: -1051.742833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1051.742833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.382384 (E_RNA)
where:
Base-Base interactions energy: -749.554
where: short stacking energy: -306.330
Base-Backbone interact. energy: -0.786
local terms energy: -303.041922
where:
bonds (distance) C4'-P energy: -54.067
bonds (distance) P-C4' energy: -50.626
flat angles C4'-P-C4' energy: -65.610
flat angles P-C4'-P energy: -48.993
tors. eta vs tors. theta energy: -83.746
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: 6, replica: 6
=====================================
Write number: 395
Temperature: 1.221429
Total energy: -1039.549782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.549782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.886408 (E_RNA)
where:
Base-Base interactions energy: -743.447
where: short stacking energy: -298.166
Base-Backbone interact. energy: -0.408
local terms energy: -297.031450
where:
bonds (distance) C4'-P energy: -65.400
bonds (distance) P-C4' energy: -47.688
flat angles C4'-P-C4' energy: -58.470
flat angles P-C4'-P energy: -45.285
tors. eta vs tors. theta energy: -80.189
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: 7, replica: 2
=====================================
Write number: 395
Temperature: 1.285714
Total energy: -909.667202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -909.667202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.234467 (E_RNA)
where:
Base-Base interactions energy: -645.811
where: short stacking energy: -258.282
Base-Backbone interact. energy: 0.161
local terms energy: -274.584326
where:
bonds (distance) C4'-P energy: -65.053
bonds (distance) P-C4' energy: -55.406
flat angles C4'-P-C4' energy: -54.636
flat angles P-C4'-P energy: -33.474
tors. eta vs tors. theta energy: -66.016
Dist. restrs. and SS energy: 10.567 (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: 8
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -834.912645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.912645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.739706 (E_RNA)
where:
Base-Base interactions energy: -598.663
where: short stacking energy: -231.619
Base-Backbone interact. energy: 0.016
local terms energy: -246.092441
where:
bonds (distance) C4'-P energy: -54.006
bonds (distance) P-C4' energy: -56.658
flat angles C4'-P-C4' energy: -60.962
flat angles P-C4'-P energy: -28.215
tors. eta vs tors. theta energy: -46.251
Dist. restrs. and SS energy: 9.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -1241.726730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.726730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.283623 (E_RNA)
where:
Base-Base interactions energy: -877.531
where: short stacking energy: -362.690
Base-Backbone interact. energy: -1.838
local terms energy: -364.913942
where:
bonds (distance) C4'-P energy: -66.847
bonds (distance) P-C4' energy: -70.324
flat angles C4'-P-C4' energy: -74.963
flat angles P-C4'-P energy: -55.136
tors. eta vs tors. theta energy: -97.644
Dist. restrs. and SS energy: 2.557 (S_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: 396
Temperature: 0.964286
Total energy: -1176.888945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.888945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.554552 (E_RNA)
where:
Base-Base interactions energy: -824.452
where: short stacking energy: -344.995
Base-Backbone interact. energy: 0.213
local terms energy: -355.315146
where:
bonds (distance) C4'-P energy: -68.125
bonds (distance) P-C4' energy: -66.441
flat angles C4'-P-C4' energy: -75.412
flat angles P-C4'-P energy: -45.688
tors. eta vs tors. theta energy: -99.649
Dist. restrs. and SS energy: 2.666 (S_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: 396
Temperature: 1.028571
Total energy: -1143.343304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.343304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.064566 (E_RNA)
where:
Base-Base interactions energy: -805.799
where: short stacking energy: -317.439
Base-Backbone interact. energy: -0.875
local terms energy: -338.391164
where:
bonds (distance) C4'-P energy: -59.802
bonds (distance) P-C4' energy: -72.338
flat angles C4'-P-C4' energy: -68.759
flat angles P-C4'-P energy: -47.095
tors. eta vs tors. theta energy: -90.397
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: 4, replica: 1
=====================================
Write number: 396
Temperature: 1.092857
Total energy: -1106.158996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.158996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.226529 (E_RNA)
where:
Base-Base interactions energy: -786.559
where: short stacking energy: -327.449
Base-Backbone interact. energy: -0.558
local terms energy: -321.109223
where:
bonds (distance) C4'-P energy: -60.793
bonds (distance) P-C4' energy: -68.036
flat angles C4'-P-C4' energy: -70.208
flat angles P-C4'-P energy: -35.543
tors. eta vs tors. theta energy: -86.529
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: 5, replica: 6
=====================================
Write number: 396
Temperature: 1.157143
Total energy: -1057.524939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.524939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.503360 (E_RNA)
where:
Base-Base interactions energy: -760.746
where: short stacking energy: -299.370
Base-Backbone interact. energy: -1.447
local terms energy: -299.310271
where:
bonds (distance) C4'-P energy: -54.082
bonds (distance) P-C4' energy: -51.698
flat angles C4'-P-C4' energy: -72.453
flat angles P-C4'-P energy: -42.089
tors. eta vs tors. theta energy: -78.988
Dist. restrs. and SS energy: 3.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 396
Temperature: 1.221429
Total energy: -1050.404793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.404793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.732594 (E_RNA)
where:
Base-Base interactions energy: -746.291
where: short stacking energy: -304.765
Base-Backbone interact. energy: -1.642
local terms energy: -304.798952
where:
bonds (distance) C4'-P energy: -48.623
bonds (distance) P-C4' energy: -63.416
flat angles C4'-P-C4' energy: -58.765
flat angles P-C4'-P energy: -45.365
tors. eta vs tors. theta energy: -88.629
Dist. restrs. and SS energy: 2.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 396
Temperature: 1.285714
Total energy: -914.072360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.072360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -925.297324 (E_RNA)
where:
Base-Base interactions energy: -643.008
where: short stacking energy: -272.605
Base-Backbone interact. energy: -0.893
local terms energy: -281.396386
where:
bonds (distance) C4'-P energy: -59.992
bonds (distance) P-C4' energy: -56.995
flat angles C4'-P-C4' energy: -62.347
flat angles P-C4'-P energy: -31.447
tors. eta vs tors. theta energy: -70.615
Dist. restrs. and SS energy: 11.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -815.817024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.817024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.271216 (E_RNA)
where:
Base-Base interactions energy: -600.918
where: short stacking energy: -241.331
Base-Backbone interact. energy: -1.351
local terms energy: -221.001621
where:
bonds (distance) C4'-P energy: -46.908
bonds (distance) P-C4' energy: -42.706
flat angles C4'-P-C4' energy: -57.230
flat angles P-C4'-P energy: -26.512
tors. eta vs tors. theta energy: -47.645
Dist. restrs. and SS energy: 7.454 (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: 7
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -1261.259770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.259770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.087202 (E_RNA)
where:
Base-Base interactions energy: -890.565
where: short stacking energy: -379.509
Base-Backbone interact. energy: -0.811
local terms energy: -371.711272
where:
bonds (distance) C4'-P energy: -52.495
bonds (distance) P-C4' energy: -74.537
flat angles C4'-P-C4' energy: -79.696
flat angles P-C4'-P energy: -60.890
tors. eta vs tors. theta energy: -104.093
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: 2, replica: 5
=====================================
Write number: 397
Temperature: 0.964286
Total energy: -1174.628574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.628574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.677024 (E_RNA)
where:
Base-Base interactions energy: -835.401
where: short stacking energy: -355.155
Base-Backbone interact. energy: -0.667
local terms energy: -340.608412
where:
bonds (distance) C4'-P energy: -61.901
bonds (distance) P-C4' energy: -58.228
flat angles C4'-P-C4' energy: -73.490
flat angles P-C4'-P energy: -47.834
tors. eta vs tors. theta energy: -99.155
Dist. restrs. and SS energy: 2.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 397
Temperature: 1.028571
Total energy: -1182.583555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.583555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.243428 (E_RNA)
where:
Base-Base interactions energy: -812.328
where: short stacking energy: -344.634
Base-Backbone interact. energy: -1.611
local terms energy: -371.304494
where:
bonds (distance) C4'-P energy: -64.004
bonds (distance) P-C4' energy: -69.344
flat angles C4'-P-C4' energy: -80.950
flat angles P-C4'-P energy: -57.601
tors. eta vs tors. theta energy: -99.406
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: 4, replica: 6
=====================================
Write number: 397
Temperature: 1.092857
Total energy: -1076.503750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.503750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1080.876773 (E_RNA)
where:
Base-Base interactions energy: -771.404
where: short stacking energy: -300.084
Base-Backbone interact. energy: 3.470
local terms energy: -312.942071
where:
bonds (distance) C4'-P energy: -55.819
bonds (distance) P-C4' energy: -70.886
flat angles C4'-P-C4' energy: -73.222
flat angles P-C4'-P energy: -40.739
tors. eta vs tors. theta energy: -72.276
Dist. restrs. and SS energy: 4.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 397
Temperature: 1.157143
Total energy: -1090.896055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.896055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.204173 (E_RNA)
where:
Base-Base interactions energy: -755.699
where: short stacking energy: -309.549
Base-Backbone interact. energy: -0.643
local terms energy: -338.862400
where:
bonds (distance) C4'-P energy: -59.206
bonds (distance) P-C4' energy: -68.730
flat angles C4'-P-C4' energy: -74.806
flat angles P-C4'-P energy: -53.590
tors. eta vs tors. theta energy: -82.530
Dist. restrs. and SS energy: 4.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 397
Temperature: 1.221429
Total energy: -1076.253263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.253263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.309165 (E_RNA)
where:
Base-Base interactions energy: -756.353
where: short stacking energy: -308.570
Base-Backbone interact. energy: 1.052
local terms energy: -323.008901
where:
bonds (distance) C4'-P energy: -64.445
bonds (distance) P-C4' energy: -58.184
flat angles C4'-P-C4' energy: -75.999
flat angles P-C4'-P energy: -40.516
tors. eta vs tors. theta energy: -83.866
Dist. restrs. and SS energy: 2.056 (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: 2
=====================================
Write number: 397
Temperature: 1.285714
Total energy: -924.804600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -924.804600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -931.876657 (E_RNA)
where:
Base-Base interactions energy: -664.325
where: short stacking energy: -272.593
Base-Backbone interact. energy: -0.786
local terms energy: -266.766003
where:
bonds (distance) C4'-P energy: -43.440
bonds (distance) P-C4' energy: -49.406
flat angles C4'-P-C4' energy: -60.871
flat angles P-C4'-P energy: -38.511
tors. eta vs tors. theta energy: -74.537
Dist. restrs. and SS energy: 7.072 (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: 8
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -819.727509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -819.727509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.661978 (E_RNA)
where:
Base-Base interactions energy: -598.786
where: short stacking energy: -243.438
Base-Backbone interact. energy: -0.244
local terms energy: -238.632268
where:
bonds (distance) C4'-P energy: -60.238
bonds (distance) P-C4' energy: -48.920
flat angles C4'-P-C4' energy: -51.387
flat angles P-C4'-P energy: -25.770
tors. eta vs tors. theta energy: -52.318
Dist. restrs. and SS energy: 17.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -1272.677492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1272.677492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1274.478922 (E_RNA)
where:
Base-Base interactions energy: -892.148
where: short stacking energy: -364.879
Base-Backbone interact. energy: 0.074
local terms energy: -382.404432
where:
bonds (distance) C4'-P energy: -67.358
bonds (distance) P-C4' energy: -76.466
flat angles C4'-P-C4' energy: -79.341
flat angles P-C4'-P energy: -55.154
tors. eta vs tors. theta energy: -104.085
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: 2, replica: 5
=====================================
Write number: 398
Temperature: 0.964286
Total energy: -1200.600448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.600448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.086179 (E_RNA)
where:
Base-Base interactions energy: -839.855
where: short stacking energy: -353.254
Base-Backbone interact. energy: -0.561
local terms energy: -361.670506
where:
bonds (distance) C4'-P energy: -62.167
bonds (distance) P-C4' energy: -75.109
flat angles C4'-P-C4' energy: -74.381
flat angles P-C4'-P energy: -56.865
tors. eta vs tors. theta energy: -93.149
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: 3, replica: 4
=====================================
Write number: 398
Temperature: 1.028571
Total energy: -1181.708845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.708845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.420776 (E_RNA)
where:
Base-Base interactions energy: -823.507
where: short stacking energy: -335.369
Base-Backbone interact. energy: -1.550
local terms energy: -358.363799
where:
bonds (distance) C4'-P energy: -59.418
bonds (distance) P-C4' energy: -67.957
flat angles C4'-P-C4' energy: -80.873
flat angles P-C4'-P energy: -51.595
tors. eta vs tors. theta energy: -98.520
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: 4, replica: 6
=====================================
Write number: 398
Temperature: 1.092857
Total energy: -1067.601434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.601434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.476941 (E_RNA)
where:
Base-Base interactions energy: -772.456
where: short stacking energy: -308.219
Base-Backbone interact. energy: -0.642
local terms energy: -297.379204
where:
bonds (distance) C4'-P energy: -51.814
bonds (distance) P-C4' energy: -58.073
flat angles C4'-P-C4' energy: -69.377
flat angles P-C4'-P energy: -48.075
tors. eta vs tors. theta energy: -70.040
Dist. restrs. and SS energy: 2.876 (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: 398
Temperature: 1.157143
Total energy: -1080.919213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.919213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.575121 (E_RNA)
where:
Base-Base interactions energy: -758.924
where: short stacking energy: -324.321
Base-Backbone interact. energy: -1.415
local terms energy: -323.235576
where:
bonds (distance) C4'-P energy: -50.933
bonds (distance) P-C4' energy: -65.550
flat angles C4'-P-C4' energy: -69.061
flat angles P-C4'-P energy: -48.888
tors. eta vs tors. theta energy: -88.804
Dist. restrs. and SS energy: 2.656 (S_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: 398
Temperature: 1.221429
Total energy: -1042.997263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1042.997263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1044.679055 (E_RNA)
where:
Base-Base interactions energy: -741.570
where: short stacking energy: -291.203
Base-Backbone interact. energy: -0.057
local terms energy: -303.052282
where:
bonds (distance) C4'-P energy: -51.015
bonds (distance) P-C4' energy: -57.524
flat angles C4'-P-C4' energy: -67.859
flat angles P-C4'-P energy: -42.696
tors. eta vs tors. theta energy: -83.959
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: 7, replica: 2
=====================================
Write number: 398
Temperature: 1.285714
Total energy: -955.874306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.874306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -962.225978 (E_RNA)
where:
Base-Base interactions energy: -695.791
where: short stacking energy: -280.289
Base-Backbone interact. energy: -1.019
local terms energy: -265.415886
where:
bonds (distance) C4'-P energy: -54.383
bonds (distance) P-C4' energy: -46.522
flat angles C4'-P-C4' energy: -59.791
flat angles P-C4'-P energy: -36.333
tors. eta vs tors. theta energy: -68.386
Dist. restrs. and SS energy: 6.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -840.825462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -840.825462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -851.231036 (E_RNA)
where:
Base-Base interactions energy: -594.695
where: short stacking energy: -230.115
Base-Backbone interact. energy: -1.160
local terms energy: -255.376331
where:
bonds (distance) C4'-P energy: -60.391
bonds (distance) P-C4' energy: -66.137
flat angles C4'-P-C4' energy: -53.940
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -52.236
Dist. restrs. and SS energy: 10.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -1259.648552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.648552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.965086 (E_RNA)
where:
Base-Base interactions energy: -888.945
where: short stacking energy: -378.921
Base-Backbone interact. energy: -0.563
local terms energy: -372.457592
where:
bonds (distance) C4'-P energy: -61.140
bonds (distance) P-C4' energy: -65.890
flat angles C4'-P-C4' energy: -75.524
flat angles P-C4'-P energy: -58.774
tors. eta vs tors. theta energy: -111.129
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: 2, replica: 5
=====================================
Write number: 399
Temperature: 0.964286
Total energy: -1190.197318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.197318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.645893 (E_RNA)
where:
Base-Base interactions energy: -833.722
where: short stacking energy: -352.879
Base-Backbone interact. energy: -0.517
local terms energy: -358.407444
where:
bonds (distance) C4'-P energy: -72.630
bonds (distance) P-C4' energy: -57.819
flat angles C4'-P-C4' energy: -81.129
flat angles P-C4'-P energy: -50.730
tors. eta vs tors. theta energy: -96.100
Dist. restrs. and SS energy: 2.449 (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: 4
=====================================
Write number: 399
Temperature: 1.028571
Total energy: -1177.347316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.347316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1179.205546 (E_RNA)
where:
Base-Base interactions energy: -819.860
where: short stacking energy: -329.529
Base-Backbone interact. energy: -1.312
local terms energy: -358.033737
where:
bonds (distance) C4'-P energy: -64.626
bonds (distance) P-C4' energy: -73.036
flat angles C4'-P-C4' energy: -73.642
flat angles P-C4'-P energy: -47.644
tors. eta vs tors. theta energy: -99.085
Dist. restrs. and SS energy: 1.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 399
Temperature: 1.092857
Total energy: -1080.144761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.144761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.874460 (E_RNA)
where:
Base-Base interactions energy: -774.378
where: short stacking energy: -293.843
Base-Backbone interact. energy: 5.419
local terms energy: -316.915016
where:
bonds (distance) C4'-P energy: -64.133
bonds (distance) P-C4' energy: -65.779
flat angles C4'-P-C4' energy: -72.476
flat angles P-C4'-P energy: -43.813
tors. eta vs tors. theta energy: -70.714
Dist. restrs. and SS energy: 5.730 (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: 399
Temperature: 1.157143
Total energy: -1059.118328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.118328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.820222 (E_RNA)
where:
Base-Base interactions energy: -758.670
where: short stacking energy: -316.228
Base-Backbone interact. energy: -0.170
local terms energy: -303.980693
where:
bonds (distance) C4'-P energy: -53.666
bonds (distance) P-C4' energy: -54.956
flat angles C4'-P-C4' energy: -66.519
flat angles P-C4'-P energy: -38.496
tors. eta vs tors. theta energy: -90.343
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: 6, replica: 3
=====================================
Write number: 399
Temperature: 1.221429
Total energy: -1027.777160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.777160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.578727 (E_RNA)
where:
Base-Base interactions energy: -735.182
where: short stacking energy: -289.003
Base-Backbone interact. energy: -1.049
local terms energy: -294.347286
where:
bonds (distance) C4'-P energy: -45.647
bonds (distance) P-C4' energy: -57.099
flat angles C4'-P-C4' energy: -59.808
flat angles P-C4'-P energy: -49.594
tors. eta vs tors. theta energy: -82.200
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: 7, replica: 2
=====================================
Write number: 399
Temperature: 1.285714
Total energy: -944.712832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.712832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.135284 (E_RNA)
where:
Base-Base interactions energy: -668.340
where: short stacking energy: -269.715
Base-Backbone interact. energy: -0.891
local terms energy: -280.904200
where:
bonds (distance) C4'-P energy: -64.852
bonds (distance) P-C4' energy: -52.487
flat angles C4'-P-C4' energy: -57.840
flat angles P-C4'-P energy: -34.453
tors. eta vs tors. theta energy: -71.272
Dist. restrs. and SS energy: 5.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -823.063675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.063675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -833.158960 (E_RNA)
where:
Base-Base interactions energy: -600.717
where: short stacking energy: -241.922
Base-Backbone interact. energy: 1.967
local terms energy: -234.409371
where:
bonds (distance) C4'-P energy: -58.613
bonds (distance) P-C4' energy: -43.930
flat angles C4'-P-C4' energy: -52.244
flat angles P-C4'-P energy: -27.052
tors. eta vs tors. theta energy: -52.570
Dist. restrs. and SS energy: 10.095 (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: 7
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -1261.576917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.576917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.660323 (E_RNA)
where:
Base-Base interactions energy: -896.908
where: short stacking energy: -374.758
Base-Backbone interact. energy: 0.279
local terms energy: -368.470586
where:
bonds (distance) C4'-P energy: -72.285
bonds (distance) P-C4' energy: -66.278
flat angles C4'-P-C4' energy: -76.531
flat angles P-C4'-P energy: -49.353
tors. eta vs tors. theta energy: -104.023
Dist. restrs. and SS energy: 2.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 400
Temperature: 0.964286
Total energy: -1177.129473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.129473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1178.396157 (E_RNA)
where:
Base-Base interactions energy: -833.789
where: short stacking energy: -334.913
Base-Backbone interact. energy: -0.259
local terms energy: -344.348617
where:
bonds (distance) C4'-P energy: -65.778
bonds (distance) P-C4' energy: -59.343
flat angles C4'-P-C4' energy: -73.788
flat angles P-C4'-P energy: -53.009
tors. eta vs tors. theta energy: -92.430
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: 3, replica: 4
=====================================
Write number: 400
Temperature: 1.028571
Total energy: -1148.668453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.668453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.311429 (E_RNA)
where:
Base-Base interactions energy: -819.366
where: short stacking energy: -344.323
Base-Backbone interact. energy: -0.658
local terms energy: -331.287451
where:
bonds (distance) C4'-P energy: -48.178
bonds (distance) P-C4' energy: -65.819
flat angles C4'-P-C4' energy: -73.419
flat angles P-C4'-P energy: -44.077
tors. eta vs tors. theta energy: -99.794
Dist. restrs. and SS energy: 2.643 (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: 6
=====================================
Write number: 400
Temperature: 1.092857
Total energy: -1096.269129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.269129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.409726 (E_RNA)
where:
Base-Base interactions energy: -784.621
where: short stacking energy: -315.144
Base-Backbone interact. energy: 0.458
local terms energy: -314.557999
where:
bonds (distance) C4'-P energy: -62.686
bonds (distance) P-C4' energy: -62.774
flat angles C4'-P-C4' energy: -70.908
flat angles P-C4'-P energy: -45.008
tors. eta vs tors. theta energy: -73.182
Dist. restrs. and SS energy: 2.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 400
Temperature: 1.157143
Total energy: -1046.070932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.070932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.826854 (E_RNA)
where:
Base-Base interactions energy: -756.821
where: short stacking energy: -320.760
Base-Backbone interact. energy: 1.906
local terms energy: -293.912464
where:
bonds (distance) C4'-P energy: -40.799
bonds (distance) P-C4' energy: -63.868
flat angles C4'-P-C4' energy: -62.825
flat angles P-C4'-P energy: -45.270
tors. eta vs tors. theta energy: -81.151
Dist. restrs. and SS energy: 2.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 400
Temperature: 1.221429
Total energy: -1025.922481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.922481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.182288 (E_RNA)
where:
Base-Base interactions energy: -745.178
where: short stacking energy: -288.608
Base-Backbone interact. energy: -1.979
local terms energy: -281.025086
where:
bonds (distance) C4'-P energy: -58.127
bonds (distance) P-C4' energy: -55.793
flat angles C4'-P-C4' energy: -53.632
flat angles P-C4'-P energy: -35.775
tors. eta vs tors. theta energy: -77.697
Dist. restrs. and SS energy: 2.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 400
Temperature: 1.285714
Total energy: -952.443604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.443604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.353747 (E_RNA)
where:
Base-Base interactions energy: -686.428
where: short stacking energy: -275.068
Base-Backbone interact. energy: -1.156
local terms energy: -272.769388
where:
bonds (distance) C4'-P energy: -51.915
bonds (distance) P-C4' energy: -43.079
flat angles C4'-P-C4' energy: -62.355
flat angles P-C4'-P energy: -41.201
tors. eta vs tors. theta energy: -74.220
Dist. restrs. and SS energy: 7.910 (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: 8
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -808.880360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.880360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.654388 (E_RNA)
where:
Base-Base interactions energy: -575.802
where: short stacking energy: -232.120
Base-Backbone interact. energy: -0.842
local terms energy: -247.010466
where:
bonds (distance) C4'-P energy: -41.452
bonds (distance) P-C4' energy: -55.371
flat angles C4'-P-C4' energy: -51.072
flat angles P-C4'-P energy: -40.785
tors. eta vs tors. theta energy: -58.331
Dist. restrs. and SS energy: 14.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -1259.260691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.260691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.171470 (E_RNA)
where:
Base-Base interactions energy: -894.019
where: short stacking energy: -364.265
Base-Backbone interact. energy: -1.610
local terms energy: -365.541943
where:
bonds (distance) C4'-P energy: -63.406
bonds (distance) P-C4' energy: -63.397
flat angles C4'-P-C4' energy: -74.704
flat angles P-C4'-P energy: -59.680
tors. eta vs tors. theta energy: -104.355
Dist. restrs. and SS energy: 1.911 (S_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: 401
Temperature: 0.964286
Total energy: -1183.493397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.493397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.982446 (E_RNA)
where:
Base-Base interactions energy: -834.701
where: short stacking energy: -344.203
Base-Backbone interact. energy: -1.030
local terms energy: -350.251739
where:
bonds (distance) C4'-P energy: -58.898
bonds (distance) P-C4' energy: -68.458
flat angles C4'-P-C4' energy: -79.810
flat angles P-C4'-P energy: -50.319
tors. eta vs tors. theta energy: -92.767
Dist. restrs. and SS energy: 2.489 (S_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: 401
Temperature: 1.028571
Total energy: -1162.397147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.397147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.802301 (E_RNA)
where:
Base-Base interactions energy: -831.942
where: short stacking energy: -343.209
Base-Backbone interact. energy: 0.225
local terms energy: -332.084660
where:
bonds (distance) C4'-P energy: -56.613
bonds (distance) P-C4' energy: -67.736
flat angles C4'-P-C4' energy: -62.941
flat angles P-C4'-P energy: -48.310
tors. eta vs tors. theta energy: -96.485
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: 4, replica: 6
=====================================
Write number: 401
Temperature: 1.092857
Total energy: -1096.016809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.016809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.308524 (E_RNA)
where:
Base-Base interactions energy: -761.375
where: short stacking energy: -293.554
Base-Backbone interact. energy: 0.798
local terms energy: -338.919635
where:
bonds (distance) C4'-P energy: -61.270
bonds (distance) P-C4' energy: -68.228
flat angles C4'-P-C4' energy: -77.989
flat angles P-C4'-P energy: -57.489
tors. eta vs tors. theta energy: -73.943
Dist. restrs. and SS energy: 3.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 401
Temperature: 1.157143
Total energy: -1025.749126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.749126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.574188 (E_RNA)
where:
Base-Base interactions energy: -718.984
where: short stacking energy: -289.632
Base-Backbone interact. energy: -1.295
local terms energy: -308.295317
where:
bonds (distance) C4'-P energy: -61.246
bonds (distance) P-C4' energy: -65.137
flat angles C4'-P-C4' energy: -66.932
flat angles P-C4'-P energy: -43.937
tors. eta vs tors. theta energy: -71.042
Dist. restrs. and SS energy: 2.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 401
Temperature: 1.221429
Total energy: -1026.176594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1026.176594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.390689 (E_RNA)
where:
Base-Base interactions energy: -746.521
where: short stacking energy: -304.883
Base-Backbone interact. energy: 4.422
local terms energy: -286.292102
where:
bonds (distance) C4'-P energy: -46.077
bonds (distance) P-C4' energy: -58.583
flat angles C4'-P-C4' energy: -59.316
flat angles P-C4'-P energy: -44.711
tors. eta vs tors. theta energy: -77.605
Dist. restrs. and SS energy: 2.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 401
Temperature: 1.285714
Total energy: -951.237752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.237752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.098505 (E_RNA)
where:
Base-Base interactions energy: -674.025
where: short stacking energy: -263.737
Base-Backbone interact. energy: 0.516
local terms energy: -282.589207
where:
bonds (distance) C4'-P energy: -56.317
bonds (distance) P-C4' energy: -57.001
flat angles C4'-P-C4' energy: -65.626
flat angles P-C4'-P energy: -34.655
tors. eta vs tors. theta energy: -68.990
Dist. restrs. and SS energy: 4.861 (S_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: 401
Temperature: 1.350000
Total energy: -852.497077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -852.497077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.927649 (E_RNA)
where:
Base-Base interactions energy: -597.117
where: short stacking energy: -234.911
Base-Backbone interact. energy: 0.980
local terms energy: -264.790071
where:
bonds (distance) C4'-P energy: -57.699
bonds (distance) P-C4' energy: -47.724
flat angles C4'-P-C4' energy: -59.607
flat angles P-C4'-P energy: -43.655
tors. eta vs tors. theta energy: -56.105
Dist. restrs. and SS energy: 8.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -1255.726686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.726686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.820410 (E_RNA)
where:
Base-Base interactions energy: -892.771
where: short stacking energy: -371.445
Base-Backbone interact. energy: -1.118
local terms energy: -362.931045
where:
bonds (distance) C4'-P energy: -56.697
bonds (distance) P-C4' energy: -64.763
flat angles C4'-P-C4' energy: -80.219
flat angles P-C4'-P energy: -53.490
tors. eta vs tors. theta energy: -107.763
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: 2, replica: 4
=====================================
Write number: 402
Temperature: 0.964286
Total energy: -1178.787139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1178.787139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1181.526753 (E_RNA)
where:
Base-Base interactions energy: -820.297
where: short stacking energy: -343.201
Base-Backbone interact. energy: -0.730
local terms energy: -360.500350
where:
bonds (distance) C4'-P energy: -63.635
bonds (distance) P-C4' energy: -72.179
flat angles C4'-P-C4' energy: -80.049
flat angles P-C4'-P energy: -51.566
tors. eta vs tors. theta energy: -93.072
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: 3, replica: 5
=====================================
Write number: 402
Temperature: 1.028571
Total energy: -1158.285037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1158.285037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.476750 (E_RNA)
where:
Base-Base interactions energy: -830.385
where: short stacking energy: -349.873
Base-Backbone interact. energy: 2.692
local terms energy: -332.783510
where:
bonds (distance) C4'-P energy: -60.078
bonds (distance) P-C4' energy: -65.414
flat angles C4'-P-C4' energy: -67.330
flat angles P-C4'-P energy: -40.243
tors. eta vs tors. theta energy: -99.718
Dist. restrs. and SS energy: 2.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 402
Temperature: 1.092857
Total energy: -1080.152184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.152184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1081.908792 (E_RNA)
where:
Base-Base interactions energy: -766.280
where: short stacking energy: -308.270
Base-Backbone interact. energy: -1.535
local terms energy: -314.094178
where:
bonds (distance) C4'-P energy: -58.647
bonds (distance) P-C4' energy: -58.607
flat angles C4'-P-C4' energy: -73.464
flat angles P-C4'-P energy: -42.638
tors. eta vs tors. theta energy: -80.738
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: 5, replica: 3
=====================================
Write number: 402
Temperature: 1.157143
Total energy: -1082.233509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1082.233509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.547775 (E_RNA)
where:
Base-Base interactions energy: -768.523
where: short stacking energy: -311.446
Base-Backbone interact. energy: -0.891
local terms energy: -314.132880
where:
bonds (distance) C4'-P energy: -59.987
bonds (distance) P-C4' energy: -67.777
flat angles C4'-P-C4' energy: -66.343
flat angles P-C4'-P energy: -44.337
tors. eta vs tors. theta energy: -75.689
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 402
Temperature: 1.221429
Total energy: -1031.830455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.830455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.705854 (E_RNA)
where:
Base-Base interactions energy: -731.514
where: short stacking energy: -308.671
Base-Backbone interact. energy: -0.586
local terms energy: -305.605690
where:
bonds (distance) C4'-P energy: -54.527
bonds (distance) P-C4' energy: -53.887
flat angles C4'-P-C4' energy: -73.280
flat angles P-C4'-P energy: -42.007
tors. eta vs tors. theta energy: -81.906
Dist. restrs. and SS energy: 5.875 (S_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: 402
Temperature: 1.285714
Total energy: -940.393679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.393679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.978248 (E_RNA)
where:
Base-Base interactions energy: -656.982
where: short stacking energy: -269.220
Base-Backbone interact. energy: -0.158
local terms energy: -291.838881
where:
bonds (distance) C4'-P energy: -68.317
bonds (distance) P-C4' energy: -63.083
flat angles C4'-P-C4' energy: -53.888
flat angles P-C4'-P energy: -38.344
tors. eta vs tors. theta energy: -68.206
Dist. restrs. and SS energy: 8.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -822.207227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.207227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -830.598207 (E_RNA)
where:
Base-Base interactions energy: -586.288
where: short stacking energy: -230.073
Base-Backbone interact. energy: -1.080
local terms energy: -243.229598
where:
bonds (distance) C4'-P energy: -56.851
bonds (distance) P-C4' energy: -56.024
flat angles C4'-P-C4' energy: -50.944
flat angles P-C4'-P energy: -29.676
tors. eta vs tors. theta energy: -49.734
Dist. restrs. and SS energy: 8.391 (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: 7
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -1251.662955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.662955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.269233 (E_RNA)
where:
Base-Base interactions energy: -886.239
where: short stacking energy: -365.469
Base-Backbone interact. energy: -1.211
local terms energy: -365.818672
where:
bonds (distance) C4'-P energy: -62.968
bonds (distance) P-C4' energy: -65.978
flat angles C4'-P-C4' energy: -75.429
flat angles P-C4'-P energy: -49.379
tors. eta vs tors. theta energy: -112.064
Dist. restrs. and SS energy: 1.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 403
Temperature: 0.964286
Total energy: -1167.774014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.774014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.102249 (E_RNA)
where:
Base-Base interactions energy: -824.201
where: short stacking energy: -341.530
Base-Backbone interact. energy: -0.626
local terms energy: -345.275251
where:
bonds (distance) C4'-P energy: -56.741
bonds (distance) P-C4' energy: -64.955
flat angles C4'-P-C4' energy: -78.135
flat angles P-C4'-P energy: -52.379
tors. eta vs tors. theta energy: -93.065
Dist. restrs. and SS energy: 2.328 (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: 4
=====================================
Write number: 403
Temperature: 1.028571
Total energy: -1167.427947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.427947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.107273 (E_RNA)
where:
Base-Base interactions energy: -808.490
where: short stacking energy: -322.302
Base-Backbone interact. energy: -1.879
local terms energy: -358.738162
where:
bonds (distance) C4'-P energy: -69.204
bonds (distance) P-C4' energy: -67.158
flat angles C4'-P-C4' energy: -71.927
flat angles P-C4'-P energy: -57.462
tors. eta vs tors. theta energy: -92.987
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 403
Temperature: 1.092857
Total energy: -1095.912873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.912873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.699429 (E_RNA)
where:
Base-Base interactions energy: -776.618
where: short stacking energy: -304.078
Base-Backbone interact. energy: 0.276
local terms energy: -322.357557
where:
bonds (distance) C4'-P energy: -57.305
bonds (distance) P-C4' energy: -66.183
flat angles C4'-P-C4' energy: -70.252
flat angles P-C4'-P energy: -47.333
tors. eta vs tors. theta energy: -81.285
Dist. restrs. and SS energy: 2.787 (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: 3
=====================================
Write number: 403
Temperature: 1.157143
Total energy: -1053.246929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.246929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.891912 (E_RNA)
where:
Base-Base interactions energy: -749.758
where: short stacking energy: -293.529
Base-Backbone interact. energy: -0.476
local terms energy: -304.658795
where:
bonds (distance) C4'-P energy: -50.833
bonds (distance) P-C4' energy: -51.787
flat angles C4'-P-C4' energy: -76.922
flat angles P-C4'-P energy: -37.122
tors. eta vs tors. theta energy: -87.995
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: 6, replica: 1
=====================================
Write number: 403
Temperature: 1.221429
Total energy: -1031.648361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1031.648361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.663791 (E_RNA)
where:
Base-Base interactions energy: -728.191
where: short stacking energy: -305.212
Base-Backbone interact. energy: -0.745
local terms energy: -304.727814
where:
bonds (distance) C4'-P energy: -52.766
bonds (distance) P-C4' energy: -51.075
flat angles C4'-P-C4' energy: -68.155
flat angles P-C4'-P energy: -41.344
tors. eta vs tors. theta energy: -91.388
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 403
Temperature: 1.285714
Total energy: -957.053695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -957.053695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.224475 (E_RNA)
where:
Base-Base interactions energy: -689.309
where: short stacking energy: -280.314
Base-Backbone interact. energy: 3.638
local terms energy: -275.553199
where:
bonds (distance) C4'-P energy: -57.631
bonds (distance) P-C4' energy: -56.745
flat angles C4'-P-C4' energy: -61.829
flat angles P-C4'-P energy: -23.257
tors. eta vs tors. theta energy: -76.090
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: 8, replica: 8
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -814.753985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -814.753985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.288667 (E_RNA)
where:
Base-Base interactions energy: -579.462
where: short stacking energy: -221.529
Base-Backbone interact. energy: -0.354
local terms energy: -246.473263
where:
bonds (distance) C4'-P energy: -46.970
bonds (distance) P-C4' energy: -49.987
flat angles C4'-P-C4' energy: -53.092
flat angles P-C4'-P energy: -44.960
tors. eta vs tors. theta energy: -51.463
Dist. restrs. and SS energy: 11.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -1263.442930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.442930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.348941 (E_RNA)
where:
Base-Base interactions energy: -897.424
where: short stacking energy: -371.724
Base-Backbone interact. energy: -2.576
local terms energy: -365.348970
where:
bonds (distance) C4'-P energy: -59.592
bonds (distance) P-C4' energy: -73.105
flat angles C4'-P-C4' energy: -73.505
flat angles P-C4'-P energy: -55.708
tors. eta vs tors. theta energy: -103.439
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: 2, replica: 5
=====================================
Write number: 404
Temperature: 0.964286
Total energy: -1168.661908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.661908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1171.811942 (E_RNA)
where:
Base-Base interactions energy: -826.419
where: short stacking energy: -333.936
Base-Backbone interact. energy: -0.289
local terms energy: -345.103278
where:
bonds (distance) C4'-P energy: -60.539
bonds (distance) P-C4' energy: -71.952
flat angles C4'-P-C4' energy: -76.918
flat angles P-C4'-P energy: -52.800
tors. eta vs tors. theta energy: -82.894
Dist. restrs. and SS energy: 3.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 404
Temperature: 1.028571
Total energy: -1162.883218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.883218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.652951 (E_RNA)
where:
Base-Base interactions energy: -813.601
where: short stacking energy: -345.409
Base-Backbone interact. energy: -0.454
local terms energy: -351.598219
where:
bonds (distance) C4'-P energy: -58.540
bonds (distance) P-C4' energy: -65.105
flat angles C4'-P-C4' energy: -79.287
flat angles P-C4'-P energy: -55.356
tors. eta vs tors. theta energy: -93.310
Dist. restrs. and SS energy: 2.770 (S_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: 404
Temperature: 1.092857
Total energy: -1106.859364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.859364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.838485 (E_RNA)
where:
Base-Base interactions energy: -801.451
where: short stacking energy: -314.272
Base-Backbone interact. energy: 1.959
local terms energy: -309.345717
where:
bonds (distance) C4'-P energy: -44.299
bonds (distance) P-C4' energy: -64.034
flat angles C4'-P-C4' energy: -73.752
flat angles P-C4'-P energy: -49.529
tors. eta vs tors. theta energy: -77.732
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: 5, replica: 3
=====================================
Write number: 404
Temperature: 1.157143
Total energy: -1052.140201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.140201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.612834 (E_RNA)
where:
Base-Base interactions energy: -772.358
where: short stacking energy: -297.734
Base-Backbone interact. energy: 1.596
local terms energy: -282.851254
where:
bonds (distance) C4'-P energy: -53.857
bonds (distance) P-C4' energy: -56.493
flat angles C4'-P-C4' energy: -47.925
flat angles P-C4'-P energy: -39.716
tors. eta vs tors. theta energy: -84.859
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: 1
=====================================
Write number: 404
Temperature: 1.221429
Total energy: -1034.702257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.702257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.673345 (E_RNA)
where:
Base-Base interactions energy: -733.234
where: short stacking energy: -295.240
Base-Backbone interact. energy: -0.145
local terms energy: -302.294739
where:
bonds (distance) C4'-P energy: -52.975
bonds (distance) P-C4' energy: -61.918
flat angles C4'-P-C4' energy: -59.588
flat angles P-C4'-P energy: -40.279
tors. eta vs tors. theta energy: -87.535
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: 7, replica: 2
=====================================
Write number: 404
Temperature: 1.285714
Total energy: -958.219449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -958.219449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.825539 (E_RNA)
where:
Base-Base interactions energy: -682.048
where: short stacking energy: -277.897
Base-Backbone interact. energy: -0.468
local terms energy: -281.310380
where:
bonds (distance) C4'-P energy: -46.492
bonds (distance) P-C4' energy: -61.935
flat angles C4'-P-C4' energy: -71.262
flat angles P-C4'-P energy: -32.998
tors. eta vs tors. theta energy: -68.624
Dist. restrs. and SS energy: 5.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -808.190464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -808.190464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.798769 (E_RNA)
where:
Base-Base interactions energy: -583.342
where: short stacking energy: -232.128
Base-Backbone interact. energy: 1.394
local terms energy: -233.850320
where:
bonds (distance) C4'-P energy: -50.640
bonds (distance) P-C4' energy: -45.959
flat angles C4'-P-C4' energy: -56.655
flat angles P-C4'-P energy: -31.612
tors. eta vs tors. theta energy: -48.985
Dist. restrs. and SS energy: 7.608 (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: 405
Temperature: 0.900000
Total energy: -1236.146486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.146486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.954404 (E_RNA)
where:
Base-Base interactions energy: -872.712
where: short stacking energy: -366.623
Base-Backbone interact. energy: -0.003
local terms energy: -365.821261
where:
bonds (distance) C4'-P energy: -62.066
bonds (distance) P-C4' energy: -66.829
flat angles C4'-P-C4' energy: -79.056
flat angles P-C4'-P energy: -53.072
tors. eta vs tors. theta energy: -104.798
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 405
Temperature: 0.964286
Total energy: -1172.125262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.125262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.062757 (E_RNA)
where:
Base-Base interactions energy: -821.540
where: short stacking energy: -334.627
Base-Backbone interact. energy: -2.034
local terms energy: -351.489024
where:
bonds (distance) C4'-P energy: -70.763
bonds (distance) P-C4' energy: -67.943
flat angles C4'-P-C4' energy: -75.159
flat angles P-C4'-P energy: -46.874
tors. eta vs tors. theta energy: -90.748
Dist. restrs. and SS energy: 2.937 (S_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: 405
Temperature: 1.028571
Total energy: -1159.577933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.577933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.034295 (E_RNA)
where:
Base-Base interactions energy: -822.486
where: short stacking energy: -344.445
Base-Backbone interact. energy: -0.120
local terms energy: -338.428106
where:
bonds (distance) C4'-P energy: -45.662
bonds (distance) P-C4' energy: -72.546
flat angles C4'-P-C4' energy: -71.641
flat angles P-C4'-P energy: -48.570
tors. eta vs tors. theta energy: -100.009
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: 6
=====================================
Write number: 405
Temperature: 1.092857
Total energy: -1083.094392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.094392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.353453 (E_RNA)
where:
Base-Base interactions energy: -779.121
where: short stacking energy: -309.958
Base-Backbone interact. energy: -0.735
local terms energy: -305.497881
where:
bonds (distance) C4'-P energy: -56.804
bonds (distance) P-C4' energy: -51.893
flat angles C4'-P-C4' energy: -73.086
flat angles P-C4'-P energy: -44.203
tors. eta vs tors. theta energy: -79.513
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: 5, replica: 3
=====================================
Write number: 405
Temperature: 1.157143
Total energy: -1052.520302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.520302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.203119 (E_RNA)
where:
Base-Base interactions energy: -771.235
where: short stacking energy: -300.677
Base-Backbone interact. energy: 0.516
local terms energy: -283.484200
where:
bonds (distance) C4'-P energy: -44.550
bonds (distance) P-C4' energy: -65.679
flat angles C4'-P-C4' energy: -54.125
flat angles P-C4'-P energy: -43.430
tors. eta vs tors. theta energy: -75.700
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: 1
=====================================
Write number: 405
Temperature: 1.221429
Total energy: -997.195414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -997.195414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1000.947954 (E_RNA)
where:
Base-Base interactions energy: -708.538
where: short stacking energy: -282.134
Base-Backbone interact. energy: -1.171
local terms energy: -291.238705
where:
bonds (distance) C4'-P energy: -49.236
bonds (distance) P-C4' energy: -61.094
flat angles C4'-P-C4' energy: -68.286
flat angles P-C4'-P energy: -38.483
tors. eta vs tors. theta energy: -74.140
Dist. restrs. and SS energy: 3.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 405
Temperature: 1.285714
Total energy: -940.020630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -940.020630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -950.789481 (E_RNA)
where:
Base-Base interactions energy: -665.947
where: short stacking energy: -256.723
Base-Backbone interact. energy: -2.034
local terms energy: -282.807717
where:
bonds (distance) C4'-P energy: -48.745
bonds (distance) P-C4' energy: -47.824
flat angles C4'-P-C4' energy: -68.562
flat angles P-C4'-P energy: -46.377
tors. eta vs tors. theta energy: -71.300
Dist. restrs. and SS energy: 10.769 (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: 8
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -807.031912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.031912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -819.089136 (E_RNA)
where:
Base-Base interactions energy: -571.705
where: short stacking energy: -237.006
Base-Backbone interact. energy: -1.217
local terms energy: -246.167124
where:
bonds (distance) C4'-P energy: -42.234
bonds (distance) P-C4' energy: -56.025
flat angles C4'-P-C4' energy: -59.552
flat angles P-C4'-P energy: -35.588
tors. eta vs tors. theta energy: -52.769
Dist. restrs. and SS energy: 12.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -1247.596198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.596198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.051501 (E_RNA)
where:
Base-Base interactions energy: -883.500
where: short stacking energy: -361.237
Base-Backbone interact. energy: 1.273
local terms energy: -367.479752
where:
bonds (distance) C4'-P energy: -66.171
bonds (distance) P-C4' energy: -71.058
flat angles C4'-P-C4' energy: -75.357
flat angles P-C4'-P energy: -53.357
tors. eta vs tors. theta energy: -101.536
Dist. restrs. and SS energy: 1.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 406
Temperature: 0.964286
Total energy: -1190.804950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.804950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1193.501552 (E_RNA)
where:
Base-Base interactions energy: -838.577
where: short stacking energy: -355.556
Base-Backbone interact. energy: -0.653
local terms energy: -354.272349
where:
bonds (distance) C4'-P energy: -64.319
bonds (distance) P-C4' energy: -60.837
flat angles C4'-P-C4' energy: -76.884
flat angles P-C4'-P energy: -51.148
tors. eta vs tors. theta energy: -101.084
Dist. restrs. and SS energy: 2.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 406
Temperature: 1.028571
Total energy: -1167.520972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.520972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.738578 (E_RNA)
where:
Base-Base interactions energy: -816.921
where: short stacking energy: -329.119
Base-Backbone interact. energy: -0.911
local terms energy: -350.906884
where:
bonds (distance) C4'-P energy: -57.124
bonds (distance) P-C4' energy: -66.159
flat angles C4'-P-C4' energy: -74.968
flat angles P-C4'-P energy: -56.204
tors. eta vs tors. theta energy: -96.451
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: 4, replica: 6
=====================================
Write number: 406
Temperature: 1.092857
Total energy: -1111.933810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1111.933810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1114.528550 (E_RNA)
where:
Base-Base interactions energy: -811.791
where: short stacking energy: -324.423
Base-Backbone interact. energy: -0.117
local terms energy: -302.620815
where:
bonds (distance) C4'-P energy: -58.934
bonds (distance) P-C4' energy: -61.007
flat angles C4'-P-C4' energy: -74.763
flat angles P-C4'-P energy: -27.402
tors. eta vs tors. theta energy: -80.514
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: 5, replica: 3
=====================================
Write number: 406
Temperature: 1.157143
Total energy: -1094.952836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.952836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.148027 (E_RNA)
where:
Base-Base interactions energy: -779.952
where: short stacking energy: -315.877
Base-Backbone interact. energy: -1.173
local terms energy: -316.023435
where:
bonds (distance) C4'-P energy: -61.356
bonds (distance) P-C4' energy: -55.572
flat angles C4'-P-C4' energy: -67.623
flat angles P-C4'-P energy: -44.796
tors. eta vs tors. theta energy: -86.676
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: 6, replica: 1
=====================================
Write number: 406
Temperature: 1.221429
Total energy: -1016.241348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.241348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1019.204494 (E_RNA)
where:
Base-Base interactions energy: -733.118
where: short stacking energy: -285.238
Base-Backbone interact. energy: -0.700
local terms energy: -285.385901
where:
bonds (distance) C4'-P energy: -38.522
bonds (distance) P-C4' energy: -46.574
flat angles C4'-P-C4' energy: -71.972
flat angles P-C4'-P energy: -48.772
tors. eta vs tors. theta energy: -79.546
Dist. restrs. and SS energy: 2.963 (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: 2
=====================================
Write number: 406
Temperature: 1.285714
Total energy: -914.500030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.500030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -922.864104 (E_RNA)
where:
Base-Base interactions energy: -646.712
where: short stacking energy: -277.678
Base-Backbone interact. energy: 0.870
local terms energy: -277.022495
where:
bonds (distance) C4'-P energy: -49.306
bonds (distance) P-C4' energy: -49.880
flat angles C4'-P-C4' energy: -56.091
flat angles P-C4'-P energy: -42.779
tors. eta vs tors. theta energy: -78.966
Dist. restrs. and SS energy: 8.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -797.106205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.106205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -811.585670 (E_RNA)
where:
Base-Base interactions energy: -559.680
where: short stacking energy: -221.755
Base-Backbone interact. energy: -0.233
local terms energy: -251.673489
where:
bonds (distance) C4'-P energy: -56.923
bonds (distance) P-C4' energy: -60.235
flat angles C4'-P-C4' energy: -50.602
flat angles P-C4'-P energy: -32.238
tors. eta vs tors. theta energy: -51.674
Dist. restrs. and SS energy: 14.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -1265.255639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.255639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.358478 (E_RNA)
where:
Base-Base interactions energy: -895.640
where: short stacking energy: -393.368
Base-Backbone interact. energy: -1.610
local terms energy: -370.108909
where:
bonds (distance) C4'-P energy: -53.956
bonds (distance) P-C4' energy: -74.033
flat angles C4'-P-C4' energy: -77.185
flat angles P-C4'-P energy: -57.416
tors. eta vs tors. theta energy: -107.519
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: 2, replica: 4
=====================================
Write number: 407
Temperature: 0.964286
Total energy: -1170.917734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.917734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.373553 (E_RNA)
where:
Base-Base interactions energy: -821.579
where: short stacking energy: -340.415
Base-Backbone interact. energy: -1.246
local terms energy: -350.548657
where:
bonds (distance) C4'-P energy: -55.712
bonds (distance) P-C4' energy: -70.172
flat angles C4'-P-C4' energy: -70.589
flat angles P-C4'-P energy: -52.014
tors. eta vs tors. theta energy: -102.062
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: 3, replica: 5
=====================================
Write number: 407
Temperature: 1.028571
Total energy: -1144.116187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.116187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.376096 (E_RNA)
where:
Base-Base interactions energy: -812.418
where: short stacking energy: -339.405
Base-Backbone interact. energy: -0.337
local terms energy: -333.621705
where:
bonds (distance) C4'-P energy: -58.853
bonds (distance) P-C4' energy: -63.934
flat angles C4'-P-C4' energy: -71.438
flat angles P-C4'-P energy: -50.091
tors. eta vs tors. theta energy: -89.307
Dist. restrs. and SS energy: 2.260 (S_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: 407
Temperature: 1.092857
Total energy: -1096.510246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.510246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.401260 (E_RNA)
where:
Base-Base interactions energy: -801.608
where: short stacking energy: -325.824
Base-Backbone interact. energy: 2.335
local terms energy: -300.127623
where:
bonds (distance) C4'-P energy: -45.572
bonds (distance) P-C4' energy: -69.332
flat angles C4'-P-C4' energy: -66.246
flat angles P-C4'-P energy: -40.877
tors. eta vs tors. theta energy: -78.101
Dist. restrs. and SS energy: 2.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 407
Temperature: 1.157143
Total energy: -1097.640389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.640389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.838686 (E_RNA)
where:
Base-Base interactions energy: -785.729
where: short stacking energy: -322.013
Base-Backbone interact. energy: 0.023
local terms energy: -314.132397
where:
bonds (distance) C4'-P energy: -56.074
bonds (distance) P-C4' energy: -64.827
flat angles C4'-P-C4' energy: -67.281
flat angles P-C4'-P energy: -34.139
tors. eta vs tors. theta energy: -91.811
Dist. restrs. and SS energy: 2.198 (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: 1
=====================================
Write number: 407
Temperature: 1.221429
Total energy: -1027.477195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.477195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.016259 (E_RNA)
where:
Base-Base interactions energy: -723.940
where: short stacking energy: -279.822
Base-Backbone interact. energy: -0.428
local terms energy: -305.648265
where:
bonds (distance) C4'-P energy: -55.110
bonds (distance) P-C4' energy: -53.365
flat angles C4'-P-C4' energy: -65.051
flat angles P-C4'-P energy: -50.778
tors. eta vs tors. theta energy: -81.344
Dist. restrs. and SS energy: 2.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 407
Temperature: 1.285714
Total energy: -939.272752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -939.272752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.249584 (E_RNA)
where:
Base-Base interactions energy: -670.832
where: short stacking energy: -277.291
Base-Backbone interact. energy: 1.876
local terms energy: -284.293453
where:
bonds (distance) C4'-P energy: -47.592
bonds (distance) P-C4' energy: -46.512
flat angles C4'-P-C4' energy: -65.201
flat angles P-C4'-P energy: -51.769
tors. eta vs tors. theta energy: -73.219
Dist. restrs. and SS energy: 13.977 (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: 8
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -803.239591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.239591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -812.769185 (E_RNA)
where:
Base-Base interactions energy: -566.612
where: short stacking energy: -220.735
Base-Backbone interact. energy: -1.925
local terms energy: -244.232411
where:
bonds (distance) C4'-P energy: -51.986
bonds (distance) P-C4' energy: -48.054
flat angles C4'-P-C4' energy: -56.911
flat angles P-C4'-P energy: -34.876
tors. eta vs tors. theta energy: -52.405
Dist. restrs. and SS energy: 9.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -1267.083097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.083097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1269.026954 (E_RNA)
where:
Base-Base interactions energy: -892.810
where: short stacking energy: -386.375
Base-Backbone interact. energy: 0.145
local terms energy: -376.361800
where:
bonds (distance) C4'-P energy: -63.042
bonds (distance) P-C4' energy: -74.326
flat angles C4'-P-C4' energy: -73.122
flat angles P-C4'-P energy: -58.463
tors. eta vs tors. theta energy: -107.409
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: 2, replica: 4
=====================================
Write number: 408
Temperature: 0.964286
Total energy: -1197.925372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.925372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.517951 (E_RNA)
where:
Base-Base interactions energy: -849.510
where: short stacking energy: -359.611
Base-Backbone interact. energy: -0.486
local terms energy: -350.522289
where:
bonds (distance) C4'-P energy: -61.984
bonds (distance) P-C4' energy: -63.590
flat angles C4'-P-C4' energy: -79.658
flat angles P-C4'-P energy: -46.790
tors. eta vs tors. theta energy: -98.500
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: 3, replica: 5
=====================================
Write number: 408
Temperature: 1.028571
Total energy: -1163.033853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.033853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.163516 (E_RNA)
where:
Base-Base interactions energy: -811.527
where: short stacking energy: -323.206
Base-Backbone interact. energy: 1.138
local terms energy: -353.774655
where:
bonds (distance) C4'-P energy: -66.810
bonds (distance) P-C4' energy: -59.436
flat angles C4'-P-C4' energy: -75.469
flat angles P-C4'-P energy: -56.247
tors. eta vs tors. theta energy: -95.813
Dist. restrs. and SS energy: 1.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 408
Temperature: 1.092857
Total energy: -1118.401009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.401009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.314117 (E_RNA)
where:
Base-Base interactions energy: -806.789
where: short stacking energy: -334.632
Base-Backbone interact. energy: -2.276
local terms energy: -312.249735
where:
bonds (distance) C4'-P energy: -45.984
bonds (distance) P-C4' energy: -64.375
flat angles C4'-P-C4' energy: -61.407
flat angles P-C4'-P energy: -46.375
tors. eta vs tors. theta energy: -94.109
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: 5, replica: 3
=====================================
Write number: 408
Temperature: 1.157143
Total energy: -1101.287635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.287635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.819757 (E_RNA)
where:
Base-Base interactions energy: -775.513
where: short stacking energy: -327.222
Base-Backbone interact. energy: -2.125
local terms energy: -325.182095
where:
bonds (distance) C4'-P energy: -54.138
bonds (distance) P-C4' energy: -61.037
flat angles C4'-P-C4' energy: -68.988
flat angles P-C4'-P energy: -48.546
tors. eta vs tors. theta energy: -92.473
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: 6, replica: 1
=====================================
Write number: 408
Temperature: 1.221429
Total energy: -1058.430186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.430186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.102801 (E_RNA)
where:
Base-Base interactions energy: -744.864
where: short stacking energy: -298.553
Base-Backbone interact. energy: -0.949
local terms energy: -314.289936
where:
bonds (distance) C4'-P energy: -58.444
bonds (distance) P-C4' energy: -64.843
flat angles C4'-P-C4' energy: -67.040
flat angles P-C4'-P energy: -42.538
tors. eta vs tors. theta energy: -81.426
Dist. restrs. and SS energy: 1.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 408
Temperature: 1.285714
Total energy: -947.813622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.813622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.290516 (E_RNA)
where:
Base-Base interactions energy: -671.825
where: short stacking energy: -269.117
Base-Backbone interact. energy: -1.204
local terms energy: -282.261199
where:
bonds (distance) C4'-P energy: -63.229
bonds (distance) P-C4' energy: -54.402
flat angles C4'-P-C4' energy: -59.200
flat angles P-C4'-P energy: -24.041
tors. eta vs tors. theta energy: -81.389
Dist. restrs. and SS energy: 7.477 (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: 8
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -841.608453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -841.608453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -855.813290 (E_RNA)
where:
Base-Base interactions energy: -602.804
where: short stacking energy: -222.153
Base-Backbone interact. energy: -0.300
local terms energy: -252.709544
where:
bonds (distance) C4'-P energy: -60.424
bonds (distance) P-C4' energy: -39.342
flat angles C4'-P-C4' energy: -51.976
flat angles P-C4'-P energy: -47.882
tors. eta vs tors. theta energy: -53.084
Dist. restrs. and SS energy: 14.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -1265.081607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.081607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.640354 (E_RNA)
where:
Base-Base interactions energy: -897.516
where: short stacking energy: -384.898
Base-Backbone interact. energy: -1.037
local terms energy: -368.087663
where:
bonds (distance) C4'-P energy: -67.201
bonds (distance) P-C4' energy: -65.258
flat angles C4'-P-C4' energy: -76.213
flat angles P-C4'-P energy: -57.889
tors. eta vs tors. theta energy: -101.527
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: 2, replica: 4
=====================================
Write number: 409
Temperature: 0.964286
Total energy: -1196.073647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1196.073647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1198.092076 (E_RNA)
where:
Base-Base interactions energy: -860.219
where: short stacking energy: -355.858
Base-Backbone interact. energy: -1.100
local terms energy: -336.772944
where:
bonds (distance) C4'-P energy: -56.261
bonds (distance) P-C4' energy: -57.851
flat angles C4'-P-C4' energy: -73.382
flat angles P-C4'-P energy: -53.500
tors. eta vs tors. theta energy: -95.779
Dist. restrs. and SS energy: 2.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 409
Temperature: 1.028571
Total energy: -1167.477276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.477276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.826527 (E_RNA)
where:
Base-Base interactions energy: -832.361
where: short stacking energy: -333.723
Base-Backbone interact. energy: -0.522
local terms energy: -335.944136
where:
bonds (distance) C4'-P energy: -61.764
bonds (distance) P-C4' energy: -67.939
flat angles C4'-P-C4' energy: -70.372
flat angles P-C4'-P energy: -44.908
tors. eta vs tors. theta energy: -90.960
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: 4, replica: 6
=====================================
Write number: 409
Temperature: 1.092857
Total energy: -1101.747289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.747289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.862169 (E_RNA)
where:
Base-Base interactions energy: -791.919
where: short stacking energy: -320.496
Base-Backbone interact. energy: -1.625
local terms energy: -311.318511
where:
bonds (distance) C4'-P energy: -60.448
bonds (distance) P-C4' energy: -48.858
flat angles C4'-P-C4' energy: -69.349
flat angles P-C4'-P energy: -47.852
tors. eta vs tors. theta energy: -84.812
Dist. restrs. and SS energy: 3.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 409
Temperature: 1.157143
Total energy: -1062.111203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1062.111203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.062651 (E_RNA)
where:
Base-Base interactions energy: -751.888
where: short stacking energy: -317.985
Base-Backbone interact. energy: 0.493
local terms energy: -314.668466
where:
bonds (distance) C4'-P energy: -48.024
bonds (distance) P-C4' energy: -61.282
flat angles C4'-P-C4' energy: -64.967
flat angles P-C4'-P energy: -51.517
tors. eta vs tors. theta energy: -88.877
Dist. restrs. and SS energy: 3.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 409
Temperature: 1.221429
Total energy: -1058.918957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.918957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.730288 (E_RNA)
where:
Base-Base interactions energy: -753.911
where: short stacking energy: -310.882
Base-Backbone interact. energy: 0.014
local terms energy: -307.832979
where:
bonds (distance) C4'-P energy: -46.638
bonds (distance) P-C4' energy: -52.133
flat angles C4'-P-C4' energy: -73.695
flat angles P-C4'-P energy: -46.219
tors. eta vs tors. theta energy: -89.147
Dist. restrs. and SS energy: 2.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 409
Temperature: 1.285714
Total energy: -990.327705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -990.327705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.610517 (E_RNA)
where:
Base-Base interactions energy: -702.495
where: short stacking energy: -292.907
Base-Backbone interact. energy: 1.112
local terms energy: -294.227216
where:
bonds (distance) C4'-P energy: -51.190
bonds (distance) P-C4' energy: -56.267
flat angles C4'-P-C4' energy: -64.034
flat angles P-C4'-P energy: -42.513
tors. eta vs tors. theta energy: -80.223
Dist. restrs. and SS energy: 5.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -815.315230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -815.315230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.838039 (E_RNA)
where:
Base-Base interactions energy: -592.271
where: short stacking energy: -232.089
Base-Backbone interact. energy: 1.747
local terms energy: -241.314974
where:
bonds (distance) C4'-P energy: -46.003
bonds (distance) P-C4' energy: -43.364
flat angles C4'-P-C4' energy: -51.225
flat angles P-C4'-P energy: -38.702
tors. eta vs tors. theta energy: -62.021
Dist. restrs. and SS energy: 16.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -1228.818444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1228.818444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.428690 (E_RNA)
where:
Base-Base interactions energy: -861.019
where: short stacking energy: -344.274
Base-Backbone interact. energy: 1.019
local terms energy: -370.429455
where:
bonds (distance) C4'-P energy: -74.432
bonds (distance) P-C4' energy: -66.979
flat angles C4'-P-C4' energy: -77.131
flat angles P-C4'-P energy: -54.908
tors. eta vs tors. theta energy: -96.980
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: 2, replica: 4
=====================================
Write number: 410
Temperature: 0.964286
Total energy: -1188.808368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.808368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.427174 (E_RNA)
where:
Base-Base interactions energy: -845.768
where: short stacking energy: -347.939
Base-Backbone interact. energy: -1.098
local terms energy: -343.561130
where:
bonds (distance) C4'-P energy: -60.585
bonds (distance) P-C4' energy: -71.137
flat angles C4'-P-C4' energy: -73.354
flat angles P-C4'-P energy: -42.763
tors. eta vs tors. theta energy: -95.723
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: 3, replica: 5
=====================================
Write number: 410
Temperature: 1.028571
Total energy: -1170.739356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.739356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.307202 (E_RNA)
where:
Base-Base interactions energy: -816.076
where: short stacking energy: -333.120
Base-Backbone interact. energy: 0.570
local terms energy: -357.801085
where:
bonds (distance) C4'-P energy: -60.268
bonds (distance) P-C4' energy: -71.788
flat angles C4'-P-C4' energy: -75.160
flat angles P-C4'-P energy: -55.410
tors. eta vs tors. theta energy: -95.175
Dist. restrs. and SS energy: 2.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 410
Temperature: 1.092857
Total energy: -1105.708651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1105.708651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.027725 (E_RNA)
where:
Base-Base interactions energy: -778.887
where: short stacking energy: -310.063
Base-Backbone interact. energy: 1.741
local terms energy: -330.882022
where:
bonds (distance) C4'-P energy: -63.391
bonds (distance) P-C4' energy: -64.697
flat angles C4'-P-C4' energy: -69.857
flat angles P-C4'-P energy: -49.716
tors. eta vs tors. theta energy: -83.221
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 410
Temperature: 1.157143
Total energy: -1063.076631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1063.076631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.336211 (E_RNA)
where:
Base-Base interactions energy: -758.847
where: short stacking energy: -310.580
Base-Backbone interact. energy: 1.397
local terms energy: -306.885910
where:
bonds (distance) C4'-P energy: -60.580
bonds (distance) P-C4' energy: -51.289
flat angles C4'-P-C4' energy: -70.584
flat angles P-C4'-P energy: -38.768
tors. eta vs tors. theta energy: -85.665
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: 3
=====================================
Write number: 410
Temperature: 1.221429
Total energy: -1046.550343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.550343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.197205 (E_RNA)
where:
Base-Base interactions energy: -753.699
where: short stacking energy: -302.613
Base-Backbone interact. energy: -0.636
local terms energy: -294.862458
where:
bonds (distance) C4'-P energy: -49.320
bonds (distance) P-C4' energy: -59.604
flat angles C4'-P-C4' energy: -68.896
flat angles P-C4'-P energy: -34.224
tors. eta vs tors. theta energy: -82.819
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: 2
=====================================
Write number: 410
Temperature: 1.285714
Total energy: -973.476059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.476059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.812783 (E_RNA)
where:
Base-Base interactions energy: -692.100
where: short stacking energy: -264.149
Base-Backbone interact. energy: 2.724
local terms energy: -291.437148
where:
bonds (distance) C4'-P energy: -56.236
bonds (distance) P-C4' energy: -50.840
flat angles C4'-P-C4' energy: -71.009
flat angles P-C4'-P energy: -41.051
tors. eta vs tors. theta energy: -72.301
Dist. restrs. and SS energy: 7.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -743.777742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -743.777742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -768.037593 (E_RNA)
where:
Base-Base interactions energy: -523.337
where: short stacking energy: -211.804
Base-Backbone interact. energy: 0.388
local terms energy: -245.088826
where:
bonds (distance) C4'-P energy: -54.201
bonds (distance) P-C4' energy: -72.428
flat angles C4'-P-C4' energy: -42.709
flat angles P-C4'-P energy: -26.938
tors. eta vs tors. theta energy: -48.813
Dist. restrs. and SS energy: 24.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -1251.840253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1251.840253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1254.203436 (E_RNA)
where:
Base-Base interactions energy: -873.190
where: short stacking energy: -365.742
Base-Backbone interact. energy: -0.130
local terms energy: -380.883186
where:
bonds (distance) C4'-P energy: -68.343
bonds (distance) P-C4' energy: -70.509
flat angles C4'-P-C4' energy: -82.083
flat angles P-C4'-P energy: -57.052
tors. eta vs tors. theta energy: -102.896
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 411
Temperature: 0.964286
Total energy: -1192.654997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.654997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.484378 (E_RNA)
where:
Base-Base interactions energy: -836.697
where: short stacking energy: -356.604
Base-Backbone interact. energy: 3.309
local terms energy: -361.096547
where:
bonds (distance) C4'-P energy: -68.624
bonds (distance) P-C4' energy: -62.380
flat angles C4'-P-C4' energy: -73.947
flat angles P-C4'-P energy: -55.120
tors. eta vs tors. theta energy: -101.026
Dist. restrs. and SS energy: 1.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 411
Temperature: 1.028571
Total energy: -1160.217008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.217008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.301087 (E_RNA)
where:
Base-Base interactions energy: -800.067
where: short stacking energy: -335.726
Base-Backbone interact. energy: 0.547
local terms energy: -362.781041
where:
bonds (distance) C4'-P energy: -68.906
bonds (distance) P-C4' energy: -80.098
flat angles C4'-P-C4' energy: -76.228
flat angles P-C4'-P energy: -44.220
tors. eta vs tors. theta energy: -93.329
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: 4, replica: 6
=====================================
Write number: 411
Temperature: 1.092857
Total energy: -1121.588627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.588627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.895013 (E_RNA)
where:
Base-Base interactions energy: -812.665
where: short stacking energy: -318.780
Base-Backbone interact. energy: 0.214
local terms energy: -310.444006
where:
bonds (distance) C4'-P energy: -54.231
bonds (distance) P-C4' energy: -48.704
flat angles C4'-P-C4' energy: -78.026
flat angles P-C4'-P energy: -43.209
tors. eta vs tors. theta energy: -86.274
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: 5, replica: 1
=====================================
Write number: 411
Temperature: 1.157143
Total energy: -1096.298177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.298177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.776227 (E_RNA)
where:
Base-Base interactions energy: -770.377
where: short stacking energy: -317.039
Base-Backbone interact. energy: -0.202
local terms energy: -326.197123
where:
bonds (distance) C4'-P energy: -63.513
bonds (distance) P-C4' energy: -57.910
flat angles C4'-P-C4' energy: -62.532
flat angles P-C4'-P energy: -50.370
tors. eta vs tors. theta energy: -91.873
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: 3
=====================================
Write number: 411
Temperature: 1.221429
Total energy: -1039.222076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.222076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.884819 (E_RNA)
where:
Base-Base interactions energy: -748.171
where: short stacking energy: -293.659
Base-Backbone interact. energy: -0.368
local terms energy: -292.345255
where:
bonds (distance) C4'-P energy: -46.094
bonds (distance) P-C4' energy: -60.026
flat angles C4'-P-C4' energy: -60.287
flat angles P-C4'-P energy: -43.747
tors. eta vs tors. theta energy: -82.191
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: 7, replica: 2
=====================================
Write number: 411
Temperature: 1.285714
Total energy: -974.013739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.013739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.132511 (E_RNA)
where:
Base-Base interactions energy: -691.711
where: short stacking energy: -269.615
Base-Backbone interact. energy: 3.626
local terms energy: -292.047606
where:
bonds (distance) C4'-P energy: -56.569
bonds (distance) P-C4' energy: -55.954
flat angles C4'-P-C4' energy: -67.846
flat angles P-C4'-P energy: -38.785
tors. eta vs tors. theta energy: -72.894
Dist. restrs. and SS energy: 6.119 (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: 8
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -801.053635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -801.053635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.697185 (E_RNA)
where:
Base-Base interactions energy: -550.286
where: short stacking energy: -215.944
Base-Backbone interact. energy: -1.827
local terms energy: -268.584079
where:
bonds (distance) C4'-P energy: -47.061
bonds (distance) P-C4' energy: -58.074
flat angles C4'-P-C4' energy: -59.663
flat angles P-C4'-P energy: -47.229
tors. eta vs tors. theta energy: -56.558
Dist. restrs. and SS energy: 19.644 (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: 412
Temperature: 0.900000
Total energy: -1240.590654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.590654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.098189 (E_RNA)
where:
Base-Base interactions energy: -874.539
where: short stacking energy: -362.562
Base-Backbone interact. energy: -0.446
local terms energy: -367.113664
where:
bonds (distance) C4'-P energy: -66.125
bonds (distance) P-C4' energy: -65.673
flat angles C4'-P-C4' energy: -79.210
flat angles P-C4'-P energy: -53.436
tors. eta vs tors. theta energy: -102.670
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: 2, replica: 4
=====================================
Write number: 412
Temperature: 0.964286
Total energy: -1182.675958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1182.675958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.508779 (E_RNA)
where:
Base-Base interactions energy: -835.910
where: short stacking energy: -347.972
Base-Backbone interact. energy: -0.651
local terms energy: -346.947737
where:
bonds (distance) C4'-P energy: -58.092
bonds (distance) P-C4' energy: -71.982
flat angles C4'-P-C4' energy: -77.914
flat angles P-C4'-P energy: -41.502
tors. eta vs tors. theta energy: -97.457
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: 3, replica: 5
=====================================
Write number: 412
Temperature: 1.028571
Total energy: -1172.807489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.807489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.295597 (E_RNA)
where:
Base-Base interactions energy: -824.234
where: short stacking energy: -337.508
Base-Backbone interact. energy: 1.618
local terms energy: -352.680187
where:
bonds (distance) C4'-P energy: -57.194
bonds (distance) P-C4' energy: -64.896
flat angles C4'-P-C4' energy: -79.968
flat angles P-C4'-P energy: -52.664
tors. eta vs tors. theta energy: -97.958
Dist. restrs. and SS energy: 2.488 (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: 6
=====================================
Write number: 412
Temperature: 1.092857
Total energy: -1116.056505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.056505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.446623 (E_RNA)
where:
Base-Base interactions energy: -800.445
where: short stacking energy: -319.763
Base-Backbone interact. energy: -0.316
local terms energy: -316.685738
where:
bonds (distance) C4'-P energy: -59.455
bonds (distance) P-C4' energy: -62.540
flat angles C4'-P-C4' energy: -68.337
flat angles P-C4'-P energy: -41.750
tors. eta vs tors. theta energy: -84.604
Dist. restrs. and SS energy: 1.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 412
Temperature: 1.157143
Total energy: -1058.631657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.631657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.952013 (E_RNA)
where:
Base-Base interactions energy: -755.820
where: short stacking energy: -308.365
Base-Backbone interact. energy: -1.217
local terms energy: -303.915148
where:
bonds (distance) C4'-P energy: -56.900
bonds (distance) P-C4' energy: -55.210
flat angles C4'-P-C4' energy: -65.171
flat angles P-C4'-P energy: -40.501
tors. eta vs tors. theta energy: -86.133
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 412
Temperature: 1.221429
Total energy: -1040.508443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.508443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.299941 (E_RNA)
where:
Base-Base interactions energy: -753.546
where: short stacking energy: -310.668
Base-Backbone interact. energy: -2.168
local terms energy: -285.585903
where:
bonds (distance) C4'-P energy: -46.280
bonds (distance) P-C4' energy: -55.226
flat angles C4'-P-C4' energy: -61.405
flat angles P-C4'-P energy: -36.839
tors. eta vs tors. theta energy: -85.837
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 412
Temperature: 1.285714
Total energy: -1002.857022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.857022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.160476 (E_RNA)
where:
Base-Base interactions energy: -707.095
where: short stacking energy: -268.535
Base-Backbone interact. energy: -0.915
local terms energy: -301.150610
where:
bonds (distance) C4'-P energy: -69.534
bonds (distance) P-C4' energy: -53.695
flat angles C4'-P-C4' energy: -67.741
flat angles P-C4'-P energy: -40.691
tors. eta vs tors. theta energy: -69.489
Dist. restrs. and SS energy: 6.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -844.368980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -844.368980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -860.611875 (E_RNA)
where:
Base-Base interactions energy: -595.431
where: short stacking energy: -253.865
Base-Backbone interact. energy: -0.242
local terms energy: -264.938612
where:
bonds (distance) C4'-P energy: -58.876
bonds (distance) P-C4' energy: -51.063
flat angles C4'-P-C4' energy: -54.057
flat angles P-C4'-P energy: -39.210
tors. eta vs tors. theta energy: -61.732
Dist. restrs. and SS energy: 16.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -1239.782743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.782743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.139948 (E_RNA)
where:
Base-Base interactions energy: -877.939
where: short stacking energy: -367.370
Base-Backbone interact. energy: -1.455
local terms energy: -362.260418
where:
bonds (distance) C4'-P energy: -60.752
bonds (distance) P-C4' energy: -63.909
flat angles C4'-P-C4' energy: -76.912
flat angles P-C4'-P energy: -57.446
tors. eta vs tors. theta energy: -103.241
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 413
Temperature: 0.964286
Total energy: -1180.086675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.086675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.516225 (E_RNA)
where:
Base-Base interactions energy: -843.981
where: short stacking energy: -343.728
Base-Backbone interact. energy: 1.537
local terms energy: -340.072207
where:
bonds (distance) C4'-P energy: -65.522
bonds (distance) P-C4' energy: -66.582
flat angles C4'-P-C4' energy: -64.664
flat angles P-C4'-P energy: -49.063
tors. eta vs tors. theta energy: -94.241
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 413
Temperature: 1.028571
Total energy: -1168.107902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.107902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.552980 (E_RNA)
where:
Base-Base interactions energy: -821.910
where: short stacking energy: -328.815
Base-Backbone interact. energy: -0.119
local terms energy: -348.523995
where:
bonds (distance) C4'-P energy: -62.792
bonds (distance) P-C4' energy: -65.813
flat angles C4'-P-C4' energy: -74.516
flat angles P-C4'-P energy: -55.190
tors. eta vs tors. theta energy: -90.213
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: 4, replica: 6
=====================================
Write number: 413
Temperature: 1.092857
Total energy: -1113.778493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.778493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.300710 (E_RNA)
where:
Base-Base interactions energy: -804.010
where: short stacking energy: -324.461
Base-Backbone interact. energy: -2.190
local terms energy: -310.100950
where:
bonds (distance) C4'-P energy: -49.985
bonds (distance) P-C4' energy: -61.269
flat angles C4'-P-C4' energy: -65.682
flat angles P-C4'-P energy: -48.377
tors. eta vs tors. theta energy: -84.787
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 413
Temperature: 1.157143
Total energy: -1080.689065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.689065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.831837 (E_RNA)
where:
Base-Base interactions energy: -778.489
where: short stacking energy: -321.838
Base-Backbone interact. energy: -0.544
local terms energy: -303.799369
where:
bonds (distance) C4'-P energy: -51.471
bonds (distance) P-C4' energy: -60.987
flat angles C4'-P-C4' energy: -67.482
flat angles P-C4'-P energy: -42.848
tors. eta vs tors. theta energy: -81.011
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: 6, replica: 1
=====================================
Write number: 413
Temperature: 1.221429
Total energy: -995.861294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -995.861294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.210244 (E_RNA)
where:
Base-Base interactions energy: -693.933
where: short stacking energy: -274.536
Base-Backbone interact. energy: 2.419
local terms energy: -305.695845
where:
bonds (distance) C4'-P energy: -51.458
bonds (distance) P-C4' energy: -64.193
flat angles C4'-P-C4' energy: -65.865
flat angles P-C4'-P energy: -43.367
tors. eta vs tors. theta energy: -80.813
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: 7, replica: 2
=====================================
Write number: 413
Temperature: 1.285714
Total energy: -984.270407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.270407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.704728 (E_RNA)
where:
Base-Base interactions energy: -697.736
where: short stacking energy: -280.041
Base-Backbone interact. energy: -1.353
local terms energy: -288.615347
where:
bonds (distance) C4'-P energy: -56.300
bonds (distance) P-C4' energy: -60.556
flat angles C4'-P-C4' energy: -56.557
flat angles P-C4'-P energy: -37.593
tors. eta vs tors. theta energy: -77.609
Dist. restrs. and SS energy: 3.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -831.945354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -831.945354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.445061 (E_RNA)
where:
Base-Base interactions energy: -601.884
where: short stacking energy: -233.896
Base-Backbone interact. energy: 3.327
local terms energy: -245.888386
where:
bonds (distance) C4'-P energy: -56.865
bonds (distance) P-C4' energy: -51.372
flat angles C4'-P-C4' energy: -52.008
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -60.982
Dist. restrs. and SS energy: 12.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -1257.621886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1257.621886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.815196 (E_RNA)
where:
Base-Base interactions energy: -887.793
where: short stacking energy: -363.478
Base-Backbone interact. energy: -0.727
local terms energy: -370.814495
where:
bonds (distance) C4'-P energy: -68.590
bonds (distance) P-C4' energy: -68.715
flat angles C4'-P-C4' energy: -73.104
flat angles P-C4'-P energy: -56.542
tors. eta vs tors. theta energy: -103.863
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 414
Temperature: 0.964286
Total energy: -1183.872124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.872124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.957444 (E_RNA)
where:
Base-Base interactions energy: -837.239
where: short stacking energy: -336.800
Base-Backbone interact. energy: -0.318
local terms energy: -347.400446
where:
bonds (distance) C4'-P energy: -65.183
bonds (distance) P-C4' energy: -70.266
flat angles C4'-P-C4' energy: -69.376
flat angles P-C4'-P energy: -46.891
tors. eta vs tors. theta energy: -95.684
Dist. restrs. and SS energy: 1.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 414
Temperature: 1.028571
Total energy: -1186.466827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.466827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.718071 (E_RNA)
where:
Base-Base interactions energy: -843.520
where: short stacking energy: -352.432
Base-Backbone interact. energy: -1.007
local terms energy: -344.191364
where:
bonds (distance) C4'-P energy: -60.969
bonds (distance) P-C4' energy: -60.193
flat angles C4'-P-C4' energy: -75.567
flat angles P-C4'-P energy: -45.501
tors. eta vs tors. theta energy: -101.961
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 414
Temperature: 1.092857
Total energy: -1095.873391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.873391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.177023 (E_RNA)
where:
Base-Base interactions energy: -788.106
where: short stacking energy: -313.793
Base-Backbone interact. energy: -2.365
local terms energy: -308.706741
where:
bonds (distance) C4'-P energy: -53.515
bonds (distance) P-C4' energy: -65.076
flat angles C4'-P-C4' energy: -68.858
flat angles P-C4'-P energy: -37.552
tors. eta vs tors. theta energy: -83.706
Dist. restrs. and SS energy: 3.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 414
Temperature: 1.157143
Total energy: -1079.818018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.818018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.807609 (E_RNA)
where:
Base-Base interactions energy: -781.203
where: short stacking energy: -329.544
Base-Backbone interact. energy: 1.423
local terms energy: -303.027410
where:
bonds (distance) C4'-P energy: -54.158
bonds (distance) P-C4' energy: -52.957
flat angles C4'-P-C4' energy: -69.504
flat angles P-C4'-P energy: -39.442
tors. eta vs tors. theta energy: -86.967
Dist. restrs. and SS energy: 2.990 (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: 1
=====================================
Write number: 414
Temperature: 1.221429
Total energy: -1053.457886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.457886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.562668 (E_RNA)
where:
Base-Base interactions energy: -759.033
where: short stacking energy: -299.032
Base-Backbone interact. energy: 3.420
local terms energy: -298.949151
where:
bonds (distance) C4'-P energy: -44.248
bonds (distance) P-C4' energy: -65.994
flat angles C4'-P-C4' energy: -66.052
flat angles P-C4'-P energy: -44.344
tors. eta vs tors. theta energy: -78.311
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: 7, replica: 2
=====================================
Write number: 414
Temperature: 1.285714
Total energy: -1040.871123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.871123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.824853 (E_RNA)
where:
Base-Base interactions energy: -734.015
where: short stacking energy: -296.749
Base-Backbone interact. energy: 0.480
local terms energy: -310.290544
where:
bonds (distance) C4'-P energy: -48.506
bonds (distance) P-C4' energy: -60.819
flat angles C4'-P-C4' energy: -74.100
flat angles P-C4'-P energy: -43.108
tors. eta vs tors. theta energy: -83.757
Dist. restrs. and SS energy: 2.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -810.245685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.245685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.867344 (E_RNA)
where:
Base-Base interactions energy: -587.039
where: short stacking energy: -213.542
Base-Backbone interact. energy: -0.710
local terms energy: -236.118573
where:
bonds (distance) C4'-P energy: -68.279
bonds (distance) P-C4' energy: -46.215
flat angles C4'-P-C4' energy: -55.326
flat angles P-C4'-P energy: -22.272
tors. eta vs tors. theta energy: -44.026
Dist. restrs. and SS energy: 13.622 (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: 7
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -1249.307557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.307557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.134192 (E_RNA)
where:
Base-Base interactions energy: -895.037
where: short stacking energy: -366.293
Base-Backbone interact. energy: 0.340
local terms energy: -356.578414
where:
bonds (distance) C4'-P energy: -67.245
bonds (distance) P-C4' energy: -60.876
flat angles C4'-P-C4' energy: -77.852
flat angles P-C4'-P energy: -47.239
tors. eta vs tors. theta energy: -103.366
Dist. restrs. and SS energy: 1.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 415
Temperature: 0.964286
Total energy: -1184.986199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.986199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.073312 (E_RNA)
where:
Base-Base interactions energy: -839.247
where: short stacking energy: -350.730
Base-Backbone interact. energy: -0.695
local terms energy: -346.130780
where:
bonds (distance) C4'-P energy: -62.828
bonds (distance) P-C4' energy: -63.960
flat angles C4'-P-C4' energy: -78.605
flat angles P-C4'-P energy: -44.697
tors. eta vs tors. theta energy: -96.041
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: 3, replica: 5
=====================================
Write number: 415
Temperature: 1.028571
Total energy: -1167.001856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.001856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.574007 (E_RNA)
where:
Base-Base interactions energy: -833.754
where: short stacking energy: -337.730
Base-Backbone interact. energy: -0.288
local terms energy: -334.531864
where:
bonds (distance) C4'-P energy: -59.184
bonds (distance) P-C4' energy: -58.785
flat angles C4'-P-C4' energy: -63.478
flat angles P-C4'-P energy: -54.580
tors. eta vs tors. theta energy: -98.504
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: 4, replica: 6
=====================================
Write number: 415
Temperature: 1.092857
Total energy: -1103.618968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.618968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1107.943286 (E_RNA)
where:
Base-Base interactions energy: -785.264
where: short stacking energy: -321.410
Base-Backbone interact. energy: 0.280
local terms energy: -322.959465
where:
bonds (distance) C4'-P energy: -58.628
bonds (distance) P-C4' energy: -67.317
flat angles C4'-P-C4' energy: -71.317
flat angles P-C4'-P energy: -40.393
tors. eta vs tors. theta energy: -85.304
Dist. restrs. and SS energy: 4.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 415
Temperature: 1.157143
Total energy: -1083.814870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.814870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.381309 (E_RNA)
where:
Base-Base interactions energy: -780.642
where: short stacking energy: -318.587
Base-Backbone interact. energy: -1.956
local terms energy: -302.783403
where:
bonds (distance) C4'-P energy: -58.341
bonds (distance) P-C4' energy: -57.620
flat angles C4'-P-C4' energy: -56.702
flat angles P-C4'-P energy: -41.412
tors. eta vs tors. theta energy: -88.708
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: 6, replica: 1
=====================================
Write number: 415
Temperature: 1.221429
Total energy: -1077.837213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.837213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.552897 (E_RNA)
where:
Base-Base interactions energy: -766.561
where: short stacking energy: -305.619
Base-Backbone interact. energy: -0.055
local terms energy: -311.937170
where:
bonds (distance) C4'-P energy: -56.149
bonds (distance) P-C4' energy: -59.507
flat angles C4'-P-C4' energy: -63.575
flat angles P-C4'-P energy: -43.565
tors. eta vs tors. theta energy: -89.142
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: 2
=====================================
Write number: 415
Temperature: 1.285714
Total energy: -984.725875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.725875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.538306 (E_RNA)
where:
Base-Base interactions energy: -699.421
where: short stacking energy: -271.473
Base-Backbone interact. energy: -1.049
local terms energy: -287.067554
where:
bonds (distance) C4'-P energy: -48.378
bonds (distance) P-C4' energy: -63.903
flat angles C4'-P-C4' energy: -58.124
flat angles P-C4'-P energy: -40.698
tors. eta vs tors. theta energy: -75.965
Dist. restrs. and SS energy: 2.812 (S_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: 415
Temperature: 1.350000
Total energy: -827.853545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -827.853545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -836.353433 (E_RNA)
where:
Base-Base interactions energy: -590.167
where: short stacking energy: -236.324
Base-Backbone interact. energy: 0.176
local terms energy: -246.362159
where:
bonds (distance) C4'-P energy: -50.329
bonds (distance) P-C4' energy: -56.852
flat angles C4'-P-C4' energy: -59.870
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -57.880
Dist. restrs. and SS energy: 8.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -1252.017524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1252.017524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1253.718560 (E_RNA)
where:
Base-Base interactions energy: -887.558
where: short stacking energy: -359.724
Base-Backbone interact. energy: -1.158
local terms energy: -365.002132
where:
bonds (distance) C4'-P energy: -62.059
bonds (distance) P-C4' energy: -66.345
flat angles C4'-P-C4' energy: -79.413
flat angles P-C4'-P energy: -51.260
tors. eta vs tors. theta energy: -105.925
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 416
Temperature: 0.964286
Total energy: -1219.634942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.634942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.378586 (E_RNA)
where:
Base-Base interactions energy: -869.492
where: short stacking energy: -366.067
Base-Backbone interact. energy: -0.675
local terms energy: -351.210967
where:
bonds (distance) C4'-P energy: -63.184
bonds (distance) P-C4' energy: -60.259
flat angles C4'-P-C4' energy: -76.334
flat angles P-C4'-P energy: -48.793
tors. eta vs tors. theta energy: -102.641
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 416
Temperature: 1.028571
Total energy: -1113.686198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.686198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.070807 (E_RNA)
where:
Base-Base interactions energy: -803.092
where: short stacking energy: -320.638
Base-Backbone interact. energy: 1.667
local terms energy: -314.645570
where:
bonds (distance) C4'-P energy: -55.010
bonds (distance) P-C4' energy: -63.294
flat angles C4'-P-C4' energy: -65.315
flat angles P-C4'-P energy: -43.080
tors. eta vs tors. theta energy: -87.947
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 416
Temperature: 1.092857
Total energy: -1136.005661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1136.005661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1138.501507 (E_RNA)
where:
Base-Base interactions energy: -810.137
where: short stacking energy: -334.863
Base-Backbone interact. energy: 2.657
local terms energy: -331.020860
where:
bonds (distance) C4'-P energy: -49.025
bonds (distance) P-C4' energy: -66.076
flat angles C4'-P-C4' energy: -73.328
flat angles P-C4'-P energy: -44.553
tors. eta vs tors. theta energy: -98.039
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: 5, replica: 3
=====================================
Write number: 416
Temperature: 1.157143
Total energy: -1083.677586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.677586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.215871 (E_RNA)
where:
Base-Base interactions energy: -763.433
where: short stacking energy: -320.068
Base-Backbone interact. energy: -0.263
local terms energy: -321.519927
where:
bonds (distance) C4'-P energy: -61.971
bonds (distance) P-C4' energy: -62.536
flat angles C4'-P-C4' energy: -68.318
flat angles P-C4'-P energy: -39.208
tors. eta vs tors. theta energy: -89.487
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: 6, replica: 1
=====================================
Write number: 416
Temperature: 1.221429
Total energy: -1081.545576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.545576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.570145 (E_RNA)
where:
Base-Base interactions energy: -781.225
where: short stacking energy: -302.723
Base-Backbone interact. energy: 1.443
local terms energy: -302.787586
where:
bonds (distance) C4'-P energy: -55.215
bonds (distance) P-C4' energy: -55.091
flat angles C4'-P-C4' energy: -56.891
flat angles P-C4'-P energy: -52.563
tors. eta vs tors. theta energy: -83.027
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: 2
=====================================
Write number: 416
Temperature: 1.285714
Total energy: -984.265669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.265669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.644250 (E_RNA)
where:
Base-Base interactions energy: -700.579
where: short stacking energy: -276.805
Base-Backbone interact. energy: 0.364
local terms energy: -287.429227
where:
bonds (distance) C4'-P energy: -50.094
bonds (distance) P-C4' energy: -48.969
flat angles C4'-P-C4' energy: -59.330
flat angles P-C4'-P energy: -49.697
tors. eta vs tors. theta energy: -79.339
Dist. restrs. and SS energy: 3.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -826.537809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -826.537809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.574656 (E_RNA)
where:
Base-Base interactions energy: -588.360
where: short stacking energy: -229.641
Base-Backbone interact. energy: 2.226
local terms energy: -251.440562
where:
bonds (distance) C4'-P energy: -52.077
bonds (distance) P-C4' energy: -51.746
flat angles C4'-P-C4' energy: -58.360
flat angles P-C4'-P energy: -31.240
tors. eta vs tors. theta energy: -58.018
Dist. restrs. and SS energy: 11.037 (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: 417
Temperature: 0.900000
Total energy: -1265.178011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1265.178011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.418042 (E_RNA)
where:
Base-Base interactions energy: -904.817
where: short stacking energy: -371.018
Base-Backbone interact. energy: -0.785
local terms energy: -362.132628
where:
bonds (distance) C4'-P energy: -66.572
bonds (distance) P-C4' energy: -60.381
flat angles C4'-P-C4' energy: -82.676
flat angles P-C4'-P energy: -45.971
tors. eta vs tors. theta energy: -106.532
Dist. restrs. and SS energy: 2.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 417
Temperature: 0.964286
Total energy: -1209.182804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.182804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.918388 (E_RNA)
where:
Base-Base interactions energy: -852.569
where: short stacking energy: -347.318
Base-Backbone interact. energy: -0.520
local terms energy: -357.828998
where:
bonds (distance) C4'-P energy: -62.333
bonds (distance) P-C4' energy: -68.141
flat angles C4'-P-C4' energy: -79.004
flat angles P-C4'-P energy: -49.641
tors. eta vs tors. theta energy: -98.710
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: 3, replica: 6
=====================================
Write number: 417
Temperature: 1.028571
Total energy: -1124.999152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.999152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.987291 (E_RNA)
where:
Base-Base interactions energy: -792.349
where: short stacking energy: -302.433
Base-Backbone interact. energy: -0.058
local terms energy: -335.580047
where:
bonds (distance) C4'-P energy: -62.012
bonds (distance) P-C4' energy: -74.383
flat angles C4'-P-C4' energy: -74.388
flat angles P-C4'-P energy: -44.460
tors. eta vs tors. theta energy: -80.337
Dist. restrs. and SS energy: 2.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 417
Temperature: 1.092857
Total energy: -1107.024552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.024552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.695928 (E_RNA)
where:
Base-Base interactions energy: -777.592
where: short stacking energy: -311.116
Base-Backbone interact. energy: -1.777
local terms energy: -329.326840
where:
bonds (distance) C4'-P energy: -69.028
bonds (distance) P-C4' energy: -63.109
flat angles C4'-P-C4' energy: -78.424
flat angles P-C4'-P energy: -41.432
tors. eta vs tors. theta energy: -77.335
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: 5, replica: 3
=====================================
Write number: 417
Temperature: 1.157143
Total energy: -1058.592346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1058.592346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1060.380158 (E_RNA)
where:
Base-Base interactions energy: -762.026
where: short stacking energy: -305.927
Base-Backbone interact. energy: -1.465
local terms energy: -296.888911
where:
bonds (distance) C4'-P energy: -52.801
bonds (distance) P-C4' energy: -57.286
flat angles C4'-P-C4' energy: -70.030
flat angles P-C4'-P energy: -38.405
tors. eta vs tors. theta energy: -78.366
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: 6, replica: 1
=====================================
Write number: 417
Temperature: 1.221429
Total energy: -1044.744600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.744600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.712825 (E_RNA)
where:
Base-Base interactions energy: -728.302
where: short stacking energy: -293.668
Base-Backbone interact. energy: -1.040
local terms energy: -316.371514
where:
bonds (distance) C4'-P energy: -61.465
bonds (distance) P-C4' energy: -57.445
flat angles C4'-P-C4' energy: -60.808
flat angles P-C4'-P energy: -53.130
tors. eta vs tors. theta energy: -83.524
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 417
Temperature: 1.285714
Total energy: -1002.546442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1002.546442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.827518 (E_RNA)
where:
Base-Base interactions energy: -729.845
where: short stacking energy: -287.470
Base-Backbone interact. energy: -0.025
local terms energy: -275.957519
where:
bonds (distance) C4'-P energy: -53.812
bonds (distance) P-C4' energy: -56.511
flat angles C4'-P-C4' energy: -59.737
flat angles P-C4'-P energy: -34.375
tors. eta vs tors. theta energy: -71.523
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: 8, replica: 8
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -779.266789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.266789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.998888 (E_RNA)
where:
Base-Base interactions energy: -571.699
where: short stacking energy: -230.512
Base-Backbone interact. energy: 4.087
local terms energy: -225.386765
where:
bonds (distance) C4'-P energy: -38.485
bonds (distance) P-C4' energy: -50.317
flat angles C4'-P-C4' energy: -46.477
flat angles P-C4'-P energy: -35.450
tors. eta vs tors. theta energy: -54.659
Dist. restrs. and SS energy: 13.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -1290.890575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1290.890575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1292.212975 (E_RNA)
where:
Base-Base interactions energy: -917.293
where: short stacking energy: -371.926
Base-Backbone interact. energy: -1.239
local terms energy: -373.680870
where:
bonds (distance) C4'-P energy: -65.818
bonds (distance) P-C4' energy: -60.828
flat angles C4'-P-C4' energy: -83.767
flat angles P-C4'-P energy: -57.680
tors. eta vs tors. theta energy: -105.587
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: 2, replica: 4
=====================================
Write number: 418
Temperature: 0.964286
Total energy: -1203.451493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.451493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.792077 (E_RNA)
where:
Base-Base interactions energy: -856.884
where: short stacking energy: -356.797
Base-Backbone interact. energy: -2.696
local terms energy: -346.212434
where:
bonds (distance) C4'-P energy: -59.358
bonds (distance) P-C4' energy: -65.345
flat angles C4'-P-C4' energy: -74.805
flat angles P-C4'-P energy: -53.752
tors. eta vs tors. theta energy: -92.953
Dist. restrs. and SS energy: 2.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 418
Temperature: 1.028571
Total energy: -1144.167001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.167001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.667252 (E_RNA)
where:
Base-Base interactions energy: -811.395
where: short stacking energy: -342.201
Base-Backbone interact. energy: 0.840
local terms energy: -336.112212
where:
bonds (distance) C4'-P energy: -62.674
bonds (distance) P-C4' energy: -52.496
flat angles C4'-P-C4' energy: -68.641
flat angles P-C4'-P energy: -56.379
tors. eta vs tors. theta energy: -95.922
Dist. restrs. and SS energy: 2.500 (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: 6
=====================================
Write number: 418
Temperature: 1.092857
Total energy: -1107.189369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.189369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.691828 (E_RNA)
where:
Base-Base interactions energy: -789.113
where: short stacking energy: -324.757
Base-Backbone interact. energy: -1.514
local terms energy: -319.064399
where:
bonds (distance) C4'-P energy: -55.296
bonds (distance) P-C4' energy: -57.599
flat angles C4'-P-C4' energy: -58.728
flat angles P-C4'-P energy: -57.351
tors. eta vs tors. theta energy: -90.090
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: 5, replica: 1
=====================================
Write number: 418
Temperature: 1.157143
Total energy: -1077.919922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.919922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.414093 (E_RNA)
where:
Base-Base interactions energy: -776.526
where: short stacking energy: -324.773
Base-Backbone interact. energy: -0.362
local terms energy: -302.525941
where:
bonds (distance) C4'-P energy: -60.896
bonds (distance) P-C4' energy: -47.367
flat angles C4'-P-C4' energy: -68.031
flat angles P-C4'-P energy: -37.235
tors. eta vs tors. theta energy: -88.996
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: 6, replica: 3
=====================================
Write number: 418
Temperature: 1.221429
Total energy: -1089.784150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.784150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.398227 (E_RNA)
where:
Base-Base interactions energy: -770.551
where: short stacking energy: -324.108
Base-Backbone interact. energy: -1.129
local terms energy: -319.718786
where:
bonds (distance) C4'-P energy: -54.048
bonds (distance) P-C4' energy: -57.866
flat angles C4'-P-C4' energy: -70.783
flat angles P-C4'-P energy: -49.330
tors. eta vs tors. theta energy: -87.691
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: 7, replica: 2
=====================================
Write number: 418
Temperature: 1.285714
Total energy: -999.823132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.823132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1011.827263 (E_RNA)
where:
Base-Base interactions energy: -728.779
where: short stacking energy: -290.183
Base-Backbone interact. energy: -1.281
local terms energy: -281.766989
where:
bonds (distance) C4'-P energy: -58.826
bonds (distance) P-C4' energy: -55.327
flat angles C4'-P-C4' energy: -56.818
flat angles P-C4'-P energy: -38.488
tors. eta vs tors. theta energy: -72.308
Dist. restrs. and SS energy: 12.004 (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: 8
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -847.644002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -847.644002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.500412 (E_RNA)
where:
Base-Base interactions energy: -613.823
where: short stacking energy: -250.165
Base-Backbone interact. energy: 1.310
local terms energy: -248.987463
where:
bonds (distance) C4'-P energy: -48.271
bonds (distance) P-C4' energy: -50.274
flat angles C4'-P-C4' energy: -54.978
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -71.493
Dist. restrs. and SS energy: 13.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -1276.972905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.972905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.090491 (E_RNA)
where:
Base-Base interactions energy: -907.670
where: short stacking energy: -378.162
Base-Backbone interact. energy: -0.853
local terms energy: -369.567197
where:
bonds (distance) C4'-P energy: -62.518
bonds (distance) P-C4' energy: -68.278
flat angles C4'-P-C4' energy: -71.522
flat angles P-C4'-P energy: -58.214
tors. eta vs tors. theta energy: -109.036
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: 4
=====================================
Write number: 419
Temperature: 0.964286
Total energy: -1195.823695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.823695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.297742 (E_RNA)
where:
Base-Base interactions energy: -832.323
where: short stacking energy: -352.632
Base-Backbone interact. energy: -1.246
local terms energy: -363.729329
where:
bonds (distance) C4'-P energy: -67.379
bonds (distance) P-C4' energy: -67.467
flat angles C4'-P-C4' energy: -72.797
flat angles P-C4'-P energy: -57.934
tors. eta vs tors. theta energy: -98.153
Dist. restrs. and SS energy: 1.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 419
Temperature: 1.028571
Total energy: -1148.560570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.560570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1150.390659 (E_RNA)
where:
Base-Base interactions energy: -813.056
where: short stacking energy: -337.052
Base-Backbone interact. energy: 0.506
local terms energy: -337.840956
where:
bonds (distance) C4'-P energy: -59.545
bonds (distance) P-C4' energy: -64.543
flat angles C4'-P-C4' energy: -69.557
flat angles P-C4'-P energy: -53.975
tors. eta vs tors. theta energy: -90.220
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: 4, replica: 6
=====================================
Write number: 419
Temperature: 1.092857
Total energy: -1125.265957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.265957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.996882 (E_RNA)
where:
Base-Base interactions energy: -818.006
where: short stacking energy: -319.846
Base-Backbone interact. energy: 0.007
local terms energy: -308.997678
where:
bonds (distance) C4'-P energy: -36.725
bonds (distance) P-C4' energy: -58.356
flat angles C4'-P-C4' energy: -74.417
flat angles P-C4'-P energy: -52.591
tors. eta vs tors. theta energy: -86.909
Dist. restrs. and SS energy: 1.731 (S_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: 419
Temperature: 1.157143
Total energy: -1076.137757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.137757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.057749 (E_RNA)
where:
Base-Base interactions energy: -771.544
where: short stacking energy: -301.613
Base-Backbone interact. energy: -0.571
local terms energy: -305.943270
where:
bonds (distance) C4'-P energy: -44.954
bonds (distance) P-C4' energy: -65.276
flat angles C4'-P-C4' energy: -70.422
flat angles P-C4'-P energy: -40.316
tors. eta vs tors. theta energy: -84.976
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: 6, replica: 3
=====================================
Write number: 419
Temperature: 1.221429
Total energy: -1066.953126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1066.953126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.762559 (E_RNA)
where:
Base-Base interactions energy: -774.361
where: short stacking energy: -307.253
Base-Backbone interact. energy: -0.895
local terms energy: -293.506446
where:
bonds (distance) C4'-P energy: -33.651
bonds (distance) P-C4' energy: -60.303
flat angles C4'-P-C4' energy: -65.817
flat angles P-C4'-P energy: -43.685
tors. eta vs tors. theta energy: -90.050
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: 7, replica: 2
=====================================
Write number: 419
Temperature: 1.285714
Total energy: -1024.080802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1024.080802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.720694 (E_RNA)
where:
Base-Base interactions energy: -733.341
where: short stacking energy: -300.290
Base-Backbone interact. energy: 0.956
local terms energy: -296.335998
where:
bonds (distance) C4'-P energy: -55.757
bonds (distance) P-C4' energy: -57.757
flat angles C4'-P-C4' energy: -57.868
flat angles P-C4'-P energy: -40.977
tors. eta vs tors. theta energy: -83.977
Dist. restrs. and SS energy: 4.640 (S_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: 419
Temperature: 1.350000
Total energy: -853.582808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.582808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -868.147972 (E_RNA)
where:
Base-Base interactions energy: -609.669
where: short stacking energy: -247.664
Base-Backbone interact. energy: -0.654
local terms energy: -257.824945
where:
bonds (distance) C4'-P energy: -49.932
bonds (distance) P-C4' energy: -63.305
flat angles C4'-P-C4' energy: -58.373
flat angles P-C4'-P energy: -24.960
tors. eta vs tors. theta energy: -61.255
Dist. restrs. and SS energy: 14.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -1275.778820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.778820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1277.170075 (E_RNA)
where:
Base-Base interactions energy: -901.043
where: short stacking energy: -383.264
Base-Backbone interact. energy: -1.666
local terms energy: -374.460777
where:
bonds (distance) C4'-P energy: -61.214
bonds (distance) P-C4' energy: -64.694
flat angles C4'-P-C4' energy: -82.418
flat angles P-C4'-P energy: -55.592
tors. eta vs tors. theta energy: -110.544
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: 2, replica: 4
=====================================
Write number: 420
Temperature: 0.964286
Total energy: -1221.288051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.288051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.811505 (E_RNA)
where:
Base-Base interactions energy: -856.873
where: short stacking energy: -376.964
Base-Backbone interact. energy: -0.987
local terms energy: -364.951047
where:
bonds (distance) C4'-P energy: -70.383
bonds (distance) P-C4' energy: -62.387
flat angles C4'-P-C4' energy: -75.576
flat angles P-C4'-P energy: -51.925
tors. eta vs tors. theta energy: -104.681
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: 3, replica: 6
=====================================
Write number: 420
Temperature: 1.028571
Total energy: -1146.588825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.588825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.238989 (E_RNA)
where:
Base-Base interactions energy: -814.390
where: short stacking energy: -332.122
Base-Backbone interact. energy: 1.119
local terms energy: -334.968196
where:
bonds (distance) C4'-P energy: -54.496
bonds (distance) P-C4' energy: -74.093
flat angles C4'-P-C4' energy: -69.355
flat angles P-C4'-P energy: -48.472
tors. eta vs tors. theta energy: -88.552
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: 4, replica: 5
=====================================
Write number: 420
Temperature: 1.092857
Total energy: -1128.040222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.040222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.332855 (E_RNA)
where:
Base-Base interactions energy: -797.396
where: short stacking energy: -327.855
Base-Backbone interact. energy: 1.093
local terms energy: -334.030376
where:
bonds (distance) C4'-P energy: -52.358
bonds (distance) P-C4' energy: -64.746
flat angles C4'-P-C4' energy: -69.815
flat angles P-C4'-P energy: -52.236
tors. eta vs tors. theta energy: -94.876
Dist. restrs. and SS energy: 2.293 (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: 1
=====================================
Write number: 420
Temperature: 1.157143
Total energy: -1091.425121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.425121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.125342 (E_RNA)
where:
Base-Base interactions energy: -765.771
where: short stacking energy: -305.857
Base-Backbone interact. energy: -1.160
local terms energy: -326.194344
where:
bonds (distance) C4'-P energy: -52.324
bonds (distance) P-C4' energy: -60.002
flat angles C4'-P-C4' energy: -74.492
flat angles P-C4'-P energy: -48.784
tors. eta vs tors. theta energy: -90.592
Dist. restrs. and SS energy: 1.700 (S_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: 420
Temperature: 1.221429
Total energy: -1071.792308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.792308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.235169 (E_RNA)
where:
Base-Base interactions energy: -758.220
where: short stacking energy: -326.709
Base-Backbone interact. energy: 0.826
local terms energy: -317.841139
where:
bonds (distance) C4'-P energy: -60.318
bonds (distance) P-C4' energy: -56.573
flat angles C4'-P-C4' energy: -65.348
flat angles P-C4'-P energy: -46.178
tors. eta vs tors. theta energy: -89.423
Dist. restrs. and SS energy: 3.443 (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: 2
=====================================
Write number: 420
Temperature: 1.285714
Total energy: -1028.824890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.824890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.535683 (E_RNA)
where:
Base-Base interactions energy: -719.890
where: short stacking energy: -280.724
Base-Backbone interact. energy: -0.881
local terms energy: -310.764302
where:
bonds (distance) C4'-P energy: -53.404
bonds (distance) P-C4' energy: -71.655
flat angles C4'-P-C4' energy: -65.406
flat angles P-C4'-P energy: -46.278
tors. eta vs tors. theta energy: -74.022
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: 8, replica: 8
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -834.166855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -834.166855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -845.092322 (E_RNA)
where:
Base-Base interactions energy: -594.796
where: short stacking energy: -239.465
Base-Backbone interact. energy: 0.825
local terms energy: -251.121486
where:
bonds (distance) C4'-P energy: -33.675
bonds (distance) P-C4' energy: -54.428
flat angles C4'-P-C4' energy: -52.730
flat angles P-C4'-P energy: -52.336
tors. eta vs tors. theta energy: -57.952
Dist. restrs. and SS energy: 10.925 (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: 7
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -1279.525785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.525785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.005076 (E_RNA)
where:
Base-Base interactions energy: -896.426
where: short stacking energy: -397.166
Base-Backbone interact. energy: 0.112
local terms energy: -385.506683
where:
bonds (distance) C4'-P energy: -72.462
bonds (distance) P-C4' energy: -66.743
flat angles C4'-P-C4' energy: -79.026
flat angles P-C4'-P energy: -53.333
tors. eta vs tors. theta energy: -113.943
Dist. restrs. and SS energy: 1.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 421
Temperature: 0.964286
Total energy: -1198.415459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1198.415459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1199.800789 (E_RNA)
where:
Base-Base interactions energy: -848.403
where: short stacking energy: -344.739
Base-Backbone interact. energy: 0.619
local terms energy: -352.017451
where:
bonds (distance) C4'-P energy: -61.927
bonds (distance) P-C4' energy: -69.895
flat angles C4'-P-C4' energy: -72.793
flat angles P-C4'-P energy: -50.181
tors. eta vs tors. theta energy: -97.222
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: 3, replica: 6
=====================================
Write number: 421
Temperature: 1.028571
Total energy: -1133.693278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.693278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.633725 (E_RNA)
where:
Base-Base interactions energy: -805.150
where: short stacking energy: -321.768
Base-Backbone interact. energy: -1.796
local terms energy: -328.686862
where:
bonds (distance) C4'-P energy: -54.239
bonds (distance) P-C4' energy: -66.499
flat angles C4'-P-C4' energy: -68.173
flat angles P-C4'-P energy: -47.508
tors. eta vs tors. theta energy: -92.267
Dist. restrs. and SS energy: 1.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 421
Temperature: 1.092857
Total energy: -1141.063924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.063924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.716478 (E_RNA)
where:
Base-Base interactions energy: -798.919
where: short stacking energy: -335.723
Base-Backbone interact. energy: 0.127
local terms energy: -342.925037
where:
bonds (distance) C4'-P energy: -64.289
bonds (distance) P-C4' energy: -68.848
flat angles C4'-P-C4' energy: -70.515
flat angles P-C4'-P energy: -45.108
tors. eta vs tors. theta energy: -94.164
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 421
Temperature: 1.157143
Total energy: -1121.012270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.012270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.103688 (E_RNA)
where:
Base-Base interactions energy: -794.445
where: short stacking energy: -329.601
Base-Backbone interact. energy: 0.552
local terms energy: -328.211321
where:
bonds (distance) C4'-P energy: -60.696
bonds (distance) P-C4' energy: -67.221
flat angles C4'-P-C4' energy: -64.212
flat angles P-C4'-P energy: -41.986
tors. eta vs tors. theta energy: -94.096
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: 6, replica: 2
=====================================
Write number: 421
Temperature: 1.221429
Total energy: -1045.735223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.735223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1048.376498 (E_RNA)
where:
Base-Base interactions energy: -737.828
where: short stacking energy: -292.551
Base-Backbone interact. energy: -1.174
local terms energy: -309.374887
where:
bonds (distance) C4'-P energy: -52.975
bonds (distance) P-C4' energy: -60.805
flat angles C4'-P-C4' energy: -63.821
flat angles P-C4'-P energy: -52.048
tors. eta vs tors. theta energy: -79.725
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: 7, replica: 3
=====================================
Write number: 421
Temperature: 1.285714
Total energy: -1010.395889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1010.395889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1012.611655 (E_RNA)
where:
Base-Base interactions energy: -721.561
where: short stacking energy: -290.627
Base-Backbone interact. energy: 0.117
local terms energy: -291.167341
where:
bonds (distance) C4'-P energy: -57.425
bonds (distance) P-C4' energy: -52.032
flat angles C4'-P-C4' energy: -62.072
flat angles P-C4'-P energy: -42.657
tors. eta vs tors. theta energy: -76.981
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: 8, replica: 8
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -802.009636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -802.009636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -814.648476 (E_RNA)
where:
Base-Base interactions energy: -586.201
where: short stacking energy: -236.250
Base-Backbone interact. energy: 0.973
local terms energy: -229.420689
where:
bonds (distance) C4'-P energy: -50.700
bonds (distance) P-C4' energy: -41.334
flat angles C4'-P-C4' energy: -55.007
flat angles P-C4'-P energy: -26.687
tors. eta vs tors. theta energy: -55.693
Dist. restrs. and SS energy: 12.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -1274.381168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.381168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.044704 (E_RNA)
where:
Base-Base interactions energy: -897.339
where: short stacking energy: -383.871
Base-Backbone interact. energy: -1.401
local terms energy: -382.667512
where:
bonds (distance) C4'-P energy: -60.879
bonds (distance) P-C4' energy: -75.675
flat angles C4'-P-C4' energy: -75.061
flat angles P-C4'-P energy: -60.178
tors. eta vs tors. theta energy: -110.875
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.363 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 422
Temperature: 0.964286
Total energy: -1224.062690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.062690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.322122 (E_RNA)
where:
Base-Base interactions energy: -875.067
where: short stacking energy: -354.958
Base-Backbone interact. energy: 1.417
local terms energy: -351.672237
where:
bonds (distance) C4'-P energy: -59.884
bonds (distance) P-C4' energy: -60.076
flat angles C4'-P-C4' energy: -71.154
flat angles P-C4'-P energy: -55.946
tors. eta vs tors. theta energy: -104.613
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: 3, replica: 1
=====================================
Write number: 422
Temperature: 1.028571
Total energy: -1127.291059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.291059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.346798 (E_RNA)
where:
Base-Base interactions energy: -790.396
where: short stacking energy: -329.357
Base-Backbone interact. energy: 2.195
local terms energy: -340.146472
where:
bonds (distance) C4'-P energy: -70.496
bonds (distance) P-C4' energy: -66.511
flat angles C4'-P-C4' energy: -69.231
flat angles P-C4'-P energy: -47.704
tors. eta vs tors. theta energy: -86.205
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: 422
Temperature: 1.092857
Total energy: -1127.351862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.351862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.467080 (E_RNA)
where:
Base-Base interactions energy: -798.032
where: short stacking energy: -326.917
Base-Backbone interact. energy: -1.632
local terms energy: -329.802629
where:
bonds (distance) C4'-P energy: -61.525
bonds (distance) P-C4' energy: -55.357
flat angles C4'-P-C4' energy: -75.006
flat angles P-C4'-P energy: -50.021
tors. eta vs tors. theta energy: -87.894
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: 5, replica: 5
=====================================
Write number: 422
Temperature: 1.157143
Total energy: -1110.824305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.824305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.445130 (E_RNA)
where:
Base-Base interactions energy: -786.560
where: short stacking energy: -312.685
Base-Backbone interact. energy: -0.695
local terms energy: -325.190626
where:
bonds (distance) C4'-P energy: -62.272
bonds (distance) P-C4' energy: -61.901
flat angles C4'-P-C4' energy: -60.859
flat angles P-C4'-P energy: -49.624
tors. eta vs tors. theta energy: -90.534
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: 6, replica: 2
=====================================
Write number: 422
Temperature: 1.221429
Total energy: -1047.672660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.672660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.507825 (E_RNA)
where:
Base-Base interactions energy: -757.388
where: short stacking energy: -309.172
Base-Backbone interact. energy: -0.542
local terms energy: -294.577873
where:
bonds (distance) C4'-P energy: -62.172
bonds (distance) P-C4' energy: -54.973
flat angles C4'-P-C4' energy: -60.346
flat angles P-C4'-P energy: -38.027
tors. eta vs tors. theta energy: -79.061
Dist. restrs. and SS energy: 4.835 (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: 3
=====================================
Write number: 422
Temperature: 1.285714
Total energy: -1030.841067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1030.841067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.364548 (E_RNA)
where:
Base-Base interactions energy: -735.993
where: short stacking energy: -300.972
Base-Backbone interact. energy: -0.067
local terms energy: -295.304279
where:
bonds (distance) C4'-P energy: -52.883
bonds (distance) P-C4' energy: -50.114
flat angles C4'-P-C4' energy: -66.848
flat angles P-C4'-P energy: -43.115
tors. eta vs tors. theta energy: -82.345
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -805.927929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -805.927929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -815.493438 (E_RNA)
where:
Base-Base interactions energy: -583.367
where: short stacking energy: -217.444
Base-Backbone interact. energy: 1.381
local terms energy: -233.506841
where:
bonds (distance) C4'-P energy: -36.410
bonds (distance) P-C4' energy: -54.915
flat angles C4'-P-C4' energy: -48.254
flat angles P-C4'-P energy: -37.438
tors. eta vs tors. theta energy: -56.490
Dist. restrs. and SS energy: 9.566 (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: 423
Temperature: 0.900000
Total energy: -1298.403947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1298.403947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1299.163658 (E_RNA)
where:
Base-Base interactions energy: -922.296
where: short stacking energy: -389.413
Base-Backbone interact. energy: -1.081
local terms energy: -375.786767
where:
bonds (distance) C4'-P energy: -60.532
bonds (distance) P-C4' energy: -66.363
flat angles C4'-P-C4' energy: -82.274
flat angles P-C4'-P energy: -52.851
tors. eta vs tors. theta energy: -113.768
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: 2, replica: 4
=====================================
Write number: 423
Temperature: 0.964286
Total energy: -1239.406237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1239.406237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1241.330494 (E_RNA)
where:
Base-Base interactions energy: -872.048
where: short stacking energy: -364.758
Base-Backbone interact. energy: -0.849
local terms energy: -368.433969
where:
bonds (distance) C4'-P energy: -66.774
bonds (distance) P-C4' energy: -65.878
flat angles C4'-P-C4' energy: -81.331
flat angles P-C4'-P energy: -53.162
tors. eta vs tors. theta energy: -101.290
Dist. restrs. and SS energy: 1.924 (S_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: 423
Temperature: 1.028571
Total energy: -1114.841746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.841746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1115.757689 (E_RNA)
where:
Base-Base interactions energy: -789.133
where: short stacking energy: -327.918
Base-Backbone interact. energy: -0.954
local terms energy: -325.669974
where:
bonds (distance) C4'-P energy: -54.579
bonds (distance) P-C4' energy: -72.363
flat angles C4'-P-C4' energy: -74.283
flat angles P-C4'-P energy: -40.650
tors. eta vs tors. theta energy: -83.796
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: 6
=====================================
Write number: 423
Temperature: 1.092857
Total energy: -1133.664123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.664123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.983815 (E_RNA)
where:
Base-Base interactions energy: -789.380
where: short stacking energy: -330.434
Base-Backbone interact. energy: 0.025
local terms energy: -348.629178
where:
bonds (distance) C4'-P energy: -50.868
bonds (distance) P-C4' energy: -64.203
flat angles C4'-P-C4' energy: -76.758
flat angles P-C4'-P energy: -56.801
tors. eta vs tors. theta energy: -99.999
Dist. restrs. and SS energy: 4.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 423
Temperature: 1.157143
Total energy: -1103.204701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.204701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.479434 (E_RNA)
where:
Base-Base interactions energy: -771.589
where: short stacking energy: -308.368
Base-Backbone interact. energy: -1.082
local terms energy: -332.808649
where:
bonds (distance) C4'-P energy: -57.868
bonds (distance) P-C4' energy: -57.701
flat angles C4'-P-C4' energy: -76.709
flat angles P-C4'-P energy: -48.222
tors. eta vs tors. theta energy: -92.309
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: 6, replica: 2
=====================================
Write number: 423
Temperature: 1.221429
Total energy: -1064.590160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.590160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.433529 (E_RNA)
where:
Base-Base interactions energy: -754.911
where: short stacking energy: -307.275
Base-Backbone interact. energy: -0.653
local terms energy: -312.869172
where:
bonds (distance) C4'-P energy: -48.188
bonds (distance) P-C4' energy: -64.580
flat angles C4'-P-C4' energy: -70.507
flat angles P-C4'-P energy: -46.267
tors. eta vs tors. theta energy: -83.328
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: 7, replica: 3
=====================================
Write number: 423
Temperature: 1.285714
Total energy: -1014.482417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1014.482417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1015.450524 (E_RNA)
where:
Base-Base interactions energy: -728.699
where: short stacking energy: -289.325
Base-Backbone interact. energy: -0.424
local terms energy: -286.327461
where:
bonds (distance) C4'-P energy: -59.223
bonds (distance) P-C4' energy: -59.352
flat angles C4'-P-C4' energy: -56.487
flat angles P-C4'-P energy: -29.951
tors. eta vs tors. theta energy: -81.315
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: 8
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -828.921493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.921493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -843.457522 (E_RNA)
where:
Base-Base interactions energy: -568.641
where: short stacking energy: -227.519
Base-Backbone interact. energy: 1.547
local terms energy: -276.364181
where:
bonds (distance) C4'-P energy: -50.845
bonds (distance) P-C4' energy: -55.080
flat angles C4'-P-C4' energy: -58.670
flat angles P-C4'-P energy: -46.526
tors. eta vs tors. theta energy: -65.243
Dist. restrs. and SS energy: 14.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -1280.838367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.838367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.292410 (E_RNA)
where:
Base-Base interactions energy: -904.331
where: short stacking energy: -373.279
Base-Backbone interact. energy: -1.708
local terms energy: -377.147362
where:
bonds (distance) C4'-P energy: -67.892
bonds (distance) P-C4' energy: -71.674
flat angles C4'-P-C4' energy: -69.219
flat angles P-C4'-P energy: -56.509
tors. eta vs tors. theta energy: -111.853
Dist. restrs. and SS energy: 1.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 424
Temperature: 0.964286
Total energy: -1229.586897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.586897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.401603 (E_RNA)
where:
Base-Base interactions energy: -869.282
where: short stacking energy: -360.355
Base-Backbone interact. energy: 0.491
local terms energy: -362.611021
where:
bonds (distance) C4'-P energy: -67.121
bonds (distance) P-C4' energy: -64.601
flat angles C4'-P-C4' energy: -74.397
flat angles P-C4'-P energy: -53.836
tors. eta vs tors. theta energy: -102.657
Dist. restrs. and SS energy: 1.815 (S_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: 424
Temperature: 1.028571
Total energy: -1128.437750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.437750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.251322 (E_RNA)
where:
Base-Base interactions energy: -789.887
where: short stacking energy: -328.207
Base-Backbone interact. energy: -0.027
local terms energy: -340.337695
where:
bonds (distance) C4'-P energy: -58.858
bonds (distance) P-C4' energy: -67.065
flat angles C4'-P-C4' energy: -65.760
flat angles P-C4'-P energy: -51.687
tors. eta vs tors. theta energy: -96.968
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: 4, replica: 6
=====================================
Write number: 424
Temperature: 1.092857
Total energy: -1110.435668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1110.435668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1112.217875 (E_RNA)
where:
Base-Base interactions energy: -785.120
where: short stacking energy: -326.867
Base-Backbone interact. energy: 1.216
local terms energy: -328.314306
where:
bonds (distance) C4'-P energy: -65.736
bonds (distance) P-C4' energy: -53.186
flat angles C4'-P-C4' energy: -75.149
flat angles P-C4'-P energy: -43.888
tors. eta vs tors. theta energy: -90.356
Dist. restrs. and SS energy: 1.782 (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: 2
=====================================
Write number: 424
Temperature: 1.157143
Total energy: -1083.251053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.251053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.206736 (E_RNA)
where:
Base-Base interactions energy: -768.577
where: short stacking energy: -318.333
Base-Backbone interact. energy: -0.418
local terms energy: -316.212050
where:
bonds (distance) C4'-P energy: -60.945
bonds (distance) P-C4' energy: -53.153
flat angles C4'-P-C4' energy: -71.178
flat angles P-C4'-P energy: -45.688
tors. eta vs tors. theta energy: -85.248
Dist. restrs. and SS energy: 1.956 (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: 5
=====================================
Write number: 424
Temperature: 1.221429
Total energy: -1070.940581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.940581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.584791 (E_RNA)
where:
Base-Base interactions energy: -759.224
where: short stacking energy: -304.732
Base-Backbone interact. energy: -0.264
local terms energy: -316.096835
where:
bonds (distance) C4'-P energy: -54.453
bonds (distance) P-C4' energy: -68.980
flat angles C4'-P-C4' energy: -61.840
flat angles P-C4'-P energy: -46.828
tors. eta vs tors. theta energy: -83.996
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: 7, replica: 3
=====================================
Write number: 424
Temperature: 1.285714
Total energy: -1019.466539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.466539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1021.330672 (E_RNA)
where:
Base-Base interactions energy: -735.405
where: short stacking energy: -312.981
Base-Backbone interact. energy: -0.542
local terms energy: -285.383952
where:
bonds (distance) C4'-P energy: -49.771
bonds (distance) P-C4' energy: -48.218
flat angles C4'-P-C4' energy: -63.066
flat angles P-C4'-P energy: -33.378
tors. eta vs tors. theta energy: -90.951
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: 8
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -822.694296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -822.694296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -837.459243 (E_RNA)
where:
Base-Base interactions energy: -573.065
where: short stacking energy: -225.269
Base-Backbone interact. energy: -0.652
local terms energy: -263.742103
where:
bonds (distance) C4'-P energy: -56.011
bonds (distance) P-C4' energy: -42.509
flat angles C4'-P-C4' energy: -67.751
flat angles P-C4'-P energy: -37.371
tors. eta vs tors. theta energy: -60.099
Dist. restrs. and SS energy: 14.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -1277.327874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.327874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.008403 (E_RNA)
where:
Base-Base interactions energy: -899.947
where: short stacking energy: -386.887
Base-Backbone interact. energy: -1.278
local terms energy: -379.780234
where:
bonds (distance) C4'-P energy: -54.866
bonds (distance) P-C4' energy: -74.654
flat angles C4'-P-C4' energy: -79.220
flat angles P-C4'-P energy: -57.405
tors. eta vs tors. theta energy: -113.636
Dist. restrs. and SS energy: 1.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 425
Temperature: 0.964286
Total energy: -1189.915210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.915210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.623542 (E_RNA)
where:
Base-Base interactions energy: -848.858
where: short stacking energy: -354.139
Base-Backbone interact. energy: 2.117
local terms energy: -344.883055
where:
bonds (distance) C4'-P energy: -60.466
bonds (distance) P-C4' energy: -64.382
flat angles C4'-P-C4' energy: -77.786
flat angles P-C4'-P energy: -46.899
tors. eta vs tors. theta energy: -95.349
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: 3, replica: 1
=====================================
Write number: 425
Temperature: 1.028571
Total energy: -1137.317889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.317889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.235175 (E_RNA)
where:
Base-Base interactions energy: -817.053
where: short stacking energy: -355.508
Base-Backbone interact. energy: 0.632
local terms energy: -322.813851
where:
bonds (distance) C4'-P energy: -53.016
bonds (distance) P-C4' energy: -63.478
flat angles C4'-P-C4' energy: -70.207
flat angles P-C4'-P energy: -42.281
tors. eta vs tors. theta energy: -93.832
Dist. restrs. and SS energy: 1.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 425
Temperature: 1.092857
Total energy: -1149.578564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.578564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.981410 (E_RNA)
where:
Base-Base interactions energy: -812.594
where: short stacking energy: -334.383
Base-Backbone interact. energy: -0.410
local terms energy: -338.977428
where:
bonds (distance) C4'-P energy: -65.628
bonds (distance) P-C4' energy: -63.865
flat angles C4'-P-C4' energy: -75.804
flat angles P-C4'-P energy: -38.441
tors. eta vs tors. theta energy: -95.239
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: 5, replica: 6
=====================================
Write number: 425
Temperature: 1.157143
Total energy: -1069.297831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.297831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.797732 (E_RNA)
where:
Base-Base interactions energy: -766.868
where: short stacking energy: -303.937
Base-Backbone interact. energy: 2.281
local terms energy: -307.210732
where:
bonds (distance) C4'-P energy: -56.329
bonds (distance) P-C4' energy: -64.447
flat angles C4'-P-C4' energy: -65.280
flat angles P-C4'-P energy: -44.035
tors. eta vs tors. theta energy: -77.120
Dist. restrs. and SS energy: 2.500 (S_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: 425
Temperature: 1.221429
Total energy: -1081.885268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.885268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.301413 (E_RNA)
where:
Base-Base interactions energy: -774.858
where: short stacking energy: -305.296
Base-Backbone interact. energy: -0.234
local terms energy: -310.209423
where:
bonds (distance) C4'-P energy: -49.923
bonds (distance) P-C4' energy: -62.801
flat angles C4'-P-C4' energy: -64.983
flat angles P-C4'-P energy: -45.538
tors. eta vs tors. theta energy: -86.964
Dist. restrs. and SS energy: 3.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 425
Temperature: 1.285714
Total energy: -983.966056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.966056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.510602 (E_RNA)
where:
Base-Base interactions energy: -719.641
where: short stacking energy: -298.822
Base-Backbone interact. energy: 4.436
local terms energy: -270.305709
where:
bonds (distance) C4'-P energy: -47.108
bonds (distance) P-C4' energy: -56.670
flat angles C4'-P-C4' energy: -57.421
flat angles P-C4'-P energy: -36.787
tors. eta vs tors. theta energy: -72.319
Dist. restrs. and SS energy: 1.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -810.405330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.405330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.182461 (E_RNA)
where:
Base-Base interactions energy: -579.629
where: short stacking energy: -241.074
Base-Backbone interact. energy: -0.630
local terms energy: -245.922845
where:
bonds (distance) C4'-P energy: -52.641
bonds (distance) P-C4' energy: -50.186
flat angles C4'-P-C4' energy: -60.451
flat angles P-C4'-P energy: -31.853
tors. eta vs tors. theta energy: -50.792
Dist. restrs. and SS energy: 15.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -1269.811713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.811713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.461281 (E_RNA)
where:
Base-Base interactions energy: -899.142
where: short stacking energy: -385.989
Base-Backbone interact. energy: -0.680
local terms energy: -371.638787
where:
bonds (distance) C4'-P energy: -63.771
bonds (distance) P-C4' energy: -68.648
flat angles C4'-P-C4' energy: -76.091
flat angles P-C4'-P energy: -49.737
tors. eta vs tors. theta energy: -113.392
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: 2, replica: 4
=====================================
Write number: 426
Temperature: 0.964286
Total energy: -1190.359043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1190.359043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1191.894749 (E_RNA)
where:
Base-Base interactions energy: -849.629
where: short stacking energy: -340.037
Base-Backbone interact. energy: 1.869
local terms energy: -344.134978
where:
bonds (distance) C4'-P energy: -59.770
bonds (distance) P-C4' energy: -67.097
flat angles C4'-P-C4' energy: -78.707
flat angles P-C4'-P energy: -43.900
tors. eta vs tors. theta energy: -94.661
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: 3, replica: 2
=====================================
Write number: 426
Temperature: 1.028571
Total energy: -1143.369412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.369412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.630213 (E_RNA)
where:
Base-Base interactions energy: -792.708
where: short stacking energy: -353.326
Base-Backbone interact. energy: -0.681
local terms energy: -352.241239
where:
bonds (distance) C4'-P energy: -53.137
bonds (distance) P-C4' energy: -76.538
flat angles C4'-P-C4' energy: -75.054
flat angles P-C4'-P energy: -51.855
tors. eta vs tors. theta energy: -95.657
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: 4, replica: 1
=====================================
Write number: 426
Temperature: 1.092857
Total energy: -1094.229030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.229030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.026791 (E_RNA)
where:
Base-Base interactions energy: -764.264
where: short stacking energy: -315.010
Base-Backbone interact. energy: -2.610
local terms energy: -329.151946
where:
bonds (distance) C4'-P energy: -63.401
bonds (distance) P-C4' energy: -60.069
flat angles C4'-P-C4' energy: -71.048
flat angles P-C4'-P energy: -40.043
tors. eta vs tors. theta energy: -94.590
Dist. restrs. and SS energy: 1.798 (S_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: 426
Temperature: 1.157143
Total energy: -1085.836702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.836702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.690520 (E_RNA)
where:
Base-Base interactions energy: -762.697
where: short stacking energy: -301.944
Base-Backbone interact. energy: -0.429
local terms energy: -324.564566
where:
bonds (distance) C4'-P energy: -59.156
bonds (distance) P-C4' energy: -63.846
flat angles C4'-P-C4' energy: -68.854
flat angles P-C4'-P energy: -49.640
tors. eta vs tors. theta energy: -83.068
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: 6
=====================================
Write number: 426
Temperature: 1.221429
Total energy: -1038.111448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.111448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.813843 (E_RNA)
where:
Base-Base interactions energy: -726.692
where: short stacking energy: -288.282
Base-Backbone interact. energy: 0.264
local terms energy: -314.385743
where:
bonds (distance) C4'-P energy: -50.266
bonds (distance) P-C4' energy: -70.856
flat angles C4'-P-C4' energy: -68.941
flat angles P-C4'-P energy: -44.621
tors. eta vs tors. theta energy: -79.702
Dist. restrs. and SS energy: 2.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 426
Temperature: 1.285714
Total energy: -1019.326127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.326127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.325665 (E_RNA)
where:
Base-Base interactions energy: -735.937
where: short stacking energy: -299.619
Base-Backbone interact. energy: -1.404
local terms energy: -282.984434
where:
bonds (distance) C4'-P energy: -67.457
bonds (distance) P-C4' energy: -47.361
flat angles C4'-P-C4' energy: -55.963
flat angles P-C4'-P energy: -40.285
tors. eta vs tors. theta energy: -71.918
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: 8, replica: 8
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -803.720543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -803.720543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.624023 (E_RNA)
where:
Base-Base interactions energy: -586.017
where: short stacking energy: -235.780
Base-Backbone interact. energy: 0.843
local terms energy: -236.449786
where:
bonds (distance) C4'-P energy: -59.661
bonds (distance) P-C4' energy: -47.537
flat angles C4'-P-C4' energy: -45.853
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -60.313
Dist. restrs. and SS energy: 17.903 (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: 7
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -1274.439905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.439905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.085348 (E_RNA)
where:
Base-Base interactions energy: -899.252
where: short stacking energy: -383.018
Base-Backbone interact. energy: -0.676
local terms energy: -376.156826
where:
bonds (distance) C4'-P energy: -60.713
bonds (distance) P-C4' energy: -73.869
flat angles C4'-P-C4' energy: -74.537
flat angles P-C4'-P energy: -51.886
tors. eta vs tors. theta energy: -115.151
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: 2, replica: 4
=====================================
Write number: 427
Temperature: 0.964286
Total energy: -1204.780570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.780570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1206.437106 (E_RNA)
where:
Base-Base interactions energy: -857.754
where: short stacking energy: -353.873
Base-Backbone interact. energy: -0.644
local terms energy: -348.039212
where:
bonds (distance) C4'-P energy: -61.759
bonds (distance) P-C4' energy: -74.261
flat angles C4'-P-C4' energy: -77.731
flat angles P-C4'-P energy: -49.667
tors. eta vs tors. theta energy: -84.622
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 427
Temperature: 1.028571
Total energy: -1148.657932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1148.657932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.855855 (E_RNA)
where:
Base-Base interactions energy: -815.853
where: short stacking energy: -340.533
Base-Backbone interact. energy: -1.069
local terms energy: -334.934706
where:
bonds (distance) C4'-P energy: -67.881
bonds (distance) P-C4' energy: -56.559
flat angles C4'-P-C4' energy: -71.985
flat angles P-C4'-P energy: -46.662
tors. eta vs tors. theta energy: -91.847
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: 4, replica: 1
=====================================
Write number: 427
Temperature: 1.092857
Total energy: -1093.939387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.939387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.207057 (E_RNA)
where:
Base-Base interactions energy: -786.683
where: short stacking energy: -318.779
Base-Backbone interact. energy: 0.634
local terms energy: -310.158253
where:
bonds (distance) C4'-P energy: -47.789
bonds (distance) P-C4' energy: -51.440
flat angles C4'-P-C4' energy: -67.721
flat angles P-C4'-P energy: -48.472
tors. eta vs tors. theta energy: -94.736
Dist. restrs. and SS energy: 2.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 427
Temperature: 1.157143
Total energy: -1132.202461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1132.202461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.650792 (E_RNA)
where:
Base-Base interactions energy: -805.761
where: short stacking energy: -334.229
Base-Backbone interact. energy: -0.060
local terms energy: -327.829983
where:
bonds (distance) C4'-P energy: -54.360
bonds (distance) P-C4' energy: -56.782
flat angles C4'-P-C4' energy: -69.244
flat angles P-C4'-P energy: -54.187
tors. eta vs tors. theta energy: -93.257
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: 6, replica: 6
=====================================
Write number: 427
Temperature: 1.221429
Total energy: -1043.482379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.482379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.272808 (E_RNA)
where:
Base-Base interactions energy: -763.655
where: short stacking energy: -301.834
Base-Backbone interact. energy: 3.261
local terms energy: -284.878704
where:
bonds (distance) C4'-P energy: -59.332
bonds (distance) P-C4' energy: -55.002
flat angles C4'-P-C4' energy: -55.891
flat angles P-C4'-P energy: -40.047
tors. eta vs tors. theta energy: -74.607
Dist. restrs. and SS energy: 1.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 427
Temperature: 1.285714
Total energy: -993.085985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.085985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -994.561816 (E_RNA)
where:
Base-Base interactions energy: -734.008
where: short stacking energy: -293.706
Base-Backbone interact. energy: 0.029
local terms energy: -260.581950
where:
bonds (distance) C4'-P energy: -47.103
bonds (distance) P-C4' energy: -51.067
flat angles C4'-P-C4' energy: -53.808
flat angles P-C4'-P energy: -34.411
tors. eta vs tors. theta energy: -74.193
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: 8, replica: 8
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -839.333642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.333642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -849.914337 (E_RNA)
where:
Base-Base interactions energy: -588.954
where: short stacking energy: -251.309
Base-Backbone interact. energy: 1.221
local terms energy: -262.181582
where:
bonds (distance) C4'-P energy: -56.791
bonds (distance) P-C4' energy: -44.847
flat angles C4'-P-C4' energy: -54.626
flat angles P-C4'-P energy: -38.729
tors. eta vs tors. theta energy: -67.188
Dist. restrs. and SS energy: 10.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -1267.126818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.126818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.920791 (E_RNA)
where:
Base-Base interactions energy: -893.192
where: short stacking energy: -382.303
Base-Backbone interact. energy: -1.141
local terms energy: -374.587784
where:
bonds (distance) C4'-P energy: -60.948
bonds (distance) P-C4' energy: -70.478
flat angles C4'-P-C4' energy: -84.865
flat angles P-C4'-P energy: -50.632
tors. eta vs tors. theta energy: -107.664
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: 2, replica: 4
=====================================
Write number: 428
Temperature: 0.964286
Total energy: -1184.513896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.513896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1186.014838 (E_RNA)
where:
Base-Base interactions energy: -846.205
where: short stacking energy: -344.732
Base-Backbone interact. energy: -2.249
local terms energy: -337.560142
where:
bonds (distance) C4'-P energy: -57.658
bonds (distance) P-C4' energy: -65.051
flat angles C4'-P-C4' energy: -79.141
flat angles P-C4'-P energy: -42.592
tors. eta vs tors. theta energy: -93.118
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: 2
=====================================
Write number: 428
Temperature: 1.028571
Total energy: -1160.664259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.664259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1162.606791 (E_RNA)
where:
Base-Base interactions energy: -818.910
where: short stacking energy: -339.309
Base-Backbone interact. energy: -0.256
local terms energy: -343.440136
where:
bonds (distance) C4'-P energy: -59.803
bonds (distance) P-C4' energy: -64.664
flat angles C4'-P-C4' energy: -70.099
flat angles P-C4'-P energy: -55.460
tors. eta vs tors. theta energy: -93.414
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: 4, replica: 1
=====================================
Write number: 428
Temperature: 1.092857
Total energy: -1104.355292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.355292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.485812 (E_RNA)
where:
Base-Base interactions energy: -788.288
where: short stacking energy: -326.634
Base-Backbone interact. energy: -0.314
local terms energy: -317.884135
where:
bonds (distance) C4'-P energy: -67.205
bonds (distance) P-C4' energy: -60.122
flat angles C4'-P-C4' energy: -56.074
flat angles P-C4'-P energy: -40.269
tors. eta vs tors. theta energy: -94.215
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: 5, replica: 5
=====================================
Write number: 428
Temperature: 1.157143
Total energy: -1094.146722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.146722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.501324 (E_RNA)
where:
Base-Base interactions energy: -783.700
where: short stacking energy: -320.529
Base-Backbone interact. energy: 0.170
local terms energy: -312.971303
where:
bonds (distance) C4'-P energy: -51.585
bonds (distance) P-C4' energy: -56.659
flat angles C4'-P-C4' energy: -65.280
flat angles P-C4'-P energy: -44.815
tors. eta vs tors. theta energy: -94.633
Dist. restrs. and SS energy: 2.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 428
Temperature: 1.221429
Total energy: -1018.432990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1018.432990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.002091 (E_RNA)
where:
Base-Base interactions energy: -732.262
where: short stacking energy: -301.880
Base-Backbone interact. energy: -1.172
local terms energy: -286.567961
where:
bonds (distance) C4'-P energy: -56.000
bonds (distance) P-C4' energy: -61.026
flat angles C4'-P-C4' energy: -64.991
flat angles P-C4'-P energy: -29.332
tors. eta vs tors. theta energy: -75.219
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: 3
=====================================
Write number: 428
Temperature: 1.285714
Total energy: -984.097696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -984.097696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.999518 (E_RNA)
where:
Base-Base interactions energy: -713.271
where: short stacking energy: -287.206
Base-Backbone interact. energy: 0.073
local terms energy: -271.801632
where:
bonds (distance) C4'-P energy: -58.601
bonds (distance) P-C4' energy: -54.585
flat angles C4'-P-C4' energy: -50.319
flat angles P-C4'-P energy: -33.745
tors. eta vs tors. theta energy: -74.552
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: 8, replica: 8
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -842.434250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -842.434250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -852.849471 (E_RNA)
where:
Base-Base interactions energy: -597.767
where: short stacking energy: -239.961
Base-Backbone interact. energy: 4.184
local terms energy: -259.267168
where:
bonds (distance) C4'-P energy: -49.452
bonds (distance) P-C4' energy: -55.404
flat angles C4'-P-C4' energy: -52.773
flat angles P-C4'-P energy: -35.322
tors. eta vs tors. theta energy: -66.316
Dist. restrs. and SS energy: 10.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -1258.992082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1258.992082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1260.525084 (E_RNA)
where:
Base-Base interactions energy: -897.650
where: short stacking energy: -392.629
Base-Backbone interact. energy: -0.293
local terms energy: -362.582699
where:
bonds (distance) C4'-P energy: -55.513
bonds (distance) P-C4' energy: -60.350
flat angles C4'-P-C4' energy: -72.235
flat angles P-C4'-P energy: -59.872
tors. eta vs tors. theta energy: -114.611
Dist. restrs. and SS energy: 1.533 (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: 2
=====================================
Write number: 429
Temperature: 0.964286
Total energy: -1181.657900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.657900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.476275 (E_RNA)
where:
Base-Base interactions energy: -833.297
where: short stacking energy: -344.615
Base-Backbone interact. energy: -0.619
local terms energy: -349.559489
where:
bonds (distance) C4'-P energy: -66.894
bonds (distance) P-C4' energy: -66.951
flat angles C4'-P-C4' energy: -72.394
flat angles P-C4'-P energy: -52.883
tors. eta vs tors. theta energy: -90.437
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: 3, replica: 4
=====================================
Write number: 429
Temperature: 1.028571
Total energy: -1173.618198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1173.618198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1175.900440 (E_RNA)
where:
Base-Base interactions energy: -824.519
where: short stacking energy: -337.743
Base-Backbone interact. energy: -2.186
local terms energy: -349.194882
where:
bonds (distance) C4'-P energy: -65.235
bonds (distance) P-C4' energy: -59.739
flat angles C4'-P-C4' energy: -72.342
flat angles P-C4'-P energy: -57.613
tors. eta vs tors. theta energy: -94.265
Dist. restrs. and SS energy: 2.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 429
Temperature: 1.092857
Total energy: -1113.111072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1113.111072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.378853 (E_RNA)
where:
Base-Base interactions energy: -788.508
where: short stacking energy: -314.682
Base-Backbone interact. energy: -0.769
local terms energy: -327.101223
where:
bonds (distance) C4'-P energy: -64.880
bonds (distance) P-C4' energy: -64.461
flat angles C4'-P-C4' energy: -63.137
flat angles P-C4'-P energy: -49.061
tors. eta vs tors. theta energy: -85.562
Dist. restrs. and SS energy: 3.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 429
Temperature: 1.157143
Total energy: -1098.813236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.813236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.782458 (E_RNA)
where:
Base-Base interactions energy: -790.038
where: short stacking energy: -337.272
Base-Backbone interact. energy: -0.551
local terms energy: -311.193607
where:
bonds (distance) C4'-P energy: -50.292
bonds (distance) P-C4' energy: -52.602
flat angles C4'-P-C4' energy: -71.036
flat angles P-C4'-P energy: -45.718
tors. eta vs tors. theta energy: -91.546
Dist. restrs. and SS energy: 2.969 (S_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: 429
Temperature: 1.221429
Total energy: -1025.935449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.935449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1027.068438 (E_RNA)
where:
Base-Base interactions energy: -729.211
where: short stacking energy: -304.867
Base-Backbone interact. energy: -1.662
local terms energy: -296.195568
where:
bonds (distance) C4'-P energy: -58.144
bonds (distance) P-C4' energy: -56.871
flat angles C4'-P-C4' energy: -61.973
flat angles P-C4'-P energy: -35.833
tors. eta vs tors. theta energy: -83.375
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: 7, replica: 6
=====================================
Write number: 429
Temperature: 1.285714
Total energy: -982.991698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.991698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.751444 (E_RNA)
where:
Base-Base interactions energy: -715.352
where: short stacking energy: -284.664
Base-Backbone interact. energy: 1.291
local terms energy: -271.691320
where:
bonds (distance) C4'-P energy: -52.020
bonds (distance) P-C4' energy: -52.985
flat angles C4'-P-C4' energy: -53.248
flat angles P-C4'-P energy: -38.852
tors. eta vs tors. theta energy: -74.587
Dist. restrs. and SS energy: 2.760 (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: 8
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -799.615445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -799.615445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.432886 (E_RNA)
where:
Base-Base interactions energy: -559.314
where: short stacking energy: -224.455
Base-Backbone interact. energy: -0.712
local terms energy: -258.406033
where:
bonds (distance) C4'-P energy: -61.803
bonds (distance) P-C4' energy: -57.734
flat angles C4'-P-C4' energy: -56.928
flat angles P-C4'-P energy: -35.864
tors. eta vs tors. theta energy: -46.077
Dist. restrs. and SS energy: 18.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -1283.733522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.733522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.646213 (E_RNA)
where:
Base-Base interactions energy: -902.722
where: short stacking energy: -376.488
Base-Backbone interact. energy: -1.168
local terms energy: -383.068335
where:
bonds (distance) C4'-P energy: -61.510
bonds (distance) P-C4' energy: -70.579
flat angles C4'-P-C4' energy: -79.855
flat angles P-C4'-P energy: -62.740
tors. eta vs tors. theta energy: -108.384
Dist. restrs. and SS energy: 1.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 430
Temperature: 0.964286
Total energy: -1191.641211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1191.641211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.571368 (E_RNA)
where:
Base-Base interactions energy: -838.758
where: short stacking energy: -358.143
Base-Backbone interact. energy: -0.500
local terms energy: -356.313333
where:
bonds (distance) C4'-P energy: -58.794
bonds (distance) P-C4' energy: -66.597
flat angles C4'-P-C4' energy: -79.246
flat angles P-C4'-P energy: -53.928
tors. eta vs tors. theta energy: -97.748
Dist. restrs. and SS energy: 3.930 (S_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: 430
Temperature: 1.028571
Total energy: -1165.970824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.970824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.783543 (E_RNA)
where:
Base-Base interactions energy: -837.175
where: short stacking energy: -337.474
Base-Backbone interact. energy: -2.042
local terms energy: -328.566275
where:
bonds (distance) C4'-P energy: -50.443
bonds (distance) P-C4' energy: -71.627
flat angles C4'-P-C4' energy: -63.783
flat angles P-C4'-P energy: -46.970
tors. eta vs tors. theta energy: -95.744
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: 4, replica: 1
=====================================
Write number: 430
Temperature: 1.092857
Total energy: -1102.672208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.672208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.122959 (E_RNA)
where:
Base-Base interactions energy: -766.920
where: short stacking energy: -321.667
Base-Backbone interact. energy: -0.219
local terms energy: -337.983744
where:
bonds (distance) C4'-P energy: -63.704
bonds (distance) P-C4' energy: -64.051
flat angles C4'-P-C4' energy: -77.043
flat angles P-C4'-P energy: -36.006
tors. eta vs tors. theta energy: -97.180
Dist. restrs. and SS energy: 2.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 430
Temperature: 1.157143
Total energy: -1094.084229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.084229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.143417 (E_RNA)
where:
Base-Base interactions energy: -794.193
where: short stacking energy: -326.571
Base-Backbone interact. energy: 2.223
local terms energy: -305.173415
where:
bonds (distance) C4'-P energy: -53.787
bonds (distance) P-C4' energy: -52.008
flat angles C4'-P-C4' energy: -66.759
flat angles P-C4'-P energy: -46.254
tors. eta vs tors. theta energy: -86.365
Dist. restrs. and SS energy: 3.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 430
Temperature: 1.221429
Total energy: -1050.244774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.244774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.779311 (E_RNA)
where:
Base-Base interactions energy: -739.272
where: short stacking energy: -302.944
Base-Backbone interact. energy: -1.744
local terms energy: -311.762978
where:
bonds (distance) C4'-P energy: -51.504
bonds (distance) P-C4' energy: -55.915
flat angles C4'-P-C4' energy: -68.554
flat angles P-C4'-P energy: -47.193
tors. eta vs tors. theta energy: -88.597
Dist. restrs. and SS energy: 2.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 430
Temperature: 1.285714
Total energy: -951.365472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -951.365472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -961.547391 (E_RNA)
where:
Base-Base interactions energy: -688.799
where: short stacking energy: -282.385
Base-Backbone interact. energy: 2.995
local terms energy: -275.743595
where:
bonds (distance) C4'-P energy: -49.302
bonds (distance) P-C4' energy: -56.912
flat angles C4'-P-C4' energy: -62.081
flat angles P-C4'-P energy: -35.978
tors. eta vs tors. theta energy: -71.471
Dist. restrs. and SS energy: 10.182 (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: 8
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -858.058864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -858.058864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.110397 (E_RNA)
where:
Base-Base interactions energy: -589.713
where: short stacking energy: -228.199
Base-Backbone interact. energy: 0.299
local terms energy: -275.696859
where:
bonds (distance) C4'-P energy: -61.849
bonds (distance) P-C4' energy: -55.588
flat angles C4'-P-C4' energy: -63.394
flat angles P-C4'-P energy: -35.911
tors. eta vs tors. theta energy: -58.956
Dist. restrs. and SS energy: 7.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -1280.837576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.837576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.584408 (E_RNA)
where:
Base-Base interactions energy: -904.442
where: short stacking energy: -392.213
Base-Backbone interact. energy: -1.267
local terms energy: -376.875381
where:
bonds (distance) C4'-P energy: -62.298
bonds (distance) P-C4' energy: -71.109
flat angles C4'-P-C4' energy: -75.197
flat angles P-C4'-P energy: -54.457
tors. eta vs tors. theta energy: -113.815
Dist. restrs. and SS energy: 1.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 431
Temperature: 0.964286
Total energy: -1165.655480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.655480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.174869 (E_RNA)
where:
Base-Base interactions energy: -822.317
where: short stacking energy: -331.636
Base-Backbone interact. energy: -2.331
local terms energy: -342.527081
where:
bonds (distance) C4'-P energy: -56.718
bonds (distance) P-C4' energy: -70.869
flat angles C4'-P-C4' energy: -68.305
flat angles P-C4'-P energy: -56.213
tors. eta vs tors. theta energy: -90.421
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: 3, replica: 2
=====================================
Write number: 431
Temperature: 1.028571
Total energy: -1125.205499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.205499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.985685 (E_RNA)
where:
Base-Base interactions energy: -802.474
where: short stacking energy: -331.875
Base-Backbone interact. energy: -0.288
local terms energy: -324.223574
where:
bonds (distance) C4'-P energy: -56.489
bonds (distance) P-C4' energy: -54.500
flat angles C4'-P-C4' energy: -69.972
flat angles P-C4'-P energy: -46.608
tors. eta vs tors. theta energy: -96.654
Dist. restrs. and SS energy: 1.780 (S_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: 431
Temperature: 1.092857
Total energy: -1121.095871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.095871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.835938 (E_RNA)
where:
Base-Base interactions energy: -800.834
where: short stacking energy: -322.751
Base-Backbone interact. energy: -1.164
local terms energy: -320.838235
where:
bonds (distance) C4'-P energy: -59.288
bonds (distance) P-C4' energy: -48.823
flat angles C4'-P-C4' energy: -71.864
flat angles P-C4'-P energy: -47.521
tors. eta vs tors. theta energy: -93.343
Dist. restrs. and SS energy: 1.740 (S_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: 431
Temperature: 1.157143
Total energy: -1068.434358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.434358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.233652 (E_RNA)
where:
Base-Base interactions energy: -744.435
where: short stacking energy: -304.692
Base-Backbone interact. energy: -0.992
local terms energy: -325.806820
where:
bonds (distance) C4'-P energy: -68.495
bonds (distance) P-C4' energy: -59.074
flat angles C4'-P-C4' energy: -68.277
flat angles P-C4'-P energy: -41.930
tors. eta vs tors. theta energy: -88.031
Dist. restrs. and SS energy: 2.799 (S_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: 431
Temperature: 1.221429
Total energy: -1041.544705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.544705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.756630 (E_RNA)
where:
Base-Base interactions energy: -715.423
where: short stacking energy: -293.692
Base-Backbone interact. energy: -0.594
local terms energy: -327.739984
where:
bonds (distance) C4'-P energy: -60.996
bonds (distance) P-C4' energy: -60.331
flat angles C4'-P-C4' energy: -63.856
flat angles P-C4'-P energy: -52.172
tors. eta vs tors. theta energy: -90.385
Dist. restrs. and SS energy: 2.212 (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: 6
=====================================
Write number: 431
Temperature: 1.285714
Total energy: -947.715640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.715640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.929594 (E_RNA)
where:
Base-Base interactions energy: -682.009
where: short stacking energy: -268.902
Base-Backbone interact. energy: 0.376
local terms energy: -276.295819
where:
bonds (distance) C4'-P energy: -56.630
bonds (distance) P-C4' energy: -50.889
flat angles C4'-P-C4' energy: -67.594
flat angles P-C4'-P energy: -34.190
tors. eta vs tors. theta energy: -66.992
Dist. restrs. and SS energy: 10.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -855.589259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.589259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.263825 (E_RNA)
where:
Base-Base interactions energy: -592.831
where: short stacking energy: -227.037
Base-Backbone interact. energy: 0.974
local terms energy: -273.406616
where:
bonds (distance) C4'-P energy: -50.139
bonds (distance) P-C4' energy: -57.649
flat angles C4'-P-C4' energy: -63.581
flat angles P-C4'-P energy: -38.090
tors. eta vs tors. theta energy: -63.947
Dist. restrs. and SS energy: 9.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -1255.895618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.895618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.954604 (E_RNA)
where:
Base-Base interactions energy: -883.642
where: short stacking energy: -368.041
Base-Backbone interact. energy: -1.432
local terms energy: -372.880701
where:
bonds (distance) C4'-P energy: -69.092
bonds (distance) P-C4' energy: -61.281
flat angles C4'-P-C4' energy: -77.573
flat angles P-C4'-P energy: -55.582
tors. eta vs tors. theta energy: -109.353
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: 2, replica: 4
=====================================
Write number: 432
Temperature: 0.964286
Total energy: -1170.406344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.406344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.216953 (E_RNA)
where:
Base-Base interactions energy: -816.264
where: short stacking energy: -317.121
Base-Backbone interact. energy: -1.417
local terms energy: -354.535704
where:
bonds (distance) C4'-P energy: -74.853
bonds (distance) P-C4' energy: -67.435
flat angles C4'-P-C4' energy: -77.237
flat angles P-C4'-P energy: -50.859
tors. eta vs tors. theta energy: -84.151
Dist. restrs. and SS energy: 1.811 (S_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: 432
Temperature: 1.028571
Total energy: -1143.870058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.870058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.770052 (E_RNA)
where:
Base-Base interactions energy: -815.941
where: short stacking energy: -337.348
Base-Backbone interact. energy: -0.177
local terms energy: -329.651848
where:
bonds (distance) C4'-P energy: -60.687
bonds (distance) P-C4' energy: -67.166
flat angles C4'-P-C4' energy: -64.215
flat angles P-C4'-P energy: -45.936
tors. eta vs tors. theta energy: -91.648
Dist. restrs. and SS energy: 1.900 (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: 5
=====================================
Write number: 432
Temperature: 1.092857
Total energy: -1096.258799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.258799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.381075 (E_RNA)
where:
Base-Base interactions energy: -772.389
where: short stacking energy: -310.920
Base-Backbone interact. energy: -0.790
local terms energy: -325.201771
where:
bonds (distance) C4'-P energy: -57.590
bonds (distance) P-C4' energy: -53.098
flat angles C4'-P-C4' energy: -72.606
flat angles P-C4'-P energy: -55.016
tors. eta vs tors. theta energy: -86.892
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: 5, replica: 1
=====================================
Write number: 432
Temperature: 1.157143
Total energy: -1083.382349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.382349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1085.192160 (E_RNA)
where:
Base-Base interactions energy: -780.962
where: short stacking energy: -307.873
Base-Backbone interact. energy: 1.190
local terms energy: -305.420358
where:
bonds (distance) C4'-P energy: -59.432
bonds (distance) P-C4' energy: -51.250
flat angles C4'-P-C4' energy: -69.771
flat angles P-C4'-P energy: -29.863
tors. eta vs tors. theta energy: -95.105
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: 6, replica: 3
=====================================
Write number: 432
Temperature: 1.221429
Total energy: -1052.453171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.453171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.429037 (E_RNA)
where:
Base-Base interactions energy: -748.122
where: short stacking energy: -305.084
Base-Backbone interact. energy: 5.786
local terms energy: -312.092626
where:
bonds (distance) C4'-P energy: -66.007
bonds (distance) P-C4' energy: -53.128
flat angles C4'-P-C4' energy: -64.016
flat angles P-C4'-P energy: -41.182
tors. eta vs tors. theta energy: -87.760
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: 7, replica: 6
=====================================
Write number: 432
Temperature: 1.285714
Total energy: -959.669170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.669170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.254759 (E_RNA)
where:
Base-Base interactions energy: -694.826
where: short stacking energy: -267.006
Base-Backbone interact. energy: 0.064
local terms energy: -271.492592
where:
bonds (distance) C4'-P energy: -58.722
bonds (distance) P-C4' energy: -47.061
flat angles C4'-P-C4' energy: -64.019
flat angles P-C4'-P energy: -33.610
tors. eta vs tors. theta energy: -68.080
Dist. restrs. and SS energy: 6.586 (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: 8
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -848.548309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.548309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -861.209303 (E_RNA)
where:
Base-Base interactions energy: -597.484
where: short stacking energy: -236.698
Base-Backbone interact. energy: -1.800
local terms energy: -261.925293
where:
bonds (distance) C4'-P energy: -52.627
bonds (distance) P-C4' energy: -56.588
flat angles C4'-P-C4' energy: -61.495
flat angles P-C4'-P energy: -35.219
tors. eta vs tors. theta energy: -55.997
Dist. restrs. and SS energy: 12.661 (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: 433
Temperature: 0.900000
Total energy: -1249.137813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.137813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.704405 (E_RNA)
where:
Base-Base interactions energy: -882.525
where: short stacking energy: -374.076
Base-Backbone interact. energy: 3.222
local terms energy: -371.401853
where:
bonds (distance) C4'-P energy: -64.591
bonds (distance) P-C4' energy: -74.527
flat angles C4'-P-C4' energy: -79.154
flat angles P-C4'-P energy: -48.618
tors. eta vs tors. theta energy: -104.512
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: 2, replica: 4
=====================================
Write number: 433
Temperature: 0.964286
Total energy: -1193.486675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1193.486675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1194.896521 (E_RNA)
where:
Base-Base interactions energy: -843.944
where: short stacking energy: -346.492
Base-Backbone interact. energy: -1.892
local terms energy: -349.061239
where:
bonds (distance) C4'-P energy: -64.725
bonds (distance) P-C4' energy: -69.959
flat angles C4'-P-C4' energy: -74.329
flat angles P-C4'-P energy: -50.565
tors. eta vs tors. theta energy: -89.483
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: 3, replica: 2
=====================================
Write number: 433
Temperature: 1.028571
Total energy: -1151.308685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.308685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.563744 (E_RNA)
where:
Base-Base interactions energy: -810.625
where: short stacking energy: -340.984
Base-Backbone interact. energy: -0.301
local terms energy: -345.637238
where:
bonds (distance) C4'-P energy: -63.523
bonds (distance) P-C4' energy: -62.984
flat angles C4'-P-C4' energy: -73.358
flat angles P-C4'-P energy: -50.239
tors. eta vs tors. theta energy: -95.533
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: 4, replica: 1
=====================================
Write number: 433
Temperature: 1.092857
Total energy: -1098.252622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.252622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.107610 (E_RNA)
where:
Base-Base interactions energy: -769.999
where: short stacking energy: -324.426
Base-Backbone interact. energy: -0.511
local terms energy: -329.597424
where:
bonds (distance) C4'-P energy: -53.770
bonds (distance) P-C4' energy: -60.642
flat angles C4'-P-C4' energy: -69.920
flat angles P-C4'-P energy: -49.058
tors. eta vs tors. theta energy: -96.208
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: 5, replica: 5
=====================================
Write number: 433
Temperature: 1.157143
Total energy: -1092.890366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.890366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.624643 (E_RNA)
where:
Base-Base interactions energy: -778.375
where: short stacking energy: -315.924
Base-Backbone interact. energy: 0.104
local terms energy: -315.353200
where:
bonds (distance) C4'-P energy: -63.088
bonds (distance) P-C4' energy: -56.373
flat angles C4'-P-C4' energy: -60.690
flat angles P-C4'-P energy: -45.677
tors. eta vs tors. theta energy: -89.524
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 433
Temperature: 1.221429
Total energy: -1034.958100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.958100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.163287 (E_RNA)
where:
Base-Base interactions energy: -736.704
where: short stacking energy: -282.707
Base-Backbone interact. energy: 0.224
local terms energy: -300.683453
where:
bonds (distance) C4'-P energy: -60.563
bonds (distance) P-C4' energy: -57.050
flat angles C4'-P-C4' energy: -55.877
flat angles P-C4'-P energy: -50.580
tors. eta vs tors. theta energy: -76.614
Dist. restrs. and SS energy: 2.205 (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: 433
Temperature: 1.285714
Total energy: -929.323606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.323606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -933.670312 (E_RNA)
where:
Base-Base interactions energy: -655.862
where: short stacking energy: -249.995
Base-Backbone interact. energy: 1.085
local terms energy: -278.892732
where:
bonds (distance) C4'-P energy: -57.405
bonds (distance) P-C4' energy: -57.795
flat angles C4'-P-C4' energy: -59.644
flat angles P-C4'-P energy: -35.417
tors. eta vs tors. theta energy: -68.631
Dist. restrs. and SS energy: 4.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -836.491262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -836.491262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -844.453010 (E_RNA)
where:
Base-Base interactions energy: -605.577
where: short stacking energy: -241.304
Base-Backbone interact. energy: -0.721
local terms energy: -238.154456
where:
bonds (distance) C4'-P energy: -42.129
bonds (distance) P-C4' energy: -48.677
flat angles C4'-P-C4' energy: -60.955
flat angles P-C4'-P energy: -31.516
tors. eta vs tors. theta energy: -54.877
Dist. restrs. and SS energy: 7.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -1250.782061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1250.782061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1252.289353 (E_RNA)
where:
Base-Base interactions energy: -892.930
where: short stacking energy: -371.587
Base-Backbone interact. energy: -0.410
local terms energy: -358.948579
where:
bonds (distance) C4'-P energy: -58.449
bonds (distance) P-C4' energy: -64.279
flat angles C4'-P-C4' energy: -78.872
flat angles P-C4'-P energy: -58.332
tors. eta vs tors. theta energy: -99.017
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: 2, replica: 4
=====================================
Write number: 434
Temperature: 0.964286
Total energy: -1199.005218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.005218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.947398 (E_RNA)
where:
Base-Base interactions energy: -858.500
where: short stacking energy: -346.565
Base-Backbone interact. energy: -1.176
local terms energy: -341.272266
where:
bonds (distance) C4'-P energy: -58.594
bonds (distance) P-C4' energy: -65.951
flat angles C4'-P-C4' energy: -77.197
flat angles P-C4'-P energy: -49.424
tors. eta vs tors. theta energy: -90.107
Dist. restrs. and SS energy: 1.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 434
Temperature: 1.028571
Total energy: -1156.668687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1156.668687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1160.104804 (E_RNA)
where:
Base-Base interactions energy: -834.111
where: short stacking energy: -348.858
Base-Backbone interact. energy: -0.451
local terms energy: -325.543309
where:
bonds (distance) C4'-P energy: -45.793
bonds (distance) P-C4' energy: -61.584
flat angles C4'-P-C4' energy: -78.639
flat angles P-C4'-P energy: -46.462
tors. eta vs tors. theta energy: -93.065
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: 4, replica: 1
=====================================
Write number: 434
Temperature: 1.092857
Total energy: -1107.036071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.036071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.401014 (E_RNA)
where:
Base-Base interactions energy: -784.679
where: short stacking energy: -325.860
Base-Backbone interact. energy: -0.498
local terms energy: -323.224276
where:
bonds (distance) C4'-P energy: -56.607
bonds (distance) P-C4' energy: -59.812
flat angles C4'-P-C4' energy: -72.346
flat angles P-C4'-P energy: -45.917
tors. eta vs tors. theta energy: -88.543
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: 5, replica: 5
=====================================
Write number: 434
Temperature: 1.157143
Total energy: -1097.798799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.798799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.916975 (E_RNA)
where:
Base-Base interactions energy: -776.281
where: short stacking energy: -316.303
Base-Backbone interact. energy: -1.203
local terms energy: -321.432568
where:
bonds (distance) C4'-P energy: -55.364
bonds (distance) P-C4' energy: -63.492
flat angles C4'-P-C4' energy: -69.464
flat angles P-C4'-P energy: -47.839
tors. eta vs tors. theta energy: -85.273
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: 3
=====================================
Write number: 434
Temperature: 1.221429
Total energy: -1059.872574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.872574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.317984 (E_RNA)
where:
Base-Base interactions energy: -759.889
where: short stacking energy: -307.645
Base-Backbone interact. energy: -0.517
local terms energy: -301.912408
where:
bonds (distance) C4'-P energy: -50.957
bonds (distance) P-C4' energy: -48.833
flat angles C4'-P-C4' energy: -63.144
flat angles P-C4'-P energy: -47.935
tors. eta vs tors. theta energy: -91.043
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: 7, replica: 6
=====================================
Write number: 434
Temperature: 1.285714
Total energy: -953.746369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.746369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -958.976956 (E_RNA)
where:
Base-Base interactions energy: -689.894
where: short stacking energy: -280.157
Base-Backbone interact. energy: -1.688
local terms energy: -267.395504
where:
bonds (distance) C4'-P energy: -43.311
bonds (distance) P-C4' energy: -61.345
flat angles C4'-P-C4' energy: -61.917
flat angles P-C4'-P energy: -38.689
tors. eta vs tors. theta energy: -62.134
Dist. restrs. and SS energy: 5.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -825.537733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -825.537733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -832.947893 (E_RNA)
where:
Base-Base interactions energy: -593.383
where: short stacking energy: -232.221
Base-Backbone interact. energy: 0.515
local terms energy: -240.079503
where:
bonds (distance) C4'-P energy: -55.376
bonds (distance) P-C4' energy: -45.500
flat angles C4'-P-C4' energy: -51.486
flat angles P-C4'-P energy: -34.211
tors. eta vs tors. theta energy: -53.506
Dist. restrs. and SS energy: 7.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -1254.611339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.611339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.714897 (E_RNA)
where:
Base-Base interactions energy: -896.657
where: short stacking energy: -368.338
Base-Backbone interact. energy: 0.791
local terms energy: -360.849875
where:
bonds (distance) C4'-P energy: -59.587
bonds (distance) P-C4' energy: -70.134
flat angles C4'-P-C4' energy: -84.637
flat angles P-C4'-P energy: -49.285
tors. eta vs tors. theta energy: -97.207
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 435
Temperature: 0.964286
Total energy: -1189.912848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1189.912848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1192.868652 (E_RNA)
where:
Base-Base interactions energy: -844.280
where: short stacking energy: -357.540
Base-Backbone interact. energy: -1.554
local terms energy: -347.035052
where:
bonds (distance) C4'-P energy: -55.449
bonds (distance) P-C4' energy: -65.565
flat angles C4'-P-C4' energy: -72.519
flat angles P-C4'-P energy: -55.954
tors. eta vs tors. theta energy: -97.548
Dist. restrs. and SS energy: 2.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 435
Temperature: 1.028571
Total energy: -1140.105563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.105563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.125533 (E_RNA)
where:
Base-Base interactions energy: -799.458
where: short stacking energy: -332.548
Base-Backbone interact. energy: 0.837
local terms energy: -343.503742
where:
bonds (distance) C4'-P energy: -52.762
bonds (distance) P-C4' energy: -62.127
flat angles C4'-P-C4' energy: -70.976
flat angles P-C4'-P energy: -61.513
tors. eta vs tors. theta energy: -96.125
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: 4, replica: 5
=====================================
Write number: 435
Temperature: 1.092857
Total energy: -1122.163190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1122.163190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.236591 (E_RNA)
where:
Base-Base interactions energy: -794.274
where: short stacking energy: -329.769
Base-Backbone interact. energy: -0.461
local terms energy: -329.501239
where:
bonds (distance) C4'-P energy: -57.877
bonds (distance) P-C4' energy: -58.566
flat angles C4'-P-C4' energy: -70.625
flat angles P-C4'-P energy: -53.856
tors. eta vs tors. theta energy: -88.578
Dist. restrs. and SS energy: 2.073 (S_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: 1.157143
Total energy: -1068.636969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.636969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.391335 (E_RNA)
where:
Base-Base interactions energy: -766.014
where: short stacking energy: -313.561
Base-Backbone interact. energy: -0.737
local terms energy: -303.640842
where:
bonds (distance) C4'-P energy: -49.933
bonds (distance) P-C4' energy: -49.092
flat angles C4'-P-C4' energy: -70.660
flat angles P-C4'-P energy: -45.315
tors. eta vs tors. theta energy: -88.640
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: 6, replica: 3
=====================================
Write number: 435
Temperature: 1.221429
Total energy: -1061.130500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.130500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.337066 (E_RNA)
where:
Base-Base interactions energy: -737.435
where: short stacking energy: -284.274
Base-Backbone interact. energy: -0.769
local terms energy: -325.133703
where:
bonds (distance) C4'-P energy: -62.033
bonds (distance) P-C4' energy: -61.912
flat angles C4'-P-C4' energy: -68.672
flat angles P-C4'-P energy: -47.252
tors. eta vs tors. theta energy: -85.266
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: 7, replica: 6
=====================================
Write number: 435
Temperature: 1.285714
Total energy: -952.554564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -952.554564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -955.911876 (E_RNA)
where:
Base-Base interactions energy: -679.503
where: short stacking energy: -264.825
Base-Backbone interact. energy: 0.569
local terms energy: -276.978138
where:
bonds (distance) C4'-P energy: -53.895
bonds (distance) P-C4' energy: -44.533
flat angles C4'-P-C4' energy: -67.929
flat angles P-C4'-P energy: -44.134
tors. eta vs tors. theta energy: -66.487
Dist. restrs. and SS energy: 3.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -839.930722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -839.930722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -847.067670 (E_RNA)
where:
Base-Base interactions energy: -624.736
where: short stacking energy: -254.206
Base-Backbone interact. energy: 0.691
local terms energy: -223.022672
where:
bonds (distance) C4'-P energy: -41.811
bonds (distance) P-C4' energy: -42.430
flat angles C4'-P-C4' energy: -49.750
flat angles P-C4'-P energy: -23.382
tors. eta vs tors. theta energy: -65.650
Dist. restrs. and SS energy: 7.137 (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: 436
Temperature: 0.900000
Total energy: -1243.210667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1243.210667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.622425 (E_RNA)
where:
Base-Base interactions energy: -892.934
where: short stacking energy: -363.610
Base-Backbone interact. energy: 0.089
local terms energy: -351.777817
where:
bonds (distance) C4'-P energy: -56.085
bonds (distance) P-C4' energy: -64.608
flat angles C4'-P-C4' energy: -80.491
flat angles P-C4'-P energy: -56.874
tors. eta vs tors. theta energy: -93.720
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 436
Temperature: 0.964286
Total energy: -1192.210964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1192.210964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1195.035078 (E_RNA)
where:
Base-Base interactions energy: -833.837
where: short stacking energy: -349.793
Base-Backbone interact. energy: -1.586
local terms energy: -359.612483
where:
bonds (distance) C4'-P energy: -70.551
bonds (distance) P-C4' energy: -69.369
flat angles C4'-P-C4' energy: -68.272
flat angles P-C4'-P energy: -54.798
tors. eta vs tors. theta energy: -96.622
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 436
Temperature: 1.028571
Total energy: -1165.801652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.801652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.696790 (E_RNA)
where:
Base-Base interactions energy: -824.041
where: short stacking energy: -353.688
Base-Backbone interact. energy: -0.433
local terms energy: -343.222767
where:
bonds (distance) C4'-P energy: -59.330
bonds (distance) P-C4' energy: -64.783
flat angles C4'-P-C4' energy: -75.308
flat angles P-C4'-P energy: -51.645
tors. eta vs tors. theta energy: -92.157
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: 4, replica: 5
=====================================
Write number: 436
Temperature: 1.092857
Total energy: -1121.821690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.821690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.276517 (E_RNA)
where:
Base-Base interactions energy: -793.107
where: short stacking energy: -331.045
Base-Backbone interact. energy: -1.469
local terms energy: -328.700566
where:
bonds (distance) C4'-P energy: -53.910
bonds (distance) P-C4' energy: -58.782
flat angles C4'-P-C4' energy: -71.954
flat angles P-C4'-P energy: -51.930
tors. eta vs tors. theta energy: -92.125
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: 5, replica: 1
=====================================
Write number: 436
Temperature: 1.157143
Total energy: -1093.385482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.385482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.765724 (E_RNA)
where:
Base-Base interactions energy: -775.878
where: short stacking energy: -321.366
Base-Backbone interact. energy: -0.375
local terms energy: -318.512942
where:
bonds (distance) C4'-P energy: -61.680
bonds (distance) P-C4' energy: -51.053
flat angles C4'-P-C4' energy: -67.680
flat angles P-C4'-P energy: -43.683
tors. eta vs tors. theta energy: -94.418
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: 6, replica: 3
=====================================
Write number: 436
Temperature: 1.221429
Total energy: -1073.824371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.824371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.917606 (E_RNA)
where:
Base-Base interactions energy: -756.942
where: short stacking energy: -305.373
Base-Backbone interact. energy: 0.850
local terms energy: -319.825501
where:
bonds (distance) C4'-P energy: -65.227
bonds (distance) P-C4' energy: -62.687
flat angles C4'-P-C4' energy: -67.685
flat angles P-C4'-P energy: -42.340
tors. eta vs tors. theta energy: -81.886
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 436
Temperature: 1.285714
Total energy: -877.402848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -877.402848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -887.247793 (E_RNA)
where:
Base-Base interactions energy: -614.496
where: short stacking energy: -251.199
Base-Backbone interact. energy: -0.125
local terms energy: -272.627038
where:
bonds (distance) C4'-P energy: -57.032
bonds (distance) P-C4' energy: -54.237
flat angles C4'-P-C4' energy: -60.045
flat angles P-C4'-P energy: -41.201
tors. eta vs tors. theta energy: -60.112
Dist. restrs. and SS energy: 9.845 (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: 6
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -955.215093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.215093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -960.385301 (E_RNA)
where:
Base-Base interactions energy: -691.275
where: short stacking energy: -283.196
Base-Backbone interact. energy: 0.151
local terms energy: -269.260823
where:
bonds (distance) C4'-P energy: -54.217
bonds (distance) P-C4' energy: -48.786
flat angles C4'-P-C4' energy: -59.519
flat angles P-C4'-P energy: -38.702
tors. eta vs tors. theta energy: -68.037
Dist. restrs. and SS energy: 5.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -1237.847719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1237.847719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1239.353761 (E_RNA)
where:
Base-Base interactions energy: -878.889
where: short stacking energy: -369.201
Base-Backbone interact. energy: -1.589
local terms energy: -359.723308
where:
bonds (distance) C4'-P energy: -61.796
bonds (distance) P-C4' energy: -65.001
flat angles C4'-P-C4' energy: -77.637
flat angles P-C4'-P energy: -55.870
tors. eta vs tors. theta energy: -99.420
Dist. restrs. and SS energy: 1.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 437
Temperature: 0.964286
Total energy: -1181.468122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.468122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.781515 (E_RNA)
where:
Base-Base interactions energy: -826.161
where: short stacking energy: -361.042
Base-Backbone interact. energy: -1.266
local terms energy: -356.353925
where:
bonds (distance) C4'-P energy: -70.853
bonds (distance) P-C4' energy: -66.838
flat angles C4'-P-C4' energy: -68.990
flat angles P-C4'-P energy: -57.994
tors. eta vs tors. theta energy: -91.679
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: 3, replica: 4
=====================================
Write number: 437
Temperature: 1.028571
Total energy: -1166.823474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1166.823474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.980213 (E_RNA)
where:
Base-Base interactions energy: -850.684
where: short stacking energy: -364.308
Base-Backbone interact. energy: 3.914
local terms energy: -322.210000
where:
bonds (distance) C4'-P energy: -52.587
bonds (distance) P-C4' energy: -63.116
flat angles C4'-P-C4' energy: -70.834
flat angles P-C4'-P energy: -46.540
tors. eta vs tors. theta energy: -89.133
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 437
Temperature: 1.092857
Total energy: -1126.713380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.713380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.361012 (E_RNA)
where:
Base-Base interactions energy: -797.835
where: short stacking energy: -326.704
Base-Backbone interact. energy: -0.493
local terms energy: -330.032914
where:
bonds (distance) C4'-P energy: -68.970
bonds (distance) P-C4' energy: -60.765
flat angles C4'-P-C4' energy: -62.669
flat angles P-C4'-P energy: -41.919
tors. eta vs tors. theta energy: -95.710
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: 5, replica: 1
=====================================
Write number: 437
Temperature: 1.157143
Total energy: -1085.958627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.958627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.005572 (E_RNA)
where:
Base-Base interactions energy: -747.832
where: short stacking energy: -319.991
Base-Backbone interact. energy: -1.374
local terms energy: -339.799664
where:
bonds (distance) C4'-P energy: -67.371
bonds (distance) P-C4' energy: -73.334
flat angles C4'-P-C4' energy: -71.689
flat angles P-C4'-P energy: -38.709
tors. eta vs tors. theta energy: -88.697
Dist. restrs. and SS energy: 3.047 (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: 3
=====================================
Write number: 437
Temperature: 1.221429
Total energy: -1052.290144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.290144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.288173 (E_RNA)
where:
Base-Base interactions energy: -745.514
where: short stacking energy: -301.788
Base-Backbone interact. energy: -0.207
local terms energy: -310.567178
where:
bonds (distance) C4'-P energy: -59.398
bonds (distance) P-C4' energy: -60.737
flat angles C4'-P-C4' energy: -56.170
flat angles P-C4'-P energy: -45.227
tors. eta vs tors. theta energy: -89.035
Dist. restrs. and SS energy: 3.998 (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: 437
Temperature: 1.285714
Total energy: -911.336294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -911.336294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.861312 (E_RNA)
where:
Base-Base interactions energy: -643.552
where: short stacking energy: -255.488
Base-Backbone interact. energy: 0.109
local terms energy: -278.418599
where:
bonds (distance) C4'-P energy: -52.109
bonds (distance) P-C4' energy: -59.167
flat angles C4'-P-C4' energy: -60.399
flat angles P-C4'-P energy: -42.677
tors. eta vs tors. theta energy: -64.067
Dist. restrs. and SS energy: 10.525 (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: 6
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -933.611131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -933.611131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -941.947675 (E_RNA)
where:
Base-Base interactions energy: -670.157
where: short stacking energy: -271.223
Base-Backbone interact. energy: -0.599
local terms energy: -271.192072
where:
bonds (distance) C4'-P energy: -52.047
bonds (distance) P-C4' energy: -60.014
flat angles C4'-P-C4' energy: -61.103
flat angles P-C4'-P energy: -28.721
tors. eta vs tors. theta energy: -69.307
Dist. restrs. and SS energy: 8.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -1226.825687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1226.825687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1228.791576 (E_RNA)
where:
Base-Base interactions energy: -879.799
where: short stacking energy: -372.550
Base-Backbone interact. energy: -1.801
local terms energy: -347.191513
where:
bonds (distance) C4'-P energy: -48.409
bonds (distance) P-C4' energy: -72.548
flat angles C4'-P-C4' energy: -80.050
flat angles P-C4'-P energy: -44.935
tors. eta vs tors. theta energy: -101.250
Dist. restrs. and SS energy: 1.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 438
Temperature: 0.964286
Total energy: -1168.671224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.671224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.728473 (E_RNA)
where:
Base-Base interactions energy: -833.399
where: short stacking energy: -341.528
Base-Backbone interact. energy: -0.684
local terms energy: -336.644685
where:
bonds (distance) C4'-P energy: -59.009
bonds (distance) P-C4' energy: -64.008
flat angles C4'-P-C4' energy: -70.540
flat angles P-C4'-P energy: -50.350
tors. eta vs tors. theta energy: -92.737
Dist. restrs. and SS energy: 2.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 438
Temperature: 1.028571
Total energy: -1126.528854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.528854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.758531 (E_RNA)
where:
Base-Base interactions energy: -792.510
where: short stacking energy: -323.641
Base-Backbone interact. energy: -2.096
local terms energy: -334.153364
where:
bonds (distance) C4'-P energy: -54.970
bonds (distance) P-C4' energy: -63.156
flat angles C4'-P-C4' energy: -73.040
flat angles P-C4'-P energy: -50.409
tors. eta vs tors. theta energy: -92.579
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: 4, replica: 4
=====================================
Write number: 438
Temperature: 1.092857
Total energy: -1114.178765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.178765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.058605 (E_RNA)
where:
Base-Base interactions energy: -781.613
where: short stacking energy: -310.228
Base-Backbone interact. energy: -1.023
local terms energy: -334.422291
where:
bonds (distance) C4'-P energy: -55.543
bonds (distance) P-C4' energy: -73.202
flat angles C4'-P-C4' energy: -71.206
flat angles P-C4'-P energy: -47.599
tors. eta vs tors. theta energy: -86.872
Dist. restrs. and SS energy: 2.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 438
Temperature: 1.157143
Total energy: -1077.457477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.457477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.695249 (E_RNA)
where:
Base-Base interactions energy: -776.979
where: short stacking energy: -325.100
Base-Backbone interact. energy: -1.177
local terms energy: -301.538964
where:
bonds (distance) C4'-P energy: -42.938
bonds (distance) P-C4' energy: -50.959
flat angles C4'-P-C4' energy: -67.625
flat angles P-C4'-P energy: -45.814
tors. eta vs tors. theta energy: -94.203
Dist. restrs. and SS energy: 2.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 438
Temperature: 1.221429
Total energy: -1087.358540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.358540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1089.741154 (E_RNA)
where:
Base-Base interactions energy: -759.832
where: short stacking energy: -323.394
Base-Backbone interact. energy: -0.105
local terms energy: -329.804346
where:
bonds (distance) C4'-P energy: -53.228
bonds (distance) P-C4' energy: -70.113
flat angles C4'-P-C4' energy: -69.932
flat angles P-C4'-P energy: -46.086
tors. eta vs tors. theta energy: -90.447
Dist. restrs. and SS energy: 2.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 438
Temperature: 1.285714
Total energy: -955.548217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -955.548217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.583458 (E_RNA)
where:
Base-Base interactions energy: -709.282
where: short stacking energy: -272.820
Base-Backbone interact. energy: 0.044
local terms energy: -248.345004
where:
bonds (distance) C4'-P energy: -48.743
bonds (distance) P-C4' energy: -51.819
flat angles C4'-P-C4' energy: -54.910
flat angles P-C4'-P energy: -34.688
tors. eta vs tors. theta energy: -58.185
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -855.154721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -855.154721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -865.378960 (E_RNA)
where:
Base-Base interactions energy: -616.783
where: short stacking energy: -258.712
Base-Backbone interact. energy: -0.774
local terms energy: -247.821977
where:
bonds (distance) C4'-P energy: -51.492
bonds (distance) P-C4' energy: -54.814
flat angles C4'-P-C4' energy: -53.111
flat angles P-C4'-P energy: -29.848
tors. eta vs tors. theta energy: -58.557
Dist. restrs. and SS energy: 10.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -1261.181928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.181928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.533656 (E_RNA)
where:
Base-Base interactions energy: -882.255
where: short stacking energy: -356.368
Base-Backbone interact. energy: -0.678
local terms energy: -380.443867
where:
bonds (distance) C4'-P energy: -70.802
bonds (distance) P-C4' energy: -75.671
flat angles C4'-P-C4' energy: -81.803
flat angles P-C4'-P energy: -52.568
tors. eta vs tors. theta energy: -99.600
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 439
Temperature: 0.964286
Total energy: -1181.769305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.769305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1184.502111 (E_RNA)
where:
Base-Base interactions energy: -827.317
where: short stacking energy: -339.556
Base-Backbone interact. energy: -0.645
local terms energy: -356.540317
where:
bonds (distance) C4'-P energy: -64.825
bonds (distance) P-C4' energy: -68.420
flat angles C4'-P-C4' energy: -73.164
flat angles P-C4'-P energy: -60.580
tors. eta vs tors. theta energy: -89.552
Dist. restrs. and SS energy: 2.733 (S_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: 439
Temperature: 1.028571
Total energy: -1135.923520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.923520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.489521 (E_RNA)
where:
Base-Base interactions energy: -800.033
where: short stacking energy: -339.348
Base-Backbone interact. energy: -2.066
local terms energy: -335.389562
where:
bonds (distance) C4'-P energy: -51.627
bonds (distance) P-C4' energy: -58.535
flat angles C4'-P-C4' energy: -77.339
flat angles P-C4'-P energy: -57.218
tors. eta vs tors. theta energy: -90.671
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: 4, replica: 4
=====================================
Write number: 439
Temperature: 1.092857
Total energy: -1095.681231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.681231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.075080 (E_RNA)
where:
Base-Base interactions energy: -794.065
where: short stacking energy: -322.991
Base-Backbone interact. energy: -1.449
local terms energy: -301.561881
where:
bonds (distance) C4'-P energy: -53.707
bonds (distance) P-C4' energy: -58.427
flat angles C4'-P-C4' energy: -65.916
flat angles P-C4'-P energy: -42.875
tors. eta vs tors. theta energy: -80.637
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 439
Temperature: 1.157143
Total energy: -1085.798909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.798909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1087.493701 (E_RNA)
where:
Base-Base interactions energy: -768.914
where: short stacking energy: -301.801
Base-Backbone interact. energy: 1.459
local terms energy: -320.038268
where:
bonds (distance) C4'-P energy: -72.931
bonds (distance) P-C4' energy: -61.704
flat angles C4'-P-C4' energy: -56.583
flat angles P-C4'-P energy: -46.189
tors. eta vs tors. theta energy: -82.631
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: 3
=====================================
Write number: 439
Temperature: 1.221429
Total energy: -1047.599841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.599841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.360154 (E_RNA)
where:
Base-Base interactions energy: -729.340
where: short stacking energy: -293.812
Base-Backbone interact. energy: -1.622
local terms energy: -318.397848
where:
bonds (distance) C4'-P energy: -48.937
bonds (distance) P-C4' energy: -67.128
flat angles C4'-P-C4' energy: -74.556
flat angles P-C4'-P energy: -43.106
tors. eta vs tors. theta energy: -84.671
Dist. restrs. and SS energy: 1.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 439
Temperature: 1.285714
Total energy: -976.478640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.478640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.952429 (E_RNA)
where:
Base-Base interactions energy: -719.005
where: short stacking energy: -285.475
Base-Backbone interact. energy: 1.240
local terms energy: -261.187881
where:
bonds (distance) C4'-P energy: -46.841
bonds (distance) P-C4' energy: -46.105
flat angles C4'-P-C4' energy: -56.448
flat angles P-C4'-P energy: -44.745
tors. eta vs tors. theta energy: -67.049
Dist. restrs. and SS energy: 2.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -829.365412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -829.365412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -835.275892 (E_RNA)
where:
Base-Base interactions energy: -591.580
where: short stacking energy: -223.565
Base-Backbone interact. energy: 6.170
local terms energy: -249.866396
where:
bonds (distance) C4'-P energy: -63.951
bonds (distance) P-C4' energy: -49.234
flat angles C4'-P-C4' energy: -43.550
flat angles P-C4'-P energy: -33.845
tors. eta vs tors. theta energy: -59.287
Dist. restrs. and SS energy: 5.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -1271.653908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.653908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.149128 (E_RNA)
where:
Base-Base interactions energy: -898.667
where: short stacking energy: -373.486
Base-Backbone interact. energy: -1.277
local terms energy: -373.205020
where:
bonds (distance) C4'-P energy: -63.146
bonds (distance) P-C4' energy: -72.203
flat angles C4'-P-C4' energy: -82.015
flat angles P-C4'-P energy: -49.847
tors. eta vs tors. theta energy: -105.993
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: 2, replica: 2
=====================================
Write number: 440
Temperature: 0.964286
Total energy: -1177.500573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1177.500573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1180.519273 (E_RNA)
where:
Base-Base interactions energy: -823.407
where: short stacking energy: -340.073
Base-Backbone interact. energy: -1.052
local terms energy: -356.059792
where:
bonds (distance) C4'-P energy: -67.769
bonds (distance) P-C4' energy: -79.138
flat angles C4'-P-C4' energy: -75.440
flat angles P-C4'-P energy: -49.343
tors. eta vs tors. theta energy: -84.370
Dist. restrs. and SS energy: 3.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 440
Temperature: 1.028571
Total energy: -1121.456473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.456473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1122.891707 (E_RNA)
where:
Base-Base interactions energy: -788.456
where: short stacking energy: -334.970
Base-Backbone interact. energy: -0.652
local terms energy: -333.783601
where:
bonds (distance) C4'-P energy: -52.068
bonds (distance) P-C4' energy: -71.003
flat angles C4'-P-C4' energy: -73.309
flat angles P-C4'-P energy: -48.728
tors. eta vs tors. theta energy: -88.676
Dist. restrs. and SS energy: 1.435 (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: 5
=====================================
Write number: 440
Temperature: 1.092857
Total energy: -1130.952786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.952786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1133.205290 (E_RNA)
where:
Base-Base interactions energy: -801.959
where: short stacking energy: -339.713
Base-Backbone interact. energy: 2.232
local terms energy: -333.477423
where:
bonds (distance) C4'-P energy: -72.696
bonds (distance) P-C4' energy: -52.037
flat angles C4'-P-C4' energy: -71.395
flat angles P-C4'-P energy: -46.660
tors. eta vs tors. theta energy: -90.690
Dist. restrs. and SS energy: 2.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 440
Temperature: 1.157143
Total energy: -1068.225778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.225778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1071.883589 (E_RNA)
where:
Base-Base interactions energy: -772.248
where: short stacking energy: -322.563
Base-Backbone interact. energy: -1.126
local terms energy: -298.508947
where:
bonds (distance) C4'-P energy: -40.938
bonds (distance) P-C4' energy: -58.727
flat angles C4'-P-C4' energy: -66.282
flat angles P-C4'-P energy: -42.294
tors. eta vs tors. theta energy: -90.267
Dist. restrs. and SS energy: 3.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 440
Temperature: 1.221429
Total energy: -1080.944191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.944191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.324340 (E_RNA)
where:
Base-Base interactions energy: -774.287
where: short stacking energy: -318.455
Base-Backbone interact. energy: 1.934
local terms energy: -309.971798
where:
bonds (distance) C4'-P energy: -57.237
bonds (distance) P-C4' energy: -70.445
flat angles C4'-P-C4' energy: -64.764
flat angles P-C4'-P energy: -36.931
tors. eta vs tors. theta energy: -80.595
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: 7, replica: 6
=====================================
Write number: 440
Temperature: 1.285714
Total energy: -973.473645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.473645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.190135 (E_RNA)
where:
Base-Base interactions energy: -722.079
where: short stacking energy: -279.704
Base-Backbone interact. energy: -1.085
local terms energy: -252.025541
where:
bonds (distance) C4'-P energy: -41.323
bonds (distance) P-C4' energy: -41.929
flat angles C4'-P-C4' energy: -56.620
flat angles P-C4'-P energy: -42.764
tors. eta vs tors. theta energy: -69.390
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: 8, replica: 8
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -867.193208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -867.193208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -872.783353 (E_RNA)
where:
Base-Base interactions energy: -620.628
where: short stacking energy: -243.551
Base-Backbone interact. energy: -1.595
local terms energy: -250.560683
where:
bonds (distance) C4'-P energy: -58.016
bonds (distance) P-C4' energy: -45.828
flat angles C4'-P-C4' energy: -45.890
flat angles P-C4'-P energy: -41.178
tors. eta vs tors. theta energy: -59.648
Dist. restrs. and SS energy: 5.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -1256.011927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.011927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.379355 (E_RNA)
where:
Base-Base interactions energy: -891.543
where: short stacking energy: -387.601
Base-Backbone interact. energy: -0.249
local terms energy: -366.587872
where:
bonds (distance) C4'-P energy: -62.059
bonds (distance) P-C4' energy: -67.943
flat angles C4'-P-C4' energy: -79.718
flat angles P-C4'-P energy: -46.306
tors. eta vs tors. theta energy: -110.561
Dist. restrs. and SS energy: 2.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 441
Temperature: 0.964286
Total energy: -1169.400880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1169.400880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.620092 (E_RNA)
where:
Base-Base interactions energy: -827.276
where: short stacking energy: -349.755
Base-Backbone interact. energy: -0.622
local terms energy: -342.722033
where:
bonds (distance) C4'-P energy: -67.631
bonds (distance) P-C4' energy: -63.301
flat angles C4'-P-C4' energy: -74.750
flat angles P-C4'-P energy: -47.575
tors. eta vs tors. theta energy: -89.465
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: 3, replica: 2
=====================================
Write number: 441
Temperature: 1.028571
Total energy: -1125.456912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1125.456912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.505901 (E_RNA)
where:
Base-Base interactions energy: -795.008
where: short stacking energy: -325.668
Base-Backbone interact. energy: 0.042
local terms energy: -333.539580
where:
bonds (distance) C4'-P energy: -57.813
bonds (distance) P-C4' energy: -60.883
flat angles C4'-P-C4' energy: -70.097
flat angles P-C4'-P energy: -56.596
tors. eta vs tors. theta energy: -88.150
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: 4, replica: 5
=====================================
Write number: 441
Temperature: 1.092857
Total energy: -1114.393082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.393082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.183315 (E_RNA)
where:
Base-Base interactions energy: -783.693
where: short stacking energy: -326.639
Base-Backbone interact. energy: -1.185
local terms energy: -331.305197
where:
bonds (distance) C4'-P energy: -59.337
bonds (distance) P-C4' energy: -64.095
flat angles C4'-P-C4' energy: -75.913
flat angles P-C4'-P energy: -46.460
tors. eta vs tors. theta energy: -85.500
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: 5, replica: 1
=====================================
Write number: 441
Temperature: 1.157143
Total energy: -1047.143843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1047.143843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.864593 (E_RNA)
where:
Base-Base interactions energy: -728.159
where: short stacking energy: -302.617
Base-Backbone interact. energy: -1.176
local terms energy: -320.529845
where:
bonds (distance) C4'-P energy: -55.409
bonds (distance) P-C4' energy: -61.112
flat angles C4'-P-C4' energy: -69.294
flat angles P-C4'-P energy: -42.931
tors. eta vs tors. theta energy: -91.785
Dist. restrs. and SS energy: 2.721 (S_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: 441
Temperature: 1.221429
Total energy: -1044.685825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1044.685825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.048391 (E_RNA)
where:
Base-Base interactions energy: -736.347
where: short stacking energy: -290.995
Base-Backbone interact. energy: -0.952
local terms energy: -308.749151
where:
bonds (distance) C4'-P energy: -59.342
bonds (distance) P-C4' energy: -61.518
flat angles C4'-P-C4' energy: -65.488
flat angles P-C4'-P energy: -43.631
tors. eta vs tors. theta energy: -78.770
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: 7, replica: 6
=====================================
Write number: 441
Temperature: 1.285714
Total energy: -961.697132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -961.697132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -963.138067 (E_RNA)
where:
Base-Base interactions energy: -685.764
where: short stacking energy: -258.792
Base-Backbone interact. energy: 0.892
local terms energy: -278.266105
where:
bonds (distance) C4'-P energy: -63.389
bonds (distance) P-C4' energy: -56.977
flat angles C4'-P-C4' energy: -53.924
flat angles P-C4'-P energy: -44.300
tors. eta vs tors. theta energy: -59.677
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -864.851946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -864.851946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -876.308829 (E_RNA)
where:
Base-Base interactions energy: -613.043
where: short stacking energy: -238.571
Base-Backbone interact. energy: -2.134
local terms energy: -261.132461
where:
bonds (distance) C4'-P energy: -51.909
bonds (distance) P-C4' energy: -51.061
flat angles C4'-P-C4' energy: -63.826
flat angles P-C4'-P energy: -31.241
tors. eta vs tors. theta energy: -63.096
Dist. restrs. and SS energy: 11.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -1249.241590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.241590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1251.044378 (E_RNA)
where:
Base-Base interactions energy: -893.970
where: short stacking energy: -372.822
Base-Backbone interact. energy: -1.864
local terms energy: -355.485970
where:
bonds (distance) C4'-P energy: -50.075
bonds (distance) P-C4' energy: -70.928
flat angles C4'-P-C4' energy: -76.395
flat angles P-C4'-P energy: -50.285
tors. eta vs tors. theta energy: -107.802
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 442
Temperature: 0.964286
Total energy: -1163.885733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1163.885733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1165.745038 (E_RNA)
where:
Base-Base interactions energy: -809.767
where: short stacking energy: -343.316
Base-Backbone interact. energy: 3.385
local terms energy: -359.363210
where:
bonds (distance) C4'-P energy: -63.582
bonds (distance) P-C4' energy: -71.444
flat angles C4'-P-C4' energy: -75.632
flat angles P-C4'-P energy: -55.079
tors. eta vs tors. theta energy: -93.627
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: 3, replica: 2
=====================================
Write number: 442
Temperature: 1.028571
Total energy: -1140.726426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1140.726426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1142.488089 (E_RNA)
where:
Base-Base interactions energy: -825.904
where: short stacking energy: -336.647
Base-Backbone interact. energy: -2.680
local terms energy: -313.903491
where:
bonds (distance) C4'-P energy: -56.922
bonds (distance) P-C4' energy: -59.063
flat angles C4'-P-C4' energy: -68.000
flat angles P-C4'-P energy: -46.802
tors. eta vs tors. theta energy: -83.116
Dist. restrs. and SS energy: 1.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 442
Temperature: 1.092857
Total energy: -1107.270265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.270265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.069324 (E_RNA)
where:
Base-Base interactions energy: -782.802
where: short stacking energy: -322.989
Base-Backbone interact. energy: -1.607
local terms energy: -323.659958
where:
bonds (distance) C4'-P energy: -62.674
bonds (distance) P-C4' energy: -61.077
flat angles C4'-P-C4' energy: -65.505
flat angles P-C4'-P energy: -46.747
tors. eta vs tors. theta energy: -87.657
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: 3
=====================================
Write number: 442
Temperature: 1.157143
Total energy: -1095.759533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.759533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.918874 (E_RNA)
where:
Base-Base interactions energy: -776.984
where: short stacking energy: -320.141
Base-Backbone interact. energy: -1.207
local terms energy: -319.728174
where:
bonds (distance) C4'-P energy: -49.714
bonds (distance) P-C4' energy: -59.652
flat angles C4'-P-C4' energy: -67.961
flat angles P-C4'-P energy: -53.855
tors. eta vs tors. theta energy: -88.545
Dist. restrs. and SS energy: 2.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 442
Temperature: 1.221429
Total energy: -1059.367133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1059.367133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.796188 (E_RNA)
where:
Base-Base interactions energy: -741.048
where: short stacking energy: -313.624
Base-Backbone interact. energy: 2.760
local terms energy: -323.507583
where:
bonds (distance) C4'-P energy: -61.401
bonds (distance) P-C4' energy: -57.176
flat angles C4'-P-C4' energy: -72.748
flat angles P-C4'-P energy: -46.343
tors. eta vs tors. theta energy: -85.839
Dist. restrs. and SS energy: 2.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 442
Temperature: 1.285714
Total energy: -936.864535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.864535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -938.019619 (E_RNA)
where:
Base-Base interactions energy: -693.879
where: short stacking energy: -270.572
Base-Backbone interact. energy: -1.167
local terms energy: -242.973646
where:
bonds (distance) C4'-P energy: -48.389
bonds (distance) P-C4' energy: -42.185
flat angles C4'-P-C4' energy: -54.285
flat angles P-C4'-P energy: -27.280
tors. eta vs tors. theta energy: -70.834
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: 8, replica: 8
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -824.012707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -824.012707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -838.048600 (E_RNA)
where:
Base-Base interactions energy: -569.276
where: short stacking energy: -215.617
Base-Backbone interact. energy: -0.904
local terms energy: -267.868685
where:
bonds (distance) C4'-P energy: -60.351
bonds (distance) P-C4' energy: -49.623
flat angles C4'-P-C4' energy: -62.714
flat angles P-C4'-P energy: -41.708
tors. eta vs tors. theta energy: -53.473
Dist. restrs. and SS energy: 14.036 (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: 7
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -1233.156353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.156353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.169558 (E_RNA)
where:
Base-Base interactions energy: -873.528
where: short stacking energy: -363.590
Base-Backbone interact. energy: -0.500
local terms energy: -360.141430
where:
bonds (distance) C4'-P energy: -59.561
bonds (distance) P-C4' energy: -74.186
flat angles C4'-P-C4' energy: -76.623
flat angles P-C4'-P energy: -50.963
tors. eta vs tors. theta energy: -98.809
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: 2, replica: 2
=====================================
Write number: 443
Temperature: 0.964286
Total energy: -1181.853401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.853401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.350597 (E_RNA)
where:
Base-Base interactions energy: -834.808
where: short stacking energy: -322.186
Base-Backbone interact. energy: -1.751
local terms energy: -346.792194
where:
bonds (distance) C4'-P energy: -58.349
bonds (distance) P-C4' energy: -69.940
flat angles C4'-P-C4' energy: -68.826
flat angles P-C4'-P energy: -52.386
tors. eta vs tors. theta energy: -97.291
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: 3, replica: 4
=====================================
Write number: 443
Temperature: 1.028571
Total energy: -1124.151338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.151338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.247233 (E_RNA)
where:
Base-Base interactions energy: -786.879
where: short stacking energy: -312.114
Base-Backbone interact. energy: 1.327
local terms energy: -340.695627
where:
bonds (distance) C4'-P energy: -52.977
bonds (distance) P-C4' energy: -78.045
flat angles C4'-P-C4' energy: -73.006
flat angles P-C4'-P energy: -51.292
tors. eta vs tors. theta energy: -85.377
Dist. restrs. and SS energy: 2.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 443
Temperature: 1.092857
Total energy: -1130.237610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.237610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.469101 (E_RNA)
where:
Base-Base interactions energy: -798.004
where: short stacking energy: -344.870
Base-Backbone interact. energy: 0.429
local terms energy: -333.894484
where:
bonds (distance) C4'-P energy: -64.161
bonds (distance) P-C4' energy: -61.143
flat angles C4'-P-C4' energy: -69.861
flat angles P-C4'-P energy: -49.115
tors. eta vs tors. theta energy: -89.615
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: 5, replica: 3
=====================================
Write number: 443
Temperature: 1.157143
Total energy: -1117.942882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.942882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.501915 (E_RNA)
where:
Base-Base interactions energy: -781.801
where: short stacking energy: -330.011
Base-Backbone interact. energy: -0.954
local terms energy: -336.746807
where:
bonds (distance) C4'-P energy: -59.972
bonds (distance) P-C4' energy: -61.899
flat angles C4'-P-C4' energy: -71.702
flat angles P-C4'-P energy: -50.757
tors. eta vs tors. theta energy: -92.416
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: 1
=====================================
Write number: 443
Temperature: 1.221429
Total energy: -1072.594753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.594753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.657085 (E_RNA)
where:
Base-Base interactions energy: -752.705
where: short stacking energy: -309.645
Base-Backbone interact. energy: 3.953
local terms energy: -325.905194
where:
bonds (distance) C4'-P energy: -50.078
bonds (distance) P-C4' energy: -65.416
flat angles C4'-P-C4' energy: -69.942
flat angles P-C4'-P energy: -55.544
tors. eta vs tors. theta energy: -84.925
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: 7, replica: 6
=====================================
Write number: 443
Temperature: 1.285714
Total energy: -954.245312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.245312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.408673 (E_RNA)
where:
Base-Base interactions energy: -697.254
where: short stacking energy: -272.399
Base-Backbone interact. energy: -2.464
local terms energy: -256.691015
where:
bonds (distance) C4'-P energy: -51.875
bonds (distance) P-C4' energy: -45.332
flat angles C4'-P-C4' energy: -47.557
flat angles P-C4'-P energy: -41.313
tors. eta vs tors. theta energy: -70.614
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: 8
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -811.365266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -811.365266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -822.367081 (E_RNA)
where:
Base-Base interactions energy: -598.296
where: short stacking energy: -246.714
Base-Backbone interact. energy: 2.386
local terms energy: -226.457590
where:
bonds (distance) C4'-P energy: -44.271
bonds (distance) P-C4' energy: -51.725
flat angles C4'-P-C4' energy: -45.130
flat angles P-C4'-P energy: -28.636
tors. eta vs tors. theta energy: -56.695
Dist. restrs. and SS energy: 11.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -1271.698465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.698465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.299624 (E_RNA)
where:
Base-Base interactions energy: -896.495
where: short stacking energy: -387.559
Base-Backbone interact. energy: -0.267
local terms energy: -376.536865
where:
bonds (distance) C4'-P energy: -63.255
bonds (distance) P-C4' energy: -73.274
flat angles C4'-P-C4' energy: -76.622
flat angles P-C4'-P energy: -54.880
tors. eta vs tors. theta energy: -108.506
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: 2
=====================================
Write number: 444
Temperature: 0.964286
Total energy: -1202.136633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1202.136633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.484363 (E_RNA)
where:
Base-Base interactions energy: -845.037
where: short stacking energy: -358.211
Base-Backbone interact. energy: -1.386
local terms energy: -359.061187
where:
bonds (distance) C4'-P energy: -60.000
bonds (distance) P-C4' energy: -69.060
flat angles C4'-P-C4' energy: -74.781
flat angles P-C4'-P energy: -56.427
tors. eta vs tors. theta energy: -98.794
Dist. restrs. and SS energy: 3.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 444
Temperature: 1.028571
Total energy: -1150.665363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.665363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.296932 (E_RNA)
where:
Base-Base interactions energy: -809.580
where: short stacking energy: -344.860
Base-Backbone interact. energy: 4.158
local terms energy: -346.874680
where:
bonds (distance) C4'-P energy: -59.956
bonds (distance) P-C4' energy: -65.598
flat angles C4'-P-C4' energy: -81.082
flat angles P-C4'-P energy: -54.104
tors. eta vs tors. theta energy: -86.135
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: 4, replica: 5
=====================================
Write number: 444
Temperature: 1.092857
Total energy: -1129.569584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1129.569584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.594895 (E_RNA)
where:
Base-Base interactions energy: -800.842
where: short stacking energy: -332.197
Base-Backbone interact. energy: -0.185
local terms energy: -330.567442
where:
bonds (distance) C4'-P energy: -63.079
bonds (distance) P-C4' energy: -64.874
flat angles C4'-P-C4' energy: -72.854
flat angles P-C4'-P energy: -36.939
tors. eta vs tors. theta energy: -92.823
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 444
Temperature: 1.157143
Total energy: -1085.054454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.054454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.859164 (E_RNA)
where:
Base-Base interactions energy: -767.398
where: short stacking energy: -325.600
Base-Backbone interact. energy: 5.651
local terms energy: -327.112451
where:
bonds (distance) C4'-P energy: -55.967
bonds (distance) P-C4' energy: -66.438
flat angles C4'-P-C4' energy: -70.085
flat angles P-C4'-P energy: -44.990
tors. eta vs tors. theta energy: -89.633
Dist. restrs. and SS energy: 3.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 444
Temperature: 1.221429
Total energy: -1013.907487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.907487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1016.039868 (E_RNA)
where:
Base-Base interactions energy: -728.166
where: short stacking energy: -297.826
Base-Backbone interact. energy: -0.604
local terms energy: -287.269902
where:
bonds (distance) C4'-P energy: -46.992
bonds (distance) P-C4' energy: -58.022
flat angles C4'-P-C4' energy: -67.778
flat angles P-C4'-P energy: -31.857
tors. eta vs tors. theta energy: -82.622
Dist. restrs. and SS energy: 2.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 444
Temperature: 1.285714
Total energy: -977.425460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.425460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -979.289158 (E_RNA)
where:
Base-Base interactions energy: -697.907
where: short stacking energy: -283.470
Base-Backbone interact. energy: -1.022
local terms energy: -280.359952
where:
bonds (distance) C4'-P energy: -47.479
bonds (distance) P-C4' energy: -56.232
flat angles C4'-P-C4' energy: -57.453
flat angles P-C4'-P energy: -44.668
tors. eta vs tors. theta energy: -74.528
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: 8
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -812.087243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -812.087243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.685448 (E_RNA)
where:
Base-Base interactions energy: -578.706
where: short stacking energy: -223.641
Base-Backbone interact. energy: -1.434
local terms energy: -249.545643
where:
bonds (distance) C4'-P energy: -31.411
bonds (distance) P-C4' energy: -45.130
flat angles C4'-P-C4' energy: -60.257
flat angles P-C4'-P energy: -42.388
tors. eta vs tors. theta energy: -70.359
Dist. restrs. and SS energy: 17.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -1267.120489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1267.120489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.792649 (E_RNA)
where:
Base-Base interactions energy: -873.479
where: short stacking energy: -357.872
Base-Backbone interact. energy: 1.251
local terms energy: -396.565331
where:
bonds (distance) C4'-P energy: -67.098
bonds (distance) P-C4' energy: -76.203
flat angles C4'-P-C4' energy: -84.598
flat angles P-C4'-P energy: -57.826
tors. eta vs tors. theta energy: -110.841
Dist. restrs. and SS energy: 1.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 445
Temperature: 0.964286
Total energy: -1208.479181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1208.479181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1210.681861 (E_RNA)
where:
Base-Base interactions energy: -843.929
where: short stacking energy: -348.965
Base-Backbone interact. energy: -0.188
local terms energy: -366.564981
where:
bonds (distance) C4'-P energy: -66.839
bonds (distance) P-C4' energy: -62.557
flat angles C4'-P-C4' energy: -72.760
flat angles P-C4'-P energy: -54.794
tors. eta vs tors. theta energy: -109.615
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: 3, replica: 4
=====================================
Write number: 445
Temperature: 1.028571
Total energy: -1139.429048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.429048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.785670 (E_RNA)
where:
Base-Base interactions energy: -781.240
where: short stacking energy: -331.405
Base-Backbone interact. energy: -0.492
local terms energy: -360.053120
where:
bonds (distance) C4'-P energy: -69.349
bonds (distance) P-C4' energy: -63.088
flat angles C4'-P-C4' energy: -82.959
flat angles P-C4'-P energy: -51.758
tors. eta vs tors. theta energy: -92.900
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 445
Temperature: 1.092857
Total energy: -1133.710750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.710750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.123585 (E_RNA)
where:
Base-Base interactions energy: -806.651
where: short stacking energy: -327.321
Base-Backbone interact. energy: -0.967
local terms energy: -327.506088
where:
bonds (distance) C4'-P energy: -49.767
bonds (distance) P-C4' energy: -68.149
flat angles C4'-P-C4' energy: -74.910
flat angles P-C4'-P energy: -44.074
tors. eta vs tors. theta energy: -90.606
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: 5, replica: 3
=====================================
Write number: 445
Temperature: 1.157143
Total energy: -1102.691583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.691583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.521696 (E_RNA)
where:
Base-Base interactions energy: -777.272
where: short stacking energy: -327.991
Base-Backbone interact. energy: -1.542
local terms energy: -327.817214
where:
bonds (distance) C4'-P energy: -63.992
bonds (distance) P-C4' energy: -56.055
flat angles C4'-P-C4' energy: -76.032
flat angles P-C4'-P energy: -40.182
tors. eta vs tors. theta energy: -91.556
Dist. restrs. and SS energy: 2.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 445
Temperature: 1.221429
Total energy: -1035.302531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1035.302531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1038.605702 (E_RNA)
where:
Base-Base interactions energy: -719.125
where: short stacking energy: -294.878
Base-Backbone interact. energy: -0.988
local terms energy: -318.493371
where:
bonds (distance) C4'-P energy: -61.366
bonds (distance) P-C4' energy: -62.179
flat angles C4'-P-C4' energy: -60.113
flat angles P-C4'-P energy: -51.510
tors. eta vs tors. theta energy: -83.326
Dist. restrs. and SS energy: 3.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 445
Temperature: 1.285714
Total energy: -989.939189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -989.939189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.807481 (E_RNA)
where:
Base-Base interactions energy: -709.026
where: short stacking energy: -283.898
Base-Backbone interact. energy: 1.657
local terms energy: -284.438558
where:
bonds (distance) C4'-P energy: -47.915
bonds (distance) P-C4' energy: -56.235
flat angles C4'-P-C4' energy: -54.196
flat angles P-C4'-P energy: -46.850
tors. eta vs tors. theta energy: -79.244
Dist. restrs. and SS energy: 1.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -810.386888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -810.386888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.860610 (E_RNA)
where:
Base-Base interactions energy: -595.941
where: short stacking energy: -223.581
Base-Backbone interact. energy: 0.286
local terms energy: -231.206030
where:
bonds (distance) C4'-P energy: -43.619
bonds (distance) P-C4' energy: -47.118
flat angles C4'-P-C4' energy: -46.134
flat angles P-C4'-P energy: -33.527
tors. eta vs tors. theta energy: -60.807
Dist. restrs. and SS energy: 16.474 (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: 2
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -1222.942674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1222.942674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1224.243878 (E_RNA)
where:
Base-Base interactions energy: -867.449
where: short stacking energy: -358.364
Base-Backbone interact. energy: -1.661
local terms energy: -355.133360
where:
bonds (distance) C4'-P energy: -62.362
bonds (distance) P-C4' energy: -64.661
flat angles C4'-P-C4' energy: -71.442
flat angles P-C4'-P energy: -48.831
tors. eta vs tors. theta energy: -107.837
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: 2, replica: 7
=====================================
Write number: 446
Temperature: 0.964286
Total energy: -1230.048983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.048983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.678486 (E_RNA)
where:
Base-Base interactions energy: -866.890
where: short stacking energy: -369.387
Base-Backbone interact. energy: -1.604
local terms energy: -364.184883
where:
bonds (distance) C4'-P energy: -68.069
bonds (distance) P-C4' energy: -66.500
flat angles C4'-P-C4' energy: -69.286
flat angles P-C4'-P energy: -52.338
tors. eta vs tors. theta energy: -107.992
Dist. restrs. and SS energy: 2.630 (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: 4
=====================================
Write number: 446
Temperature: 1.028571
Total energy: -1154.410621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.410621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.062521 (E_RNA)
where:
Base-Base interactions energy: -813.118
where: short stacking energy: -320.921
Base-Backbone interact. energy: 1.096
local terms energy: -345.039801
where:
bonds (distance) C4'-P energy: -61.190
bonds (distance) P-C4' energy: -68.983
flat angles C4'-P-C4' energy: -70.385
flat angles P-C4'-P energy: -57.433
tors. eta vs tors. theta energy: -87.049
Dist. restrs. and SS energy: 2.652 (S_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: 446
Temperature: 1.092857
Total energy: -1160.118499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1160.118499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.639170 (E_RNA)
where:
Base-Base interactions energy: -806.114
where: short stacking energy: -338.549
Base-Backbone interact. energy: -0.660
local terms energy: -354.865192
where:
bonds (distance) C4'-P energy: -64.915
bonds (distance) P-C4' energy: -67.660
flat angles C4'-P-C4' energy: -65.140
flat angles P-C4'-P energy: -53.323
tors. eta vs tors. theta energy: -103.827
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: 5, replica: 3
=====================================
Write number: 446
Temperature: 1.157143
Total energy: -1114.321480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.321480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1116.435485 (E_RNA)
where:
Base-Base interactions energy: -774.620
where: short stacking energy: -315.936
Base-Backbone interact. energy: -3.479
local terms energy: -338.336168
where:
bonds (distance) C4'-P energy: -61.952
bonds (distance) P-C4' energy: -57.818
flat angles C4'-P-C4' energy: -75.404
flat angles P-C4'-P energy: -53.765
tors. eta vs tors. theta energy: -89.396
Dist. restrs. and SS energy: 2.114 (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: 446
Temperature: 1.221429
Total energy: -1049.294111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.294111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.011815 (E_RNA)
where:
Base-Base interactions energy: -736.161
where: short stacking energy: -312.192
Base-Backbone interact. energy: -0.430
local terms energy: -316.420795
where:
bonds (distance) C4'-P energy: -38.839
bonds (distance) P-C4' energy: -69.788
flat angles C4'-P-C4' energy: -67.321
flat angles P-C4'-P energy: -46.352
tors. eta vs tors. theta energy: -94.121
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: 7, replica: 6
=====================================
Write number: 446
Temperature: 1.285714
Total energy: -967.935067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.935067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.296159 (E_RNA)
where:
Base-Base interactions energy: -685.789
where: short stacking energy: -272.315
Base-Backbone interact. energy: 1.955
local terms energy: -289.462544
where:
bonds (distance) C4'-P energy: -55.880
bonds (distance) P-C4' energy: -63.249
flat angles C4'-P-C4' energy: -59.354
flat angles P-C4'-P energy: -38.818
tors. eta vs tors. theta energy: -72.162
Dist. restrs. and SS energy: 5.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -782.195888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -782.195888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.192920 (E_RNA)
where:
Base-Base interactions energy: -547.793
where: short stacking energy: -228.768
Base-Backbone interact. energy: 0.981
local terms energy: -256.381478
where:
bonds (distance) C4'-P energy: -50.046
bonds (distance) P-C4' energy: -52.838
flat angles C4'-P-C4' energy: -48.176
flat angles P-C4'-P energy: -45.267
tors. eta vs tors. theta energy: -60.055
Dist. restrs. and SS energy: 20.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -1256.382845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.382845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.024340 (E_RNA)
where:
Base-Base interactions energy: -869.819
where: short stacking energy: -367.012
Base-Backbone interact. energy: -1.034
local terms energy: -387.171179
where:
bonds (distance) C4'-P energy: -72.396
bonds (distance) P-C4' energy: -66.899
flat angles C4'-P-C4' energy: -79.905
flat angles P-C4'-P energy: -63.179
tors. eta vs tors. theta energy: -104.792
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: 2, replica: 7
=====================================
Write number: 447
Temperature: 0.964286
Total energy: -1220.328754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.328754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.230724 (E_RNA)
where:
Base-Base interactions energy: -868.595
where: short stacking energy: -364.733
Base-Backbone interact. energy: -1.269
local terms energy: -352.367577
where:
bonds (distance) C4'-P energy: -55.547
bonds (distance) P-C4' energy: -71.372
flat angles C4'-P-C4' energy: -70.904
flat angles P-C4'-P energy: -47.711
tors. eta vs tors. theta energy: -106.833
Dist. restrs. and SS energy: 1.902 (S_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: 447
Temperature: 1.028571
Total energy: -1152.428143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.428143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.348953 (E_RNA)
where:
Base-Base interactions energy: -822.997
where: short stacking energy: -336.631
Base-Backbone interact. energy: -0.577
local terms energy: -330.775069
where:
bonds (distance) C4'-P energy: -53.873
bonds (distance) P-C4' energy: -67.256
flat angles C4'-P-C4' energy: -74.819
flat angles P-C4'-P energy: -48.995
tors. eta vs tors. theta energy: -85.832
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: 4, replica: 5
=====================================
Write number: 447
Temperature: 1.092857
Total energy: -1126.508880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.508880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.368640 (E_RNA)
where:
Base-Base interactions energy: -794.103
where: short stacking energy: -336.136
Base-Backbone interact. energy: -0.318
local terms energy: -333.947605
where:
bonds (distance) C4'-P energy: -55.069
bonds (distance) P-C4' energy: -63.160
flat angles C4'-P-C4' energy: -67.413
flat angles P-C4'-P energy: -52.502
tors. eta vs tors. theta energy: -95.804
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: 5, replica: 3
=====================================
Write number: 447
Temperature: 1.157143
Total energy: -1106.862078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.862078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.008877 (E_RNA)
where:
Base-Base interactions energy: -794.199
where: short stacking energy: -325.768
Base-Backbone interact. energy: -0.471
local terms energy: -313.338499
where:
bonds (distance) C4'-P energy: -52.723
bonds (distance) P-C4' energy: -54.284
flat angles C4'-P-C4' energy: -66.502
flat angles P-C4'-P energy: -46.356
tors. eta vs tors. theta energy: -93.474
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: 6, replica: 1
=====================================
Write number: 447
Temperature: 1.221429
Total energy: -1053.826354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.826354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.742148 (E_RNA)
where:
Base-Base interactions energy: -751.273
where: short stacking energy: -297.564
Base-Backbone interact. energy: -0.490
local terms energy: -309.979323
where:
bonds (distance) C4'-P energy: -49.486
bonds (distance) P-C4' energy: -61.155
flat angles C4'-P-C4' energy: -66.882
flat angles P-C4'-P energy: -37.297
tors. eta vs tors. theta energy: -95.160
Dist. restrs. and SS energy: 7.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 447
Temperature: 1.285714
Total energy: -936.275961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.275961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -943.604054 (E_RNA)
where:
Base-Base interactions energy: -670.639
where: short stacking energy: -269.569
Base-Backbone interact. energy: -1.076
local terms energy: -271.889288
where:
bonds (distance) C4'-P energy: -49.568
bonds (distance) P-C4' energy: -56.614
flat angles C4'-P-C4' energy: -55.939
flat angles P-C4'-P energy: -41.015
tors. eta vs tors. theta energy: -68.754
Dist. restrs. and SS energy: 7.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -768.963257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.963257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.169295 (E_RNA)
where:
Base-Base interactions energy: -544.145
where: short stacking energy: -236.233
Base-Backbone interact. energy: -1.592
local terms energy: -246.432767
where:
bonds (distance) C4'-P energy: -46.802
bonds (distance) P-C4' energy: -57.771
flat angles C4'-P-C4' energy: -57.282
flat angles P-C4'-P energy: -26.100
tors. eta vs tors. theta energy: -58.477
Dist. restrs. and SS energy: 23.206 (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: 2
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -1247.369852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.369852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.772657 (E_RNA)
where:
Base-Base interactions energy: -875.775
where: short stacking energy: -378.765
Base-Backbone interact. energy: -0.483
local terms energy: -372.514411
where:
bonds (distance) C4'-P energy: -63.995
bonds (distance) P-C4' energy: -67.582
flat angles C4'-P-C4' energy: -74.090
flat angles P-C4'-P energy: -55.804
tors. eta vs tors. theta energy: -111.043
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: 2, replica: 7
=====================================
Write number: 448
Temperature: 0.964286
Total energy: -1249.217782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1249.217782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1250.379420 (E_RNA)
where:
Base-Base interactions energy: -877.732
where: short stacking energy: -374.850
Base-Backbone interact. energy: -0.861
local terms energy: -371.787299
where:
bonds (distance) C4'-P energy: -70.544
bonds (distance) P-C4' energy: -65.757
flat angles C4'-P-C4' energy: -75.370
flat angles P-C4'-P energy: -51.957
tors. eta vs tors. theta energy: -108.159
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: 3, replica: 4
=====================================
Write number: 448
Temperature: 1.028571
Total energy: -1152.445577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1152.445577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1155.242495 (E_RNA)
where:
Base-Base interactions energy: -808.348
where: short stacking energy: -334.259
Base-Backbone interact. energy: -0.468
local terms energy: -346.426049
where:
bonds (distance) C4'-P energy: -69.106
bonds (distance) P-C4' energy: -70.352
flat angles C4'-P-C4' energy: -67.328
flat angles P-C4'-P energy: -49.732
tors. eta vs tors. theta energy: -89.909
Dist. restrs. and SS energy: 2.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 448
Temperature: 1.092857
Total energy: -1117.661857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.661857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1120.351410 (E_RNA)
where:
Base-Base interactions energy: -795.836
where: short stacking energy: -323.581
Base-Backbone interact. energy: -0.920
local terms energy: -323.595237
where:
bonds (distance) C4'-P energy: -64.113
bonds (distance) P-C4' energy: -58.007
flat angles C4'-P-C4' energy: -68.691
flat angles P-C4'-P energy: -44.613
tors. eta vs tors. theta energy: -88.171
Dist. restrs. and SS energy: 2.690 (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: 448
Temperature: 1.157143
Total energy: -1087.959543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.959543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.167871 (E_RNA)
where:
Base-Base interactions energy: -774.418
where: short stacking energy: -311.567
Base-Backbone interact. energy: -1.228
local terms energy: -318.522410
where:
bonds (distance) C4'-P energy: -58.402
bonds (distance) P-C4' energy: -61.285
flat angles C4'-P-C4' energy: -64.733
flat angles P-C4'-P energy: -42.748
tors. eta vs tors. theta energy: -91.354
Dist. restrs. and SS energy: 6.208 (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: 3
=====================================
Write number: 448
Temperature: 1.221429
Total energy: -1057.736102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.736102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1059.513011 (E_RNA)
where:
Base-Base interactions energy: -740.614
where: short stacking energy: -297.815
Base-Backbone interact. energy: -1.383
local terms energy: -317.515895
where:
bonds (distance) C4'-P energy: -62.861
bonds (distance) P-C4' energy: -53.999
flat angles C4'-P-C4' energy: -69.851
flat angles P-C4'-P energy: -46.517
tors. eta vs tors. theta energy: -84.287
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: 7, replica: 6
=====================================
Write number: 448
Temperature: 1.285714
Total energy: -976.058634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.058634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.462158 (E_RNA)
where:
Base-Base interactions energy: -703.397
where: short stacking energy: -282.896
Base-Backbone interact. energy: -1.218
local terms energy: -273.846926
where:
bonds (distance) C4'-P energy: -63.306
bonds (distance) P-C4' energy: -41.171
flat angles C4'-P-C4' energy: -62.134
flat angles P-C4'-P energy: -42.881
tors. eta vs tors. theta energy: -64.355
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: 8
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -807.560915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -807.560915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -824.196517 (E_RNA)
where:
Base-Base interactions energy: -559.204
where: short stacking energy: -223.753
Base-Backbone interact. energy: -0.563
local terms energy: -264.429769
where:
bonds (distance) C4'-P energy: -59.468
bonds (distance) P-C4' energy: -45.936
flat angles C4'-P-C4' energy: -59.144
flat angles P-C4'-P energy: -39.812
tors. eta vs tors. theta energy: -60.070
Dist. restrs. and SS energy: 16.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -1240.416038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.416038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.086275 (E_RNA)
where:
Base-Base interactions energy: -870.391
where: short stacking energy: -367.201
Base-Backbone interact. energy: -0.790
local terms energy: -370.904699
where:
bonds (distance) C4'-P energy: -63.685
bonds (distance) P-C4' energy: -73.637
flat angles C4'-P-C4' energy: -81.251
flat angles P-C4'-P energy: -45.698
tors. eta vs tors. theta energy: -106.634
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: 2, replica: 7
=====================================
Write number: 449
Temperature: 0.964286
Total energy: -1230.454799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1230.454799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.975112 (E_RNA)
where:
Base-Base interactions energy: -877.227
where: short stacking energy: -360.341
Base-Backbone interact. energy: -0.615
local terms energy: -354.133931
where:
bonds (distance) C4'-P energy: -55.478
bonds (distance) P-C4' energy: -72.487
flat angles C4'-P-C4' energy: -67.061
flat angles P-C4'-P energy: -56.743
tors. eta vs tors. theta energy: -102.365
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: 3, replica: 4
=====================================
Write number: 449
Temperature: 1.028571
Total energy: -1180.625725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1180.625725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1182.041976 (E_RNA)
where:
Base-Base interactions energy: -835.081
where: short stacking energy: -350.747
Base-Backbone interact. energy: 0.517
local terms energy: -347.478653
where:
bonds (distance) C4'-P energy: -60.909
bonds (distance) P-C4' energy: -70.909
flat angles C4'-P-C4' energy: -75.369
flat angles P-C4'-P energy: -50.677
tors. eta vs tors. theta energy: -89.614
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: 4, replica: 5
=====================================
Write number: 449
Temperature: 1.092857
Total energy: -1145.585082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.585082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.004266 (E_RNA)
where:
Base-Base interactions energy: -804.198
where: short stacking energy: -344.408
Base-Backbone interact. energy: -1.344
local terms energy: -342.461514
where:
bonds (distance) C4'-P energy: -58.254
bonds (distance) P-C4' energy: -65.522
flat angles C4'-P-C4' energy: -73.311
flat angles P-C4'-P energy: -49.185
tors. eta vs tors. theta energy: -96.189
Dist. restrs. and SS energy: 2.419 (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: 449
Temperature: 1.157143
Total energy: -1085.802394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1085.802394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.776150 (E_RNA)
where:
Base-Base interactions energy: -777.838
where: short stacking energy: -324.689
Base-Backbone interact. energy: -0.428
local terms energy: -314.510559
where:
bonds (distance) C4'-P energy: -53.441
bonds (distance) P-C4' energy: -58.420
flat angles C4'-P-C4' energy: -68.903
flat angles P-C4'-P energy: -49.850
tors. eta vs tors. theta energy: -83.897
Dist. restrs. and SS energy: 6.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 449
Temperature: 1.221429
Total energy: -1076.998206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.998206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.356954 (E_RNA)
where:
Base-Base interactions energy: -767.664
where: short stacking energy: -310.850
Base-Backbone interact. energy: -1.176
local terms energy: -310.516374
where:
bonds (distance) C4'-P energy: -48.368
bonds (distance) P-C4' energy: -57.879
flat angles C4'-P-C4' energy: -66.024
flat angles P-C4'-P energy: -48.443
tors. eta vs tors. theta energy: -89.803
Dist. restrs. and SS energy: 2.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 449
Temperature: 1.285714
Total energy: -968.894227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.894227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -973.490803 (E_RNA)
where:
Base-Base interactions energy: -692.322
where: short stacking energy: -273.059
Base-Backbone interact. energy: 1.902
local terms energy: -283.070581
where:
bonds (distance) C4'-P energy: -58.581
bonds (distance) P-C4' energy: -47.974
flat angles C4'-P-C4' energy: -73.218
flat angles P-C4'-P energy: -32.860
tors. eta vs tors. theta energy: -70.438
Dist. restrs. and SS energy: 4.597 (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: 8
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -774.723342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -774.723342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -787.879310 (E_RNA)
where:
Base-Base interactions energy: -558.064
where: short stacking energy: -227.732
Base-Backbone interact. energy: 0.301
local terms energy: -230.116424
where:
bonds (distance) C4'-P energy: -52.750
bonds (distance) P-C4' energy: -44.171
flat angles C4'-P-C4' energy: -58.560
flat angles P-C4'-P energy: -25.177
tors. eta vs tors. theta energy: -49.458
Dist. restrs. and SS energy: 13.156 (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: 2
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -1254.259869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.259869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1255.351398 (E_RNA)
where:
Base-Base interactions energy: -889.181
where: short stacking energy: -376.542
Base-Backbone interact. energy: -1.999
local terms energy: -364.171866
where:
bonds (distance) C4'-P energy: -62.601
bonds (distance) P-C4' energy: -66.154
flat angles C4'-P-C4' energy: -75.232
flat angles P-C4'-P energy: -51.710
tors. eta vs tors. theta energy: -108.475
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: 2, replica: 7
=====================================
Write number: 450
Temperature: 0.964286
Total energy: -1210.098948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.098948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.100505 (E_RNA)
where:
Base-Base interactions energy: -864.601
where: short stacking energy: -364.913
Base-Backbone interact. energy: -1.123
local terms energy: -346.376149
where:
bonds (distance) C4'-P energy: -58.546
bonds (distance) P-C4' energy: -62.187
flat angles C4'-P-C4' energy: -76.771
flat angles P-C4'-P energy: -47.508
tors. eta vs tors. theta energy: -101.365
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: 3, replica: 5
=====================================
Write number: 450
Temperature: 1.028571
Total energy: -1185.649270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.649270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.145203 (E_RNA)
where:
Base-Base interactions energy: -853.501
where: short stacking energy: -370.741
Base-Backbone interact. energy: -0.680
local terms energy: -332.963754
where:
bonds (distance) C4'-P energy: -51.667
bonds (distance) P-C4' energy: -73.416
flat angles C4'-P-C4' energy: -69.806
flat angles P-C4'-P energy: -32.868
tors. eta vs tors. theta energy: -105.207
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: 4, replica: 4
=====================================
Write number: 450
Temperature: 1.092857
Total energy: -1126.583274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.583274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.340674 (E_RNA)
where:
Base-Base interactions energy: -812.152
where: short stacking energy: -340.421
Base-Backbone interact. energy: -3.683
local terms energy: -313.505344
where:
bonds (distance) C4'-P energy: -54.444
bonds (distance) P-C4' energy: -66.472
flat angles C4'-P-C4' energy: -57.638
flat angles P-C4'-P energy: -43.846
tors. eta vs tors. theta energy: -91.106
Dist. restrs. and SS energy: 2.757 (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: 3
=====================================
Write number: 450
Temperature: 1.157143
Total energy: -1073.064878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.064878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.551273 (E_RNA)
where:
Base-Base interactions energy: -752.310
where: short stacking energy: -307.824
Base-Backbone interact. energy: 0.017
local terms energy: -322.258133
where:
bonds (distance) C4'-P energy: -62.577
bonds (distance) P-C4' energy: -66.561
flat angles C4'-P-C4' energy: -72.788
flat angles P-C4'-P energy: -38.225
tors. eta vs tors. theta energy: -82.107
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: 450
Temperature: 1.221429
Total energy: -1036.420840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1036.420840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.888917 (E_RNA)
where:
Base-Base interactions energy: -747.045
where: short stacking energy: -303.007
Base-Backbone interact. energy: 0.682
local terms energy: -294.525699
where:
bonds (distance) C4'-P energy: -43.077
bonds (distance) P-C4' energy: -62.170
flat angles C4'-P-C4' energy: -63.690
flat angles P-C4'-P energy: -45.960
tors. eta vs tors. theta energy: -79.629
Dist. restrs. and SS energy: 4.468 (S_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: 450
Temperature: 1.285714
Total energy: -960.764300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.764300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -965.888047 (E_RNA)
where:
Base-Base interactions energy: -697.562
where: short stacking energy: -279.480
Base-Backbone interact. energy: -0.562
local terms energy: -267.764101
where:
bonds (distance) C4'-P energy: -44.562
bonds (distance) P-C4' energy: -58.540
flat angles C4'-P-C4' energy: -50.944
flat angles P-C4'-P energy: -44.677
tors. eta vs tors. theta energy: -69.040
Dist. restrs. and SS energy: 5.124 (S_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: 450
Temperature: 1.350000
Total energy: -764.225835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.225835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.399985 (E_RNA)
where:
Base-Base interactions energy: -554.179
where: short stacking energy: -214.519
Base-Backbone interact. energy: -1.911
local terms energy: -222.309525
where:
bonds (distance) C4'-P energy: -42.376
bonds (distance) P-C4' energy: -42.043
flat angles C4'-P-C4' energy: -45.171
flat angles P-C4'-P energy: -35.900
tors. eta vs tors. theta energy: -56.819
Dist. restrs. and SS energy: 14.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -1264.575513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.575513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.985718 (E_RNA)
where:
Base-Base interactions energy: -882.652
where: short stacking energy: -373.015
Base-Backbone interact. energy: 0.292
local terms energy: -383.625600
where:
bonds (distance) C4'-P energy: -67.168
bonds (distance) P-C4' energy: -76.797
flat angles C4'-P-C4' energy: -72.960
flat angles P-C4'-P energy: -57.320
tors. eta vs tors. theta energy: -109.380
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: 2, replica: 5
=====================================
Write number: 451
Temperature: 0.964286
Total energy: -1224.146615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.146615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1225.657389 (E_RNA)
where:
Base-Base interactions energy: -858.707
where: short stacking energy: -374.087
Base-Backbone interact. energy: -0.709
local terms energy: -366.241417
where:
bonds (distance) C4'-P energy: -65.515
bonds (distance) P-C4' energy: -69.336
flat angles C4'-P-C4' energy: -70.181
flat angles P-C4'-P energy: -54.527
tors. eta vs tors. theta energy: -106.682
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. 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: 1.028571
Total energy: -1215.446165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.446165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.881667 (E_RNA)
where:
Base-Base interactions energy: -874.746
where: short stacking energy: -356.455
Base-Backbone interact. energy: -0.963
local terms energy: -341.173093
where:
bonds (distance) C4'-P energy: -50.460
bonds (distance) P-C4' energy: -60.805
flat angles C4'-P-C4' energy: -79.690
flat angles P-C4'-P energy: -48.816
tors. eta vs tors. theta energy: -101.401
Dist. restrs. and SS energy: 1.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 451
Temperature: 1.092857
Total energy: -1107.250529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.250529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1109.328053 (E_RNA)
where:
Base-Base interactions energy: -792.898
where: short stacking energy: -328.887
Base-Backbone interact. energy: -0.943
local terms energy: -315.487082
where:
bonds (distance) C4'-P energy: -53.488
bonds (distance) P-C4' energy: -55.426
flat angles C4'-P-C4' energy: -62.425
flat angles P-C4'-P energy: -54.476
tors. eta vs tors. theta energy: -89.673
Dist. restrs. and SS energy: 2.078 (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: 4
=====================================
Write number: 451
Temperature: 1.157143
Total energy: -1097.447679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.447679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.628752 (E_RNA)
where:
Base-Base interactions energy: -795.142
where: short stacking energy: -319.534
Base-Backbone interact. energy: -0.591
local terms energy: -302.895613
where:
bonds (distance) C4'-P energy: -54.442
bonds (distance) P-C4' energy: -63.316
flat angles C4'-P-C4' energy: -60.942
flat angles P-C4'-P energy: -36.411
tors. eta vs tors. theta energy: -87.784
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: 6, replica: 6
=====================================
Write number: 451
Temperature: 1.221429
Total energy: -983.387044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -983.387044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.376852 (E_RNA)
where:
Base-Base interactions energy: -705.934
where: short stacking energy: -284.202
Base-Backbone interact. energy: -1.499
local terms energy: -279.943744
where:
bonds (distance) C4'-P energy: -46.182
bonds (distance) P-C4' energy: -58.549
flat angles C4'-P-C4' energy: -59.326
flat angles P-C4'-P energy: -46.576
tors. eta vs tors. theta energy: -69.311
Dist. restrs. and SS energy: 3.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 451
Temperature: 1.285714
Total energy: -1037.115589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.115589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.155085 (E_RNA)
where:
Base-Base interactions energy: -722.917
where: short stacking energy: -294.890
Base-Backbone interact. energy: 0.760
local terms energy: -317.998098
where:
bonds (distance) C4'-P energy: -57.227
bonds (distance) P-C4' energy: -57.140
flat angles C4'-P-C4' energy: -69.496
flat angles P-C4'-P energy: -42.133
tors. eta vs tors. theta energy: -92.002
Dist. restrs. and SS energy: 3.039 (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: 8
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -770.459695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.459695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.836422 (E_RNA)
where:
Base-Base interactions energy: -569.336
where: short stacking energy: -227.132
Base-Backbone interact. energy: 7.753
local terms energy: -230.252991
where:
bonds (distance) C4'-P energy: -47.932
bonds (distance) P-C4' energy: -46.156
flat angles C4'-P-C4' energy: -52.169
flat angles P-C4'-P energy: -30.746
tors. eta vs tors. theta energy: -53.250
Dist. restrs. and SS energy: 21.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -1256.361498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.361498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.243336 (E_RNA)
where:
Base-Base interactions energy: -886.841
where: short stacking energy: -381.627
Base-Backbone interact. energy: -2.416
local terms energy: -367.986881
where:
bonds (distance) C4'-P energy: -53.068
bonds (distance) P-C4' energy: -70.225
flat angles C4'-P-C4' energy: -80.661
flat angles P-C4'-P energy: -58.942
tors. eta vs tors. theta energy: -105.090
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: 5
=====================================
Write number: 452
Temperature: 0.964286
Total energy: -1197.875755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1197.875755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1200.271687 (E_RNA)
where:
Base-Base interactions energy: -814.809
where: short stacking energy: -353.034
Base-Backbone interact. energy: -1.689
local terms energy: -383.773688
where:
bonds (distance) C4'-P energy: -68.510
bonds (distance) P-C4' energy: -77.036
flat angles C4'-P-C4' energy: -80.069
flat angles P-C4'-P energy: -55.874
tors. eta vs tors. theta energy: -102.285
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: 3, replica: 7
=====================================
Write number: 452
Temperature: 1.028571
Total energy: -1227.980981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.980981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.761104 (E_RNA)
where:
Base-Base interactions energy: -874.062
where: short stacking energy: -361.387
Base-Backbone interact. energy: -2.095
local terms energy: -353.603394
where:
bonds (distance) C4'-P energy: -61.290
bonds (distance) P-C4' energy: -64.158
flat angles C4'-P-C4' energy: -76.191
flat angles P-C4'-P energy: -48.440
tors. eta vs tors. theta energy: -103.525
Dist. restrs. and SS energy: 1.780 (S_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: 1.092857
Total energy: -1119.676213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1119.676213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1121.390832 (E_RNA)
where:
Base-Base interactions energy: -797.147
where: short stacking energy: -335.758
Base-Backbone interact. energy: -0.461
local terms energy: -323.783333
where:
bonds (distance) C4'-P energy: -56.389
bonds (distance) P-C4' energy: -50.358
flat angles C4'-P-C4' energy: -72.599
flat angles P-C4'-P energy: -50.365
tors. eta vs tors. theta energy: -94.072
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: 5, replica: 4
=====================================
Write number: 452
Temperature: 1.157143
Total energy: -1072.368540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.368540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.093419 (E_RNA)
where:
Base-Base interactions energy: -770.731
where: short stacking energy: -309.095
Base-Backbone interact. energy: -0.449
local terms energy: -303.913285
where:
bonds (distance) C4'-P energy: -56.731
bonds (distance) P-C4' energy: -58.290
flat angles C4'-P-C4' energy: -63.574
flat angles P-C4'-P energy: -43.581
tors. eta vs tors. theta energy: -81.738
Dist. restrs. and SS energy: 2.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 452
Temperature: 1.221429
Total energy: -987.398991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.398991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -991.896167 (E_RNA)
where:
Base-Base interactions energy: -687.810
where: short stacking energy: -277.594
Base-Backbone interact. energy: 2.282
local terms energy: -306.368717
where:
bonds (distance) C4'-P energy: -67.778
bonds (distance) P-C4' energy: -61.790
flat angles C4'-P-C4' energy: -61.682
flat angles P-C4'-P energy: -46.626
tors. eta vs tors. theta energy: -68.493
Dist. restrs. and SS energy: 4.497 (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: 1
=====================================
Write number: 452
Temperature: 1.285714
Total energy: -1032.899081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.899081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1034.647117 (E_RNA)
where:
Base-Base interactions energy: -737.435
where: short stacking energy: -288.927
Base-Backbone interact. energy: 0.976
local terms energy: -298.188576
where:
bonds (distance) C4'-P energy: -66.736
bonds (distance) P-C4' energy: -47.324
flat angles C4'-P-C4' energy: -57.195
flat angles P-C4'-P energy: -48.340
tors. eta vs tors. theta energy: -78.593
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -768.489383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -768.489383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.401527 (E_RNA)
where:
Base-Base interactions energy: -557.860
where: short stacking energy: -222.541
Base-Backbone interact. energy: 1.384
local terms energy: -235.924959
where:
bonds (distance) C4'-P energy: -47.457
bonds (distance) P-C4' energy: -34.943
flat angles C4'-P-C4' energy: -63.251
flat angles P-C4'-P energy: -43.876
tors. eta vs tors. theta energy: -46.398
Dist. restrs. and SS energy: 23.912 (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: 2
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -1240.626476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1240.626476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1242.428170 (E_RNA)
where:
Base-Base interactions energy: -879.690
where: short stacking energy: -363.385
Base-Backbone interact. energy: -1.018
local terms energy: -361.720445
where:
bonds (distance) C4'-P energy: -59.938
bonds (distance) P-C4' energy: -71.499
flat angles C4'-P-C4' energy: -76.192
flat angles P-C4'-P energy: -52.058
tors. eta vs tors. theta energy: -102.033
Dist. restrs. and SS energy: 1.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 453
Temperature: 0.964286
Total energy: -1232.141024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1232.141024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1233.252735 (E_RNA)
where:
Base-Base interactions energy: -848.505
where: short stacking energy: -344.635
Base-Backbone interact. energy: -1.137
local terms energy: -383.611557
where:
bonds (distance) C4'-P energy: -70.403
bonds (distance) P-C4' energy: -70.310
flat angles C4'-P-C4' energy: -78.751
flat angles P-C4'-P energy: -58.119
tors. eta vs tors. theta energy: -106.029
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: 453
Temperature: 1.028571
Total energy: -1167.318088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.318088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1168.534523 (E_RNA)
where:
Base-Base interactions energy: -815.088
where: short stacking energy: -364.476
Base-Backbone interact. energy: -2.440
local terms energy: -351.006328
where:
bonds (distance) C4'-P energy: -53.669
bonds (distance) P-C4' energy: -70.765
flat angles C4'-P-C4' energy: -74.181
flat angles P-C4'-P energy: -47.323
tors. eta vs tors. theta energy: -105.069
Dist. restrs. and SS energy: 1.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 453
Temperature: 1.092857
Total energy: -1095.299646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.299646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.053037 (E_RNA)
where:
Base-Base interactions energy: -776.415
where: short stacking energy: -329.087
Base-Backbone interact. energy: -1.003
local terms energy: -319.634980
where:
bonds (distance) C4'-P energy: -55.059
bonds (distance) P-C4' energy: -51.423
flat angles C4'-P-C4' energy: -75.326
flat angles P-C4'-P energy: -53.370
tors. eta vs tors. theta energy: -84.457
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: 5, replica: 4
=====================================
Write number: 453
Temperature: 1.157143
Total energy: -1104.746449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.746449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.020917 (E_RNA)
where:
Base-Base interactions energy: -785.968
where: short stacking energy: -317.954
Base-Backbone interact. energy: 3.041
local terms energy: -325.094360
where:
bonds (distance) C4'-P energy: -61.228
bonds (distance) P-C4' energy: -55.460
flat angles C4'-P-C4' energy: -60.649
flat angles P-C4'-P energy: -54.963
tors. eta vs tors. theta energy: -92.794
Dist. restrs. and SS energy: 3.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 453
Temperature: 1.221429
Total energy: -1054.469822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.469822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.085306 (E_RNA)
where:
Base-Base interactions energy: -752.588
where: short stacking energy: -311.749
Base-Backbone interact. energy: -0.604
local terms energy: -304.893630
where:
bonds (distance) C4'-P energy: -50.640
bonds (distance) P-C4' energy: -60.090
flat angles C4'-P-C4' energy: -67.302
flat angles P-C4'-P energy: -41.343
tors. eta vs tors. theta energy: -85.519
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: 7, replica: 6
=====================================
Write number: 453
Temperature: 1.285714
Total energy: -992.786377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.786377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.740453 (E_RNA)
where:
Base-Base interactions energy: -714.671
where: short stacking energy: -291.441
Base-Backbone interact. energy: -0.367
local terms energy: -284.702138
where:
bonds (distance) C4'-P energy: -58.512
bonds (distance) P-C4' energy: -56.267
flat angles C4'-P-C4' energy: -64.937
flat angles P-C4'-P energy: -37.618
tors. eta vs tors. theta energy: -67.368
Dist. restrs. and SS energy: 6.954 (S_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: 453
Temperature: 1.350000
Total energy: -804.247836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.247836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.033704 (E_RNA)
where:
Base-Base interactions energy: -567.155
where: short stacking energy: -220.087
Base-Backbone interact. energy: -0.209
local terms energy: -252.670009
where:
bonds (distance) C4'-P energy: -55.169
bonds (distance) P-C4' energy: -62.262
flat angles C4'-P-C4' energy: -45.613
flat angles P-C4'-P energy: -35.713
tors. eta vs tors. theta energy: -53.913
Dist. restrs. and SS energy: 15.786 (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: 2
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -1247.916579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.916579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.825894 (E_RNA)
where:
Base-Base interactions energy: -887.548
where: short stacking energy: -364.221
Base-Backbone interact. energy: -1.415
local terms energy: -360.862558
where:
bonds (distance) C4'-P energy: -56.181
bonds (distance) P-C4' energy: -71.231
flat angles C4'-P-C4' energy: -83.279
flat angles P-C4'-P energy: -44.797
tors. eta vs tors. theta energy: -105.375
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: 2, replica: 7
=====================================
Write number: 454
Temperature: 0.964286
Total energy: -1229.010209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.010209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.165680 (E_RNA)
where:
Base-Base interactions energy: -868.202
where: short stacking energy: -376.260
Base-Backbone interact. energy: -0.123
local terms energy: -362.840467
where:
bonds (distance) C4'-P energy: -64.818
bonds (distance) P-C4' energy: -68.604
flat angles C4'-P-C4' energy: -79.771
flat angles P-C4'-P energy: -42.441
tors. eta vs tors. theta energy: -107.207
Dist. restrs. and SS energy: 2.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 454
Temperature: 1.028571
Total energy: -1176.136088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1176.136088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1177.926762 (E_RNA)
where:
Base-Base interactions energy: -810.107
where: short stacking energy: -338.047
Base-Backbone interact. energy: -2.562
local terms energy: -365.257708
where:
bonds (distance) C4'-P energy: -69.094
bonds (distance) P-C4' energy: -73.169
flat angles C4'-P-C4' energy: -66.630
flat angles P-C4'-P energy: -50.108
tors. eta vs tors. theta energy: -106.257
Dist. restrs. and SS energy: 1.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 454
Temperature: 1.092857
Total energy: -1100.881960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.881960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.645358 (E_RNA)
where:
Base-Base interactions energy: -776.962
where: short stacking energy: -335.859
Base-Backbone interact. energy: 0.087
local terms energy: -328.770430
where:
bonds (distance) C4'-P energy: -63.662
bonds (distance) P-C4' energy: -57.946
flat angles C4'-P-C4' energy: -73.362
flat angles P-C4'-P energy: -45.510
tors. eta vs tors. theta energy: -88.289
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: 5, replica: 1
=====================================
Write number: 454
Temperature: 1.157143
Total energy: -1092.363996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.363996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.067075 (E_RNA)
where:
Base-Base interactions energy: -775.234
where: short stacking energy: -312.462
Base-Backbone interact. energy: -0.672
local terms energy: -319.160967
where:
bonds (distance) C4'-P energy: -65.085
bonds (distance) P-C4' energy: -49.582
flat angles C4'-P-C4' energy: -76.698
flat angles P-C4'-P energy: -40.709
tors. eta vs tors. theta energy: -87.086
Dist. restrs. and SS energy: 2.703 (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: 454
Temperature: 1.221429
Total energy: -1064.971158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.971158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.511074 (E_RNA)
where:
Base-Base interactions energy: -759.864
where: short stacking energy: -306.212
Base-Backbone interact. energy: 0.943
local terms energy: -308.590135
where:
bonds (distance) C4'-P energy: -57.703
bonds (distance) P-C4' energy: -61.373
flat angles C4'-P-C4' energy: -59.604
flat angles P-C4'-P energy: -48.742
tors. eta vs tors. theta energy: -81.167
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: 7, replica: 6
=====================================
Write number: 454
Temperature: 1.285714
Total energy: -968.263187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -968.263187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.789670 (E_RNA)
where:
Base-Base interactions energy: -701.886
where: short stacking energy: -294.328
Base-Backbone interact. energy: 4.201
local terms energy: -278.104241
where:
bonds (distance) C4'-P energy: -50.365
bonds (distance) P-C4' energy: -51.279
flat angles C4'-P-C4' energy: -57.208
flat angles P-C4'-P energy: -41.917
tors. eta vs tors. theta energy: -77.336
Dist. restrs. and SS energy: 7.526 (S_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: 1.350000
Total energy: -818.199881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -818.199881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -826.713915 (E_RNA)
where:
Base-Base interactions energy: -575.393
where: short stacking energy: -223.577
Base-Backbone interact. energy: -0.248
local terms energy: -251.072353
where:
bonds (distance) C4'-P energy: -50.530
bonds (distance) P-C4' energy: -57.013
flat angles C4'-P-C4' energy: -50.690
flat angles P-C4'-P energy: -45.457
tors. eta vs tors. theta energy: -47.383
Dist. restrs. and SS energy: 8.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -1261.542390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.542390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.154426 (E_RNA)
where:
Base-Base interactions energy: -886.373
where: short stacking energy: -375.812
Base-Backbone interact. energy: -0.485
local terms energy: -376.295661
where:
bonds (distance) C4'-P energy: -61.984
bonds (distance) P-C4' energy: -75.624
flat angles C4'-P-C4' energy: -73.061
flat angles P-C4'-P energy: -54.468
tors. eta vs tors. theta energy: -111.158
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: 455
Temperature: 0.964286
Total energy: -1214.428205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1214.428205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1216.450943 (E_RNA)
where:
Base-Base interactions energy: -865.357
where: short stacking energy: -356.957
Base-Backbone interact. energy: -1.182
local terms energy: -349.911909
where:
bonds (distance) C4'-P energy: -62.484
bonds (distance) P-C4' energy: -61.008
flat angles C4'-P-C4' energy: -76.534
flat angles P-C4'-P energy: -42.045
tors. eta vs tors. theta energy: -107.841
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: 3, replica: 5
=====================================
Write number: 455
Temperature: 1.028571
Total energy: -1172.200449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.200449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1173.795590 (E_RNA)
where:
Base-Base interactions energy: -825.087
where: short stacking energy: -353.385
Base-Backbone interact. energy: -0.339
local terms energy: -348.369585
where:
bonds (distance) C4'-P energy: -64.979
bonds (distance) P-C4' energy: -58.004
flat angles C4'-P-C4' energy: -73.003
flat angles P-C4'-P energy: -49.617
tors. eta vs tors. theta energy: -102.768
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: 4, replica: 1
=====================================
Write number: 455
Temperature: 1.092857
Total energy: -1089.288675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.288675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.520441 (E_RNA)
where:
Base-Base interactions energy: -792.506
where: short stacking energy: -339.902
Base-Backbone interact. energy: 4.710
local terms energy: -303.724602
where:
bonds (distance) C4'-P energy: -52.305
bonds (distance) P-C4' energy: -47.073
flat angles C4'-P-C4' energy: -65.181
flat angles P-C4'-P energy: -45.309
tors. eta vs tors. theta energy: -93.856
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: 5, replica: 3
=====================================
Write number: 455
Temperature: 1.157143
Total energy: -1077.047626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1077.047626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.500222 (E_RNA)
where:
Base-Base interactions energy: -760.709
where: short stacking energy: -314.786
Base-Backbone interact. energy: 1.222
local terms energy: -319.794517
where:
bonds (distance) C4'-P energy: -54.720
bonds (distance) P-C4' energy: -71.497
flat angles C4'-P-C4' energy: -66.209
flat angles P-C4'-P energy: -40.106
tors. eta vs tors. theta energy: -87.262
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 455
Temperature: 1.221429
Total energy: -1052.478466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.478466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1054.134495 (E_RNA)
where:
Base-Base interactions energy: -742.851
where: short stacking energy: -303.387
Base-Backbone interact. energy: 5.383
local terms energy: -316.666855
where:
bonds (distance) C4'-P energy: -54.992
bonds (distance) P-C4' energy: -62.622
flat angles C4'-P-C4' energy: -73.529
flat angles P-C4'-P energy: -40.538
tors. eta vs tors. theta energy: -84.986
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: 7, replica: 6
=====================================
Write number: 455
Temperature: 1.285714
Total energy: -914.549897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -914.549897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -921.221688 (E_RNA)
where:
Base-Base interactions energy: -679.432
where: short stacking energy: -279.231
Base-Backbone interact. energy: -0.685
local terms energy: -241.104744
where:
bonds (distance) C4'-P energy: -38.042
bonds (distance) P-C4' energy: -39.092
flat angles C4'-P-C4' energy: -58.546
flat angles P-C4'-P energy: -36.253
tors. eta vs tors. theta energy: -69.172
Dist. restrs. and SS energy: 6.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -817.374163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.374163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -829.793271 (E_RNA)
where:
Base-Base interactions energy: -583.707
where: short stacking energy: -249.983
Base-Backbone interact. energy: -1.459
local terms energy: -244.627020
where:
bonds (distance) C4'-P energy: -47.014
bonds (distance) P-C4' energy: -54.101
flat angles C4'-P-C4' energy: -51.722
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -69.124
Dist. restrs. and SS energy: 12.419 (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: 2
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -1244.370684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1244.370684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1246.020300 (E_RNA)
where:
Base-Base interactions energy: -876.691
where: short stacking energy: -371.908
Base-Backbone interact. energy: -0.404
local terms energy: -368.925071
where:
bonds (distance) C4'-P energy: -69.833
bonds (distance) P-C4' energy: -60.512
flat angles C4'-P-C4' energy: -78.165
flat angles P-C4'-P energy: -51.695
tors. eta vs tors. theta energy: -108.720
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: 2, replica: 7
=====================================
Write number: 456
Temperature: 0.964286
Total energy: -1236.178618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1236.178618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1237.779545 (E_RNA)
where:
Base-Base interactions energy: -878.339
where: short stacking energy: -370.345
Base-Backbone interact. energy: -1.442
local terms energy: -357.998409
where:
bonds (distance) C4'-P energy: -55.844
bonds (distance) P-C4' energy: -70.530
flat angles C4'-P-C4' energy: -76.641
flat angles P-C4'-P energy: -44.062
tors. eta vs tors. theta energy: -110.921
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: 3, replica: 1
=====================================
Write number: 456
Temperature: 1.028571
Total energy: -1108.630209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.630209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.578449 (E_RNA)
where:
Base-Base interactions energy: -792.656
where: short stacking energy: -326.643
Base-Backbone interact. energy: 2.766
local terms energy: -320.688378
where:
bonds (distance) C4'-P energy: -55.787
bonds (distance) P-C4' energy: -63.526
flat angles C4'-P-C4' energy: -65.964
flat angles P-C4'-P energy: -49.548
tors. eta vs tors. theta energy: -85.863
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: 4, replica: 5
=====================================
Write number: 456
Temperature: 1.092857
Total energy: -1118.315529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1118.315529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.629054 (E_RNA)
where:
Base-Base interactions energy: -781.854
where: short stacking energy: -331.023
Base-Backbone interact. energy: -0.572
local terms energy: -337.202722
where:
bonds (distance) C4'-P energy: -56.358
bonds (distance) P-C4' energy: -58.296
flat angles C4'-P-C4' energy: -67.825
flat angles P-C4'-P energy: -56.086
tors. eta vs tors. theta energy: -98.638
Dist. restrs. and SS energy: 1.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 456
Temperature: 1.157143
Total energy: -1065.529682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.529682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.751310 (E_RNA)
where:
Base-Base interactions energy: -765.136
where: short stacking energy: -324.170
Base-Backbone interact. energy: -0.419
local terms energy: -305.044456
where:
bonds (distance) C4'-P energy: -66.216
bonds (distance) P-C4' energy: -48.756
flat angles C4'-P-C4' energy: -64.240
flat angles P-C4'-P energy: -38.047
tors. eta vs tors. theta energy: -87.786
Dist. restrs. and SS energy: 3.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 456
Temperature: 1.221429
Total energy: -1021.973448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1021.973448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1024.066508 (E_RNA)
where:
Base-Base interactions energy: -739.217
where: short stacking energy: -288.547
Base-Backbone interact. energy: -0.457
local terms energy: -284.392638
where:
bonds (distance) C4'-P energy: -54.399
bonds (distance) P-C4' energy: -53.254
flat angles C4'-P-C4' energy: -61.271
flat angles P-C4'-P energy: -41.481
tors. eta vs tors. theta energy: -73.987
Dist. restrs. and SS energy: 2.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 456
Temperature: 1.285714
Total energy: -953.251167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -953.251167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.732631 (E_RNA)
where:
Base-Base interactions energy: -686.615
where: short stacking energy: -278.247
Base-Backbone interact. energy: -0.608
local terms energy: -269.509153
where:
bonds (distance) C4'-P energy: -51.057
bonds (distance) P-C4' energy: -47.947
flat angles C4'-P-C4' energy: -63.672
flat angles P-C4'-P energy: -35.564
tors. eta vs tors. theta energy: -71.270
Dist. restrs. and SS energy: 3.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -798.343355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -798.343355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -820.587806 (E_RNA)
where:
Base-Base interactions energy: -597.340
where: short stacking energy: -248.763
Base-Backbone interact. energy: 5.156
local terms energy: -228.404409
where:
bonds (distance) C4'-P energy: -42.580
bonds (distance) P-C4' energy: -55.411
flat angles C4'-P-C4' energy: -43.340
flat angles P-C4'-P energy: -23.495
tors. eta vs tors. theta energy: -63.578
Dist. restrs. and SS energy: 22.244 (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: 2
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -1262.553606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.553606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.000253 (E_RNA)
where:
Base-Base interactions energy: -897.817
where: short stacking energy: -380.319
Base-Backbone interact. energy: -1.039
local terms energy: -366.144286
where:
bonds (distance) C4'-P energy: -55.754
bonds (distance) P-C4' energy: -71.089
flat angles C4'-P-C4' energy: -69.287
flat angles P-C4'-P energy: -58.452
tors. eta vs tors. theta energy: -111.562
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 457
Temperature: 0.964286
Total energy: -1219.897676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1219.897676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.487182 (E_RNA)
where:
Base-Base interactions energy: -866.263
where: short stacking energy: -365.238
Base-Backbone interact. energy: -1.600
local terms energy: -353.624676
where:
bonds (distance) C4'-P energy: -58.501
bonds (distance) P-C4' energy: -62.610
flat angles C4'-P-C4' energy: -74.861
flat angles P-C4'-P energy: -50.421
tors. eta vs tors. theta energy: -107.232
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: 3, replica: 1
=====================================
Write number: 457
Temperature: 1.028571
Total energy: -1117.499216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1117.499216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1119.996990 (E_RNA)
where:
Base-Base interactions energy: -789.850
where: short stacking energy: -321.359
Base-Backbone interact. energy: -0.708
local terms energy: -329.439066
where:
bonds (distance) C4'-P energy: -53.165
bonds (distance) P-C4' energy: -67.539
flat angles C4'-P-C4' energy: -73.288
flat angles P-C4'-P energy: -48.044
tors. eta vs tors. theta energy: -87.404
Dist. restrs. and SS energy: 2.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 457
Temperature: 1.092857
Total energy: -1139.323796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.323796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.253071 (E_RNA)
where:
Base-Base interactions energy: -798.639
where: short stacking energy: -332.121
Base-Backbone interact. energy: -2.146
local terms energy: -339.467386
where:
bonds (distance) C4'-P energy: -61.038
bonds (distance) P-C4' energy: -56.847
flat angles C4'-P-C4' energy: -74.342
flat angles P-C4'-P energy: -44.725
tors. eta vs tors. theta energy: -102.517
Dist. restrs. and SS energy: 0.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 457
Temperature: 1.157143
Total energy: -1088.984780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.984780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1091.792382 (E_RNA)
where:
Base-Base interactions energy: -758.871
where: short stacking energy: -306.246
Base-Backbone interact. energy: -0.997
local terms energy: -331.924980
where:
bonds (distance) C4'-P energy: -47.947
bonds (distance) P-C4' energy: -70.586
flat angles C4'-P-C4' energy: -75.454
flat angles P-C4'-P energy: -48.978
tors. eta vs tors. theta energy: -88.959
Dist. restrs. and SS energy: 2.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 457
Temperature: 1.221429
Total energy: -1033.803784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1033.803784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1037.298428 (E_RNA)
where:
Base-Base interactions energy: -733.150
where: short stacking energy: -290.925
Base-Backbone interact. energy: 0.841
local terms energy: -304.989396
where:
bonds (distance) C4'-P energy: -58.713
bonds (distance) P-C4' energy: -51.359
flat angles C4'-P-C4' energy: -62.650
flat angles P-C4'-P energy: -52.557
tors. eta vs tors. theta energy: -79.710
Dist. restrs. and SS energy: 3.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 457
Temperature: 1.285714
Total energy: -960.074712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -960.074712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.789954 (E_RNA)
where:
Base-Base interactions energy: -684.944
where: short stacking energy: -289.836
Base-Backbone interact. energy: 0.970
local terms energy: -286.815561
where:
bonds (distance) C4'-P energy: -62.962
bonds (distance) P-C4' energy: -59.983
flat angles C4'-P-C4' energy: -59.592
flat angles P-C4'-P energy: -36.471
tors. eta vs tors. theta energy: -67.808
Dist. restrs. and SS energy: 10.715 (S_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: 457
Temperature: 1.350000
Total energy: -823.960887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.960887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -839.597392 (E_RNA)
where:
Base-Base interactions energy: -579.628
where: short stacking energy: -236.617
Base-Backbone interact. energy: -1.645
local terms energy: -258.324455
where:
bonds (distance) C4'-P energy: -54.037
bonds (distance) P-C4' energy: -58.245
flat angles C4'-P-C4' energy: -56.370
flat angles P-C4'-P energy: -30.474
tors. eta vs tors. theta energy: -59.198
Dist. restrs. and SS energy: 15.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -1231.382216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1231.382216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.693623 (E_RNA)
where:
Base-Base interactions energy: -868.321
where: short stacking energy: -360.559
Base-Backbone interact. energy: -2.829
local terms energy: -361.543354
where:
bonds (distance) C4'-P energy: -63.324
bonds (distance) P-C4' energy: -66.355
flat angles C4'-P-C4' energy: -78.311
flat angles P-C4'-P energy: -48.812
tors. eta vs tors. theta energy: -104.741
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: 2, replica: 7
=====================================
Write number: 458
Temperature: 0.964286
Total energy: -1215.716552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1215.716552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1217.243131 (E_RNA)
where:
Base-Base interactions energy: -855.867
where: short stacking energy: -361.269
Base-Backbone interact. energy: -0.881
local terms energy: -360.495503
where:
bonds (distance) C4'-P energy: -64.656
bonds (distance) P-C4' energy: -65.052
flat angles C4'-P-C4' energy: -73.723
flat angles P-C4'-P energy: -56.055
tors. eta vs tors. theta energy: -101.009
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: 3, replica: 5
=====================================
Write number: 458
Temperature: 1.028571
Total energy: -1164.891760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.891760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.346583 (E_RNA)
where:
Base-Base interactions energy: -814.314
where: short stacking energy: -338.527
Base-Backbone interact. energy: -2.026
local terms energy: -350.006981
where:
bonds (distance) C4'-P energy: -56.584
bonds (distance) P-C4' energy: -65.957
flat angles C4'-P-C4' energy: -79.304
flat angles P-C4'-P energy: -51.892
tors. eta vs tors. theta energy: -96.270
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: 4, replica: 1
=====================================
Write number: 458
Temperature: 1.092857
Total energy: -1099.326403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1099.326403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.916934 (E_RNA)
where:
Base-Base interactions energy: -787.178
where: short stacking energy: -322.901
Base-Backbone interact. energy: -0.878
local terms energy: -312.860454
where:
bonds (distance) C4'-P energy: -61.591
bonds (distance) P-C4' energy: -53.659
flat angles C4'-P-C4' energy: -59.820
flat angles P-C4'-P energy: -54.319
tors. eta vs tors. theta energy: -83.473
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: 5, replica: 3
=====================================
Write number: 458
Temperature: 1.157143
Total energy: -1090.009782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.009782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.439936 (E_RNA)
where:
Base-Base interactions energy: -772.800
where: short stacking energy: -319.589
Base-Backbone interact. energy: -0.935
local terms energy: -319.775615
where:
bonds (distance) C4'-P energy: -61.922
bonds (distance) P-C4' energy: -63.884
flat angles C4'-P-C4' energy: -68.141
flat angles P-C4'-P energy: -38.945
tors. eta vs tors. theta energy: -86.883
Dist. restrs. and SS energy: 2.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 458
Temperature: 1.221429
Total energy: -1011.079631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1011.079631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1014.333998 (E_RNA)
where:
Base-Base interactions energy: -706.516
where: short stacking energy: -277.297
Base-Backbone interact. energy: 1.493
local terms energy: -309.311652
where:
bonds (distance) C4'-P energy: -54.475
bonds (distance) P-C4' energy: -60.473
flat angles C4'-P-C4' energy: -63.716
flat angles P-C4'-P energy: -46.571
tors. eta vs tors. theta energy: -84.077
Dist. restrs. and SS energy: 3.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 458
Temperature: 1.285714
Total energy: -987.650463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.650463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.746547 (E_RNA)
where:
Base-Base interactions energy: -701.043
where: short stacking energy: -275.373
Base-Backbone interact. energy: 5.202
local terms energy: -297.905564
where:
bonds (distance) C4'-P energy: -57.598
bonds (distance) P-C4' energy: -63.630
flat angles C4'-P-C4' energy: -66.084
flat angles P-C4'-P energy: -35.551
tors. eta vs tors. theta energy: -75.043
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: 8, replica: 8
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -755.534504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -755.534504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.014603 (E_RNA)
where:
Base-Base interactions energy: -536.997
where: short stacking energy: -206.938
Base-Backbone interact. energy: -2.672
local terms energy: -240.345172
where:
bonds (distance) C4'-P energy: -51.196
bonds (distance) P-C4' energy: -57.984
flat angles C4'-P-C4' energy: -48.862
flat angles P-C4'-P energy: -36.557
tors. eta vs tors. theta energy: -45.745
Dist. restrs. and SS energy: 24.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -1246.099715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1246.099715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1248.288517 (E_RNA)
where:
Base-Base interactions energy: -869.496
where: short stacking energy: -367.451
Base-Backbone interact. energy: -0.103
local terms energy: -378.689272
where:
bonds (distance) C4'-P energy: -60.931
bonds (distance) P-C4' energy: -72.303
flat angles C4'-P-C4' energy: -85.363
flat angles P-C4'-P energy: -52.329
tors. eta vs tors. theta energy: -107.763
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: 2, replica: 7
=====================================
Write number: 459
Temperature: 0.964286
Total energy: -1248.105342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1248.105342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.958027 (E_RNA)
where:
Base-Base interactions energy: -889.776
where: short stacking energy: -378.240
Base-Backbone interact. energy: -0.737
local terms energy: -359.444675
where:
bonds (distance) C4'-P energy: -51.796
bonds (distance) P-C4' energy: -59.919
flat angles C4'-P-C4' energy: -79.808
flat angles P-C4'-P energy: -55.965
tors. eta vs tors. theta energy: -111.958
Dist. restrs. and SS energy: 1.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 459
Temperature: 1.028571
Total energy: -1144.614219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.614219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.537178 (E_RNA)
where:
Base-Base interactions energy: -798.192
where: short stacking energy: -321.595
Base-Backbone interact. energy: -2.569
local terms energy: -345.776593
where:
bonds (distance) C4'-P energy: -68.193
bonds (distance) P-C4' energy: -74.169
flat angles C4'-P-C4' energy: -67.500
flat angles P-C4'-P energy: -44.080
tors. eta vs tors. theta energy: -91.834
Dist. restrs. and SS energy: 1.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 459
Temperature: 1.092857
Total energy: -1106.002462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.002462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.058763 (E_RNA)
where:
Base-Base interactions energy: -763.548
where: short stacking energy: -301.148
Base-Backbone interact. energy: -1.249
local terms energy: -345.261896
where:
bonds (distance) C4'-P energy: -65.521
bonds (distance) P-C4' energy: -68.948
flat angles C4'-P-C4' energy: -76.513
flat angles P-C4'-P energy: -48.021
tors. eta vs tors. theta energy: -86.260
Dist. restrs. and SS energy: 4.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 459
Temperature: 1.157143
Total energy: -1088.221096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.221096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.156279 (E_RNA)
where:
Base-Base interactions energy: -754.419
where: short stacking energy: -308.414
Base-Backbone interact. energy: -2.048
local terms energy: -333.689916
where:
bonds (distance) C4'-P energy: -60.053
bonds (distance) P-C4' energy: -65.821
flat angles C4'-P-C4' energy: -74.802
flat angles P-C4'-P energy: -45.218
tors. eta vs tors. theta energy: -87.795
Dist. restrs. and SS energy: 1.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 459
Temperature: 1.221429
Total energy: -1055.271466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1055.271466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.600195 (E_RNA)
where:
Base-Base interactions energy: -754.783
where: short stacking energy: -307.261
Base-Backbone interact. energy: 0.517
local terms energy: -303.334055
where:
bonds (distance) C4'-P energy: -56.130
bonds (distance) P-C4' energy: -52.424
flat angles C4'-P-C4' energy: -61.458
flat angles P-C4'-P energy: -46.049
tors. eta vs tors. theta energy: -87.274
Dist. restrs. and SS energy: 2.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 459
Temperature: 1.285714
Total energy: -998.269533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.269533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1005.913184 (E_RNA)
where:
Base-Base interactions energy: -721.648
where: short stacking energy: -299.104
Base-Backbone interact. energy: 1.412
local terms energy: -285.676488
where:
bonds (distance) C4'-P energy: -55.098
bonds (distance) P-C4' energy: -59.478
flat angles C4'-P-C4' energy: -62.137
flat angles P-C4'-P energy: -39.762
tors. eta vs tors. theta energy: -69.201
Dist. restrs. and SS energy: 7.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -764.799457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -764.799457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.090372 (E_RNA)
where:
Base-Base interactions energy: -543.794
where: short stacking energy: -197.757
Base-Backbone interact. energy: 0.517
local terms energy: -245.814213
where:
bonds (distance) C4'-P energy: -44.513
bonds (distance) P-C4' energy: -68.914
flat angles C4'-P-C4' energy: -61.218
flat angles P-C4'-P energy: -28.625
tors. eta vs tors. theta energy: -42.544
Dist. restrs. and SS energy: 24.291 (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: 2
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -1247.341302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1247.341302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1249.302294 (E_RNA)
where:
Base-Base interactions energy: -886.582
where: short stacking energy: -367.659
Base-Backbone interact. energy: -0.209
local terms energy: -362.511048
where:
bonds (distance) C4'-P energy: -59.472
bonds (distance) P-C4' energy: -66.149
flat angles C4'-P-C4' energy: -78.385
flat angles P-C4'-P energy: -54.386
tors. eta vs tors. theta energy: -104.118
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: 2, replica: 7
=====================================
Write number: 460
Temperature: 0.964286
Total energy: -1255.498099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1255.498099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.735209 (E_RNA)
where:
Base-Base interactions energy: -897.676
where: short stacking energy: -384.391
Base-Backbone interact. energy: -0.969
local terms energy: -359.090357
where:
bonds (distance) C4'-P energy: -51.492
bonds (distance) P-C4' energy: -64.241
flat angles C4'-P-C4' energy: -83.766
flat angles P-C4'-P energy: -50.901
tors. eta vs tors. theta energy: -108.690
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 460
Temperature: 1.028571
Total energy: -1146.209769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1146.209769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.949208 (E_RNA)
where:
Base-Base interactions energy: -798.673
where: short stacking energy: -329.133
Base-Backbone interact. energy: -1.105
local terms energy: -348.170803
where:
bonds (distance) C4'-P energy: -61.492
bonds (distance) P-C4' energy: -69.217
flat angles C4'-P-C4' energy: -69.737
flat angles P-C4'-P energy: -55.042
tors. eta vs tors. theta energy: -92.682
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: 4, replica: 1
=====================================
Write number: 460
Temperature: 1.092857
Total energy: -1096.588719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1096.588719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.016289 (E_RNA)
where:
Base-Base interactions energy: -768.750
where: short stacking energy: -310.857
Base-Backbone interact. energy: 0.587
local terms energy: -330.853647
where:
bonds (distance) C4'-P energy: -64.209
bonds (distance) P-C4' energy: -59.740
flat angles C4'-P-C4' energy: -69.699
flat angles P-C4'-P energy: -50.791
tors. eta vs tors. theta energy: -86.414
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: 5, replica: 3
=====================================
Write number: 460
Temperature: 1.157143
Total energy: -1106.307652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1106.307652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1108.405177 (E_RNA)
where:
Base-Base interactions energy: -774.448
where: short stacking energy: -318.069
Base-Backbone interact. energy: -0.307
local terms energy: -333.649757
where:
bonds (distance) C4'-P energy: -71.028
bonds (distance) P-C4' energy: -64.572
flat angles C4'-P-C4' energy: -56.368
flat angles P-C4'-P energy: -52.133
tors. eta vs tors. theta energy: -89.549
Dist. restrs. and SS energy: 2.098 (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: 4
=====================================
Write number: 460
Temperature: 1.221429
Total energy: -1045.051084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1045.051084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1046.311196 (E_RNA)
where:
Base-Base interactions energy: -772.874
where: short stacking energy: -311.561
Base-Backbone interact. energy: -1.009
local terms energy: -272.428621
where:
bonds (distance) C4'-P energy: -53.225
bonds (distance) P-C4' energy: -56.383
flat angles C4'-P-C4' energy: -44.931
flat angles P-C4'-P energy: -38.387
tors. eta vs tors. theta energy: -79.503
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: 7, replica: 6
=====================================
Write number: 460
Temperature: 1.285714
Total energy: -985.870000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -985.870000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.005988 (E_RNA)
where:
Base-Base interactions energy: -696.657
where: short stacking energy: -291.669
Base-Backbone interact. energy: 3.200
local terms energy: -296.548952
where:
bonds (distance) C4'-P energy: -55.886
bonds (distance) P-C4' energy: -65.917
flat angles C4'-P-C4' energy: -57.483
flat angles P-C4'-P energy: -49.428
tors. eta vs tors. theta energy: -67.836
Dist. restrs. and SS energy: 4.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -787.878004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -787.878004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -808.878305 (E_RNA)
where:
Base-Base interactions energy: -557.147
where: short stacking energy: -223.428
Base-Backbone interact. energy: -1.890
local terms energy: -249.841426
where:
bonds (distance) C4'-P energy: -50.745
bonds (distance) P-C4' energy: -59.810
flat angles C4'-P-C4' energy: -55.063
flat angles P-C4'-P energy: -34.269
tors. eta vs tors. theta energy: -49.956
Dist. restrs. and SS energy: 21.000 (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: 2
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -1227.982336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.982336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.370161 (E_RNA)
where:
Base-Base interactions energy: -854.696
where: short stacking energy: -349.940
Base-Backbone interact. energy: -2.394
local terms energy: -373.280490
where:
bonds (distance) C4'-P energy: -66.740
bonds (distance) P-C4' energy: -75.129
flat angles C4'-P-C4' energy: -82.272
flat angles P-C4'-P energy: -48.140
tors. eta vs tors. theta energy: -100.999
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: 2, replica: 7
=====================================
Write number: 461
Temperature: 0.964286
Total energy: -1242.578179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1242.578179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1245.348339 (E_RNA)
where:
Base-Base interactions energy: -868.981
where: short stacking energy: -364.474
Base-Backbone interact. energy: -2.397
local terms energy: -373.970134
where:
bonds (distance) C4'-P energy: -65.831
bonds (distance) P-C4' energy: -70.531
flat angles C4'-P-C4' energy: -80.861
flat angles P-C4'-P energy: -49.695
tors. eta vs tors. theta energy: -107.052
Dist. restrs. and SS energy: 2.770 (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: 5
=====================================
Write number: 461
Temperature: 1.028571
Total energy: -1144.922969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.922969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.197534 (E_RNA)
where:
Base-Base interactions energy: -802.600
where: short stacking energy: -342.124
Base-Backbone interact. energy: -1.028
local terms energy: -343.570378
where:
bonds (distance) C4'-P energy: -58.200
bonds (distance) P-C4' energy: -52.308
flat angles C4'-P-C4' energy: -78.750
flat angles P-C4'-P energy: -52.448
tors. eta vs tors. theta energy: -101.863
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: 4, replica: 3
=====================================
Write number: 461
Temperature: 1.092857
Total energy: -1093.732281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.732281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.147314 (E_RNA)
where:
Base-Base interactions energy: -773.588
where: short stacking energy: -324.419
Base-Backbone interact. energy: -1.090
local terms energy: -321.469426
where:
bonds (distance) C4'-P energy: -53.434
bonds (distance) P-C4' energy: -63.262
flat angles C4'-P-C4' energy: -72.258
flat angles P-C4'-P energy: -44.817
tors. eta vs tors. theta energy: -87.698
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: 5, replica: 1
=====================================
Write number: 461
Temperature: 1.157143
Total energy: -1076.387334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.387334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.710770 (E_RNA)
where:
Base-Base interactions energy: -770.987
where: short stacking energy: -310.376
Base-Backbone interact. energy: -1.438
local terms energy: -306.285865
where:
bonds (distance) C4'-P energy: -41.070
bonds (distance) P-C4' energy: -68.891
flat angles C4'-P-C4' energy: -64.707
flat angles P-C4'-P energy: -48.164
tors. eta vs tors. theta energy: -83.454
Dist. restrs. and SS energy: 2.323 (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: 4
=====================================
Write number: 461
Temperature: 1.221429
Total energy: -1029.417691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.417691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.740017 (E_RNA)
where:
Base-Base interactions energy: -737.389
where: short stacking energy: -293.273
Base-Backbone interact. energy: 1.569
local terms energy: -295.920287
where:
bonds (distance) C4'-P energy: -47.793
bonds (distance) P-C4' energy: -51.284
flat angles C4'-P-C4' energy: -65.913
flat angles P-C4'-P energy: -48.664
tors. eta vs tors. theta energy: -82.266
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: 7, replica: 6
=====================================
Write number: 461
Temperature: 1.285714
Total energy: -969.405886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -969.405886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -975.112218 (E_RNA)
where:
Base-Base interactions energy: -687.452
where: short stacking energy: -282.259
Base-Backbone interact. energy: 0.328
local terms energy: -287.988258
where:
bonds (distance) C4'-P energy: -54.148
bonds (distance) P-C4' energy: -59.706
flat angles C4'-P-C4' energy: -55.452
flat angles P-C4'-P energy: -43.577
tors. eta vs tors. theta energy: -75.105
Dist. restrs. and SS energy: 5.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -857.870486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -857.870486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -871.754268 (E_RNA)
where:
Base-Base interactions energy: -625.242
where: short stacking energy: -241.621
Base-Backbone interact. energy: -1.190
local terms energy: -245.321954
where:
bonds (distance) C4'-P energy: -40.026
bonds (distance) P-C4' energy: -54.474
flat angles C4'-P-C4' energy: -63.334
flat angles P-C4'-P energy: -35.311
tors. eta vs tors. theta energy: -52.177
Dist. restrs. and SS energy: 13.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -1227.614409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.614409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.275509 (E_RNA)
where:
Base-Base interactions energy: -864.614
where: short stacking energy: -361.567
Base-Backbone interact. energy: 2.211
local terms energy: -366.872856
where:
bonds (distance) C4'-P energy: -67.996
bonds (distance) P-C4' energy: -64.822
flat angles C4'-P-C4' energy: -76.777
flat angles P-C4'-P energy: -52.957
tors. eta vs tors. theta energy: -104.321
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: 2, replica: 7
=====================================
Write number: 462
Temperature: 0.964286
Total energy: -1233.882436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.882436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1235.876439 (E_RNA)
where:
Base-Base interactions energy: -862.306
where: short stacking energy: -354.706
Base-Backbone interact. energy: 0.265
local terms energy: -373.835441
where:
bonds (distance) C4'-P energy: -67.718
bonds (distance) P-C4' energy: -67.991
flat angles C4'-P-C4' energy: -80.080
flat angles P-C4'-P energy: -52.166
tors. eta vs tors. theta energy: -105.880
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: 3, replica: 5
=====================================
Write number: 462
Temperature: 1.028571
Total energy: -1141.905661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1141.905661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1144.113742 (E_RNA)
where:
Base-Base interactions energy: -798.599
where: short stacking energy: -351.687
Base-Backbone interact. energy: 0.295
local terms energy: -345.809983
where:
bonds (distance) C4'-P energy: -63.954
bonds (distance) P-C4' energy: -60.354
flat angles C4'-P-C4' energy: -66.987
flat angles P-C4'-P energy: -49.809
tors. eta vs tors. theta energy: -104.705
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: 4, replica: 3
=====================================
Write number: 462
Temperature: 1.092857
Total energy: -1138.828333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.828333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.830092 (E_RNA)
where:
Base-Base interactions energy: -808.700
where: short stacking energy: -335.799
Base-Backbone interact. energy: 0.645
local terms energy: -331.775027
where:
bonds (distance) C4'-P energy: -44.910
bonds (distance) P-C4' energy: -64.242
flat angles C4'-P-C4' energy: -69.220
flat angles P-C4'-P energy: -54.488
tors. eta vs tors. theta energy: -98.915
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 462
Temperature: 1.157143
Total energy: -1067.268126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.268126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.649943 (E_RNA)
where:
Base-Base interactions energy: -754.442
where: short stacking energy: -321.295
Base-Backbone interact. energy: -1.848
local terms energy: -319.359578
where:
bonds (distance) C4'-P energy: -59.577
bonds (distance) P-C4' energy: -54.682
flat angles C4'-P-C4' energy: -72.383
flat angles P-C4'-P energy: -44.199
tors. eta vs tors. theta energy: -88.518
Dist. restrs. and SS energy: 8.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 462
Temperature: 1.221429
Total energy: -1032.871611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1032.871611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1035.942830 (E_RNA)
where:
Base-Base interactions energy: -721.289
where: short stacking energy: -285.627
Base-Backbone interact. energy: -1.323
local terms energy: -313.331389
where:
bonds (distance) C4'-P energy: -53.938
bonds (distance) P-C4' energy: -62.868
flat angles C4'-P-C4' energy: -70.168
flat angles P-C4'-P energy: -46.575
tors. eta vs tors. theta energy: -79.782
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: 7, replica: 6
=====================================
Write number: 462
Temperature: 1.285714
Total energy: -963.172979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -963.172979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -976.478938 (E_RNA)
where:
Base-Base interactions energy: -678.747
where: short stacking energy: -270.785
Base-Backbone interact. energy: -0.422
local terms energy: -297.310070
where:
bonds (distance) C4'-P energy: -64.216
bonds (distance) P-C4' energy: -63.107
flat angles C4'-P-C4' energy: -57.166
flat angles P-C4'-P energy: -42.079
tors. eta vs tors. theta energy: -70.742
Dist. restrs. and SS energy: 13.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -769.027284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -769.027284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.761759 (E_RNA)
where:
Base-Base interactions energy: -546.302
where: short stacking energy: -229.791
Base-Backbone interact. energy: 2.588
local terms energy: -241.047267
where:
bonds (distance) C4'-P energy: -38.760
bonds (distance) P-C4' energy: -47.764
flat angles C4'-P-C4' energy: -67.036
flat angles P-C4'-P energy: -32.506
tors. eta vs tors. theta energy: -54.981
Dist. restrs. and SS energy: 15.734 (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: 2
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -1233.519790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1233.519790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1234.874227 (E_RNA)
where:
Base-Base interactions energy: -860.954
where: short stacking energy: -358.426
Base-Backbone interact. energy: -0.377
local terms energy: -373.543349
where:
bonds (distance) C4'-P energy: -68.033
bonds (distance) P-C4' energy: -70.415
flat angles C4'-P-C4' energy: -75.472
flat angles P-C4'-P energy: -54.146
tors. eta vs tors. theta energy: -105.477
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: 2, replica: 7
=====================================
Write number: 463
Temperature: 0.964286
Total energy: -1221.771683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1221.771683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1223.652101 (E_RNA)
where:
Base-Base interactions energy: -861.088
where: short stacking energy: -356.023
Base-Backbone interact. energy: -0.294
local terms energy: -362.270248
where:
bonds (distance) C4'-P energy: -69.071
bonds (distance) P-C4' energy: -72.862
flat angles C4'-P-C4' energy: -75.858
flat angles P-C4'-P energy: -44.085
tors. eta vs tors. theta energy: -100.394
Dist. restrs. and SS energy: 1.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 463
Temperature: 1.028571
Total energy: -1143.953171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1143.953171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.436517 (E_RNA)
where:
Base-Base interactions energy: -790.597
where: short stacking energy: -332.930
Base-Backbone interact. energy: -1.119
local terms energy: -354.720701
where:
bonds (distance) C4'-P energy: -56.111
bonds (distance) P-C4' energy: -65.307
flat angles C4'-P-C4' energy: -75.541
flat angles P-C4'-P energy: -55.645
tors. eta vs tors. theta energy: -102.116
Dist. restrs. and SS energy: 2.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 463
Temperature: 1.092857
Total energy: -1133.579539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.579539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.935847 (E_RNA)
where:
Base-Base interactions energy: -797.399
where: short stacking energy: -333.079
Base-Backbone interact. energy: 0.962
local terms energy: -339.499140
where:
bonds (distance) C4'-P energy: -65.816
bonds (distance) P-C4' energy: -68.100
flat angles C4'-P-C4' energy: -59.266
flat angles P-C4'-P energy: -53.859
tors. eta vs tors. theta energy: -92.458
Dist. restrs. and SS energy: 2.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 463
Temperature: 1.157143
Total energy: -1072.056515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.056515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.098829 (E_RNA)
where:
Base-Base interactions energy: -727.552
where: short stacking energy: -301.568
Base-Backbone interact. energy: -1.528
local terms energy: -348.019079
where:
bonds (distance) C4'-P energy: -59.262
bonds (distance) P-C4' energy: -68.191
flat angles C4'-P-C4' energy: -75.172
flat angles P-C4'-P energy: -58.972
tors. eta vs tors. theta energy: -86.422
Dist. restrs. and SS energy: 5.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 463
Temperature: 1.221429
Total energy: -993.724241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -993.724241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.421840 (E_RNA)
where:
Base-Base interactions energy: -705.429
where: short stacking energy: -275.677
Base-Backbone interact. energy: 3.033
local terms energy: -294.025288
where:
bonds (distance) C4'-P energy: -50.642
bonds (distance) P-C4' energy: -71.484
flat angles C4'-P-C4' energy: -57.490
flat angles P-C4'-P energy: -45.059
tors. eta vs tors. theta energy: -69.350
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: 7, replica: 6
=====================================
Write number: 463
Temperature: 1.285714
Total energy: -945.332241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -945.332241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.918401 (E_RNA)
where:
Base-Base interactions energy: -674.883
where: short stacking energy: -273.015
Base-Backbone interact. energy: -0.198
local terms energy: -273.836893
where:
bonds (distance) C4'-P energy: -59.060
bonds (distance) P-C4' energy: -48.958
flat angles C4'-P-C4' energy: -60.552
flat angles P-C4'-P energy: -32.159
tors. eta vs tors. theta energy: -73.108
Dist. restrs. and SS energy: 3.586 (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: 8
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -793.889064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.889064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.521432 (E_RNA)
where:
Base-Base interactions energy: -568.660
where: short stacking energy: -214.396
Base-Backbone interact. energy: 2.286
local terms energy: -240.146771
where:
bonds (distance) C4'-P energy: -47.636
bonds (distance) P-C4' energy: -53.682
flat angles C4'-P-C4' energy: -58.309
flat angles P-C4'-P energy: -35.092
tors. eta vs tors. theta energy: -45.428
Dist. restrs. and SS energy: 12.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -1238.921923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1238.921923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1240.086518 (E_RNA)
where:
Base-Base interactions energy: -866.116
where: short stacking energy: -363.322
Base-Backbone interact. energy: -1.178
local terms energy: -372.791793
where:
bonds (distance) C4'-P energy: -64.240
bonds (distance) P-C4' energy: -68.048
flat angles C4'-P-C4' energy: -83.663
flat angles P-C4'-P energy: -53.865
tors. eta vs tors. theta energy: -102.976
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: 2, replica: 7
=====================================
Write number: 464
Temperature: 0.964286
Total energy: -1229.986317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.986317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.796012 (E_RNA)
where:
Base-Base interactions energy: -857.453
where: short stacking energy: -364.822
Base-Backbone interact. energy: -0.500
local terms energy: -373.842679
where:
bonds (distance) C4'-P energy: -68.523
bonds (distance) P-C4' energy: -65.676
flat angles C4'-P-C4' energy: -78.081
flat angles P-C4'-P energy: -56.908
tors. eta vs tors. theta energy: -104.655
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: 3, replica: 3
=====================================
Write number: 464
Temperature: 1.028571
Total energy: -1161.399270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.399270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.455872 (E_RNA)
where:
Base-Base interactions energy: -818.328
where: short stacking energy: -350.260
Base-Backbone interact. energy: -1.494
local terms energy: -343.633785
where:
bonds (distance) C4'-P energy: -59.472
bonds (distance) P-C4' energy: -63.736
flat angles C4'-P-C4' energy: -72.169
flat angles P-C4'-P energy: -56.496
tors. eta vs tors. theta energy: -91.762
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: 4, replica: 5
=====================================
Write number: 464
Temperature: 1.092857
Total energy: -1138.608957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1138.608957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1139.868571 (E_RNA)
where:
Base-Base interactions energy: -813.889
where: short stacking energy: -340.542
Base-Backbone interact. energy: -0.468
local terms energy: -325.511533
where:
bonds (distance) C4'-P energy: -49.042
bonds (distance) P-C4' energy: -70.354
flat angles C4'-P-C4' energy: -73.842
flat angles P-C4'-P energy: -39.185
tors. eta vs tors. theta energy: -93.089
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 464
Temperature: 1.157143
Total energy: -1070.097803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.097803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.533924 (E_RNA)
where:
Base-Base interactions energy: -749.270
where: short stacking energy: -308.703
Base-Backbone interact. energy: -2.685
local terms energy: -320.578889
where:
bonds (distance) C4'-P energy: -65.117
bonds (distance) P-C4' energy: -57.168
flat angles C4'-P-C4' energy: -68.471
flat angles P-C4'-P energy: -40.756
tors. eta vs tors. theta energy: -89.067
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: 6, replica: 4
=====================================
Write number: 464
Temperature: 1.221429
Total energy: -1029.495174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1029.495174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1032.854841 (E_RNA)
where:
Base-Base interactions energy: -738.204
where: short stacking energy: -298.110
Base-Backbone interact. energy: 0.238
local terms energy: -295.171816
where:
bonds (distance) C4'-P energy: -58.519
bonds (distance) P-C4' energy: -52.497
flat angles C4'-P-C4' energy: -68.504
flat angles P-C4'-P energy: -37.265
tors. eta vs tors. theta energy: -78.386
Dist. restrs. and SS energy: 3.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 464
Temperature: 1.285714
Total energy: -959.317444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -959.317444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -966.471394 (E_RNA)
where:
Base-Base interactions energy: -681.109
where: short stacking energy: -275.681
Base-Backbone interact. energy: -0.896
local terms energy: -284.466685
where:
bonds (distance) C4'-P energy: -51.979
bonds (distance) P-C4' energy: -57.584
flat angles C4'-P-C4' energy: -56.983
flat angles P-C4'-P energy: -48.066
tors. eta vs tors. theta energy: -69.854
Dist. restrs. and SS energy: 7.154 (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: 8
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -772.780746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -772.780746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.746211 (E_RNA)
where:
Base-Base interactions energy: -551.508
where: short stacking energy: -207.562
Base-Backbone interact. energy: 2.960
local terms energy: -236.198121
where:
bonds (distance) C4'-P energy: -48.376
bonds (distance) P-C4' energy: -46.958
flat angles C4'-P-C4' energy: -60.267
flat angles P-C4'-P energy: -28.441
tors. eta vs tors. theta energy: -52.156
Dist. restrs. and SS energy: 11.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -1241.969695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.969695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1243.111141 (E_RNA)
where:
Base-Base interactions energy: -884.620
where: short stacking energy: -376.214
Base-Backbone interact. energy: 0.242
local terms energy: -358.732963
where:
bonds (distance) C4'-P energy: -61.411
bonds (distance) P-C4' energy: -64.951
flat angles C4'-P-C4' energy: -80.136
flat angles P-C4'-P energy: -50.072
tors. eta vs tors. theta energy: -102.162
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: 465
Temperature: 0.964286
Total energy: -1223.461662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1223.461662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.057274 (E_RNA)
where:
Base-Base interactions energy: -853.599
where: short stacking energy: -354.266
Base-Backbone interact. energy: -1.092
local terms energy: -371.366272
where:
bonds (distance) C4'-P energy: -68.989
bonds (distance) P-C4' energy: -67.954
flat angles C4'-P-C4' energy: -79.332
flat angles P-C4'-P energy: -54.238
tors. eta vs tors. theta energy: -100.853
Dist. restrs. and SS energy: 2.596 (S_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: 465
Temperature: 1.028571
Total energy: -1145.887048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.887048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.043381 (E_RNA)
where:
Base-Base interactions energy: -801.882
where: short stacking energy: -337.031
Base-Backbone interact. energy: -0.760
local terms energy: -345.400665
where:
bonds (distance) C4'-P energy: -63.558
bonds (distance) P-C4' energy: -68.732
flat angles C4'-P-C4' energy: -74.458
flat angles P-C4'-P energy: -47.853
tors. eta vs tors. theta energy: -90.800
Dist. restrs. and SS energy: 2.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 465
Temperature: 1.092857
Total energy: -1135.418284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1135.418284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1137.077592 (E_RNA)
where:
Base-Base interactions energy: -801.751
where: short stacking energy: -333.313
Base-Backbone interact. energy: -1.556
local terms energy: -333.770382
where:
bonds (distance) C4'-P energy: -62.419
bonds (distance) P-C4' energy: -62.187
flat angles C4'-P-C4' energy: -69.286
flat angles P-C4'-P energy: -47.548
tors. eta vs tors. theta energy: -92.331
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: 5, replica: 1
=====================================
Write number: 465
Temperature: 1.157143
Total energy: -1081.537835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.537835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1083.738590 (E_RNA)
where:
Base-Base interactions energy: -759.592
where: short stacking energy: -307.882
Base-Backbone interact. energy: 0.479
local terms energy: -324.625176
where:
bonds (distance) C4'-P energy: -62.396
bonds (distance) P-C4' energy: -65.553
flat angles C4'-P-C4' energy: -69.683
flat angles P-C4'-P energy: -39.062
tors. eta vs tors. theta energy: -87.932
Dist. restrs. and SS energy: 2.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 465
Temperature: 1.221429
Total energy: -1038.028523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.028523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.962195 (E_RNA)
where:
Base-Base interactions energy: -742.455
where: short stacking energy: -294.743
Base-Backbone interact. energy: 0.848
local terms energy: -300.051930
where:
bonds (distance) C4'-P energy: -61.747
bonds (distance) P-C4' energy: -62.677
flat angles C4'-P-C4' energy: -63.300
flat angles P-C4'-P energy: -30.450
tors. eta vs tors. theta energy: -81.877
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 465
Temperature: 1.285714
Total energy: -982.632805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.632805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.171898 (E_RNA)
where:
Base-Base interactions energy: -705.634
where: short stacking energy: -294.833
Base-Backbone interact. energy: -0.576
local terms energy: -283.961480
where:
bonds (distance) C4'-P energy: -57.267
bonds (distance) P-C4' energy: -51.470
flat angles C4'-P-C4' energy: -64.173
flat angles P-C4'-P energy: -40.228
tors. eta vs tors. theta energy: -70.824
Dist. restrs. and SS energy: 7.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -754.351739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.351739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -763.662072 (E_RNA)
where:
Base-Base interactions energy: -538.806
where: short stacking energy: -215.275
Base-Backbone interact. energy: 2.949
local terms energy: -227.805451
where:
bonds (distance) C4'-P energy: -43.459
bonds (distance) P-C4' energy: -46.666
flat angles C4'-P-C4' energy: -57.082
flat angles P-C4'-P energy: -30.984
tors. eta vs tors. theta energy: -49.614
Dist. restrs. and SS energy: 9.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -1266.088999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.088999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.019106 (E_RNA)
where:
Base-Base interactions energy: -892.149
where: short stacking energy: -378.773
Base-Backbone interact. energy: -1.131
local terms energy: -373.738857
where:
bonds (distance) C4'-P energy: -65.837
bonds (distance) P-C4' energy: -62.292
flat angles C4'-P-C4' energy: -79.096
flat angles P-C4'-P energy: -55.198
tors. eta vs tors. theta energy: -111.315
Dist. restrs. and SS energy: 0.930 (S_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: 466
Temperature: 0.964286
Total energy: -1205.507149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1205.507149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.336644 (E_RNA)
where:
Base-Base interactions energy: -830.445
where: short stacking energy: -356.230
Base-Backbone interact. energy: 0.899
local terms energy: -378.790645
where:
bonds (distance) C4'-P energy: -73.341
bonds (distance) P-C4' energy: -76.102
flat angles C4'-P-C4' energy: -77.286
flat angles P-C4'-P energy: -49.014
tors. eta vs tors. theta energy: -103.047
Dist. restrs. and SS energy: 2.829 (S_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: 466
Temperature: 1.028571
Total energy: -1124.846861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1124.846861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1127.848539 (E_RNA)
where:
Base-Base interactions energy: -800.155
where: short stacking energy: -326.302
Base-Backbone interact. energy: -2.380
local terms energy: -325.313748
where:
bonds (distance) C4'-P energy: -58.124
bonds (distance) P-C4' energy: -62.658
flat angles C4'-P-C4' energy: -72.174
flat angles P-C4'-P energy: -44.648
tors. eta vs tors. theta energy: -87.710
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: 4, replica: 5
=====================================
Write number: 466
Temperature: 1.092857
Total energy: -1107.947061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.947061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.081050 (E_RNA)
where:
Base-Base interactions energy: -787.555
where: short stacking energy: -323.633
Base-Backbone interact. energy: -1.087
local terms energy: -321.439730
where:
bonds (distance) C4'-P energy: -50.874
bonds (distance) P-C4' energy: -53.543
flat angles C4'-P-C4' energy: -64.128
flat angles P-C4'-P energy: -55.904
tors. eta vs tors. theta energy: -96.991
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 466
Temperature: 1.157143
Total energy: -1050.951459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.951459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.849718 (E_RNA)
where:
Base-Base interactions energy: -753.241
where: short stacking energy: -296.402
Base-Backbone interact. energy: -1.314
local terms energy: -298.294502
where:
bonds (distance) C4'-P energy: -50.149
bonds (distance) P-C4' energy: -54.418
flat angles C4'-P-C4' energy: -62.827
flat angles P-C4'-P energy: -43.725
tors. eta vs tors. theta energy: -87.175
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: 6, replica: 1
=====================================
Write number: 466
Temperature: 1.221429
Total energy: -1025.859570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1025.859570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1028.856447 (E_RNA)
where:
Base-Base interactions energy: -737.204
where: short stacking energy: -287.577
Base-Backbone interact. energy: -0.415
local terms energy: -291.237732
where:
bonds (distance) C4'-P energy: -58.371
bonds (distance) P-C4' energy: -51.955
flat angles C4'-P-C4' energy: -68.492
flat angles P-C4'-P energy: -28.659
tors. eta vs tors. theta energy: -83.762
Dist. restrs. and SS energy: 2.997 (S_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: 466
Temperature: 1.285714
Total energy: -982.626896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.626896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -990.545229 (E_RNA)
where:
Base-Base interactions energy: -718.261
where: short stacking energy: -289.313
Base-Backbone interact. energy: 0.338
local terms energy: -272.622085
where:
bonds (distance) C4'-P energy: -53.322
bonds (distance) P-C4' energy: -47.886
flat angles C4'-P-C4' energy: -62.236
flat angles P-C4'-P energy: -40.241
tors. eta vs tors. theta energy: -68.937
Dist. restrs. and SS energy: 7.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -763.750951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -763.750951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -778.163401 (E_RNA)
where:
Base-Base interactions energy: -553.623
where: short stacking energy: -216.094
Base-Backbone interact. energy: 0.983
local terms energy: -225.523937
where:
bonds (distance) C4'-P energy: -48.011
bonds (distance) P-C4' energy: -46.671
flat angles C4'-P-C4' energy: -65.426
flat angles P-C4'-P energy: -19.501
tors. eta vs tors. theta energy: -45.915
Dist. restrs. and SS energy: 14.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -1282.977732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.977732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1286.018620 (E_RNA)
where:
Base-Base interactions energy: -899.208
where: short stacking energy: -382.908
Base-Backbone interact. energy: -2.119
local terms energy: -384.692342
where:
bonds (distance) C4'-P energy: -59.898
bonds (distance) P-C4' energy: -65.719
flat angles C4'-P-C4' energy: -84.202
flat angles P-C4'-P energy: -61.455
tors. eta vs tors. theta energy: -113.419
Dist. restrs. and SS energy: 3.041 (S_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: 467
Temperature: 0.964286
Total energy: -1181.768063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1181.768063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1183.905359 (E_RNA)
where:
Base-Base interactions energy: -841.191
where: short stacking energy: -339.318
Base-Backbone interact. energy: -1.809
local terms energy: -340.904876
where:
bonds (distance) C4'-P energy: -53.853
bonds (distance) P-C4' energy: -62.899
flat angles C4'-P-C4' energy: -74.967
flat angles P-C4'-P energy: -47.377
tors. eta vs tors. theta energy: -101.808
Dist. restrs. and SS energy: 2.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 467
Temperature: 1.028571
Total energy: -1168.415157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1168.415157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1170.513420 (E_RNA)
where:
Base-Base interactions energy: -809.776
where: short stacking energy: -346.558
Base-Backbone interact. energy: -1.135
local terms energy: -359.601738
where:
bonds (distance) C4'-P energy: -66.280
bonds (distance) P-C4' energy: -62.959
flat angles C4'-P-C4' energy: -77.284
flat angles P-C4'-P energy: -55.317
tors. eta vs tors. theta energy: -97.763
Dist. restrs. and SS energy: 2.098 (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: 5
=====================================
Write number: 467
Temperature: 1.092857
Total energy: -1104.542948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.542948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.328937 (E_RNA)
where:
Base-Base interactions energy: -795.489
where: short stacking energy: -317.310
Base-Backbone interact. energy: -0.841
local terms energy: -309.998758
where:
bonds (distance) C4'-P energy: -64.734
bonds (distance) P-C4' energy: -52.592
flat angles C4'-P-C4' energy: -58.648
flat angles P-C4'-P energy: -47.370
tors. eta vs tors. theta energy: -86.654
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: 5, replica: 4
=====================================
Write number: 467
Temperature: 1.157143
Total energy: -1073.046974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.046974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.055598 (E_RNA)
where:
Base-Base interactions energy: -763.108
where: short stacking energy: -310.953
Base-Backbone interact. energy: -0.279
local terms energy: -312.668452
where:
bonds (distance) C4'-P energy: -50.857
bonds (distance) P-C4' energy: -62.686
flat angles C4'-P-C4' energy: -68.926
flat angles P-C4'-P energy: -45.456
tors. eta vs tors. theta energy: -84.744
Dist. restrs. and SS energy: 3.009 (S_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: 467
Temperature: 1.221429
Total energy: -1060.253093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1060.253093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1064.258883 (E_RNA)
where:
Base-Base interactions energy: -741.312
where: short stacking energy: -306.949
Base-Backbone interact. energy: -1.181
local terms energy: -321.765607
where:
bonds (distance) C4'-P energy: -64.040
bonds (distance) P-C4' energy: -63.557
flat angles C4'-P-C4' energy: -69.134
flat angles P-C4'-P energy: -36.488
tors. eta vs tors. theta energy: -88.547
Dist. restrs. and SS energy: 4.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 467
Temperature: 1.285714
Total energy: -979.631750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -979.631750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -987.693894 (E_RNA)
where:
Base-Base interactions energy: -703.598
where: short stacking energy: -277.099
Base-Backbone interact. energy: 1.606
local terms energy: -285.701649
where:
bonds (distance) C4'-P energy: -51.372
bonds (distance) P-C4' energy: -64.671
flat angles C4'-P-C4' energy: -60.979
flat angles P-C4'-P energy: -25.563
tors. eta vs tors. theta energy: -83.117
Dist. restrs. and SS energy: 8.062 (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: 8
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -741.097888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -741.097888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.256182 (E_RNA)
where:
Base-Base interactions energy: -510.962
where: short stacking energy: -209.254
Base-Backbone interact. energy: 0.618
local terms energy: -253.911937
where:
bonds (distance) C4'-P energy: -53.199
bonds (distance) P-C4' energy: -62.591
flat angles C4'-P-C4' energy: -57.842
flat angles P-C4'-P energy: -31.303
tors. eta vs tors. theta energy: -48.977
Dist. restrs. and SS energy: 23.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -1289.985521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.985521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.624888 (E_RNA)
where:
Base-Base interactions energy: -908.485
where: short stacking energy: -382.494
Base-Backbone interact. energy: -1.666
local terms energy: -381.473963
where:
bonds (distance) C4'-P energy: -59.343
bonds (distance) P-C4' energy: -71.972
flat angles C4'-P-C4' energy: -78.255
flat angles P-C4'-P energy: -54.731
tors. eta vs tors. theta energy: -117.173
Dist. restrs. and SS energy: 1.639 (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: 2
=====================================
Write number: 468
Temperature: 0.964286
Total energy: -1206.630741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1206.630741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1208.125863 (E_RNA)
where:
Base-Base interactions energy: -858.218
where: short stacking energy: -357.057
Base-Backbone interact. energy: -0.247
local terms energy: -349.661182
where:
bonds (distance) C4'-P energy: -63.592
bonds (distance) P-C4' energy: -68.775
flat angles C4'-P-C4' energy: -67.160
flat angles P-C4'-P energy: -54.994
tors. eta vs tors. theta energy: -95.141
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: 3, replica: 3
=====================================
Write number: 468
Temperature: 1.028571
Total energy: -1145.002668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.002668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.745785 (E_RNA)
where:
Base-Base interactions energy: -791.778
where: short stacking energy: -332.279
Base-Backbone interact. energy: -0.819
local terms energy: -355.149293
where:
bonds (distance) C4'-P energy: -60.409
bonds (distance) P-C4' energy: -69.058
flat angles C4'-P-C4' energy: -75.349
flat angles P-C4'-P energy: -49.405
tors. eta vs tors. theta energy: -100.929
Dist. restrs. and SS energy: 2.743 (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: 5
=====================================
Write number: 468
Temperature: 1.092857
Total energy: -1090.511760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.511760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.190257 (E_RNA)
where:
Base-Base interactions energy: -772.246
where: short stacking energy: -306.746
Base-Backbone interact. energy: -1.965
local terms energy: -318.978736
where:
bonds (distance) C4'-P energy: -65.174
bonds (distance) P-C4' energy: -56.811
flat angles C4'-P-C4' energy: -66.628
flat angles P-C4'-P energy: -43.871
tors. eta vs tors. theta energy: -86.494
Dist. restrs. and SS energy: 2.678 (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: 4
=====================================
Write number: 468
Temperature: 1.157143
Total energy: -1090.373155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.373155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.189008 (E_RNA)
where:
Base-Base interactions energy: -782.395
where: short stacking energy: -337.897
Base-Backbone interact. energy: 2.051
local terms energy: -311.844132
where:
bonds (distance) C4'-P energy: -63.679
bonds (distance) P-C4' energy: -59.170
flat angles C4'-P-C4' energy: -60.872
flat angles P-C4'-P energy: -41.421
tors. eta vs tors. theta energy: -86.702
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: 6, replica: 1
=====================================
Write number: 468
Temperature: 1.221429
Total energy: -1019.631035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1019.631035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1023.223245 (E_RNA)
where:
Base-Base interactions energy: -729.068
where: short stacking energy: -290.657
Base-Backbone interact. energy: -0.140
local terms energy: -294.014874
where:
bonds (distance) C4'-P energy: -60.254
bonds (distance) P-C4' energy: -50.040
flat angles C4'-P-C4' energy: -58.687
flat angles P-C4'-P energy: -42.167
tors. eta vs tors. theta energy: -82.867
Dist. restrs. and SS energy: 3.592 (S_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: 468
Temperature: 1.285714
Total energy: -973.318580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.318580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -977.206479 (E_RNA)
where:
Base-Base interactions energy: -690.703
where: short stacking energy: -285.124
Base-Backbone interact. energy: 3.609
local terms energy: -290.112681
where:
bonds (distance) C4'-P energy: -55.727
bonds (distance) P-C4' energy: -58.618
flat angles C4'-P-C4' energy: -65.332
flat angles P-C4'-P energy: -38.788
tors. eta vs tors. theta energy: -71.648
Dist. restrs. and SS energy: 3.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -794.303719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -794.303719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -805.751828 (E_RNA)
where:
Base-Base interactions energy: -568.634
where: short stacking energy: -228.926
Base-Backbone interact. energy: 4.411
local terms energy: -241.529337
where:
bonds (distance) C4'-P energy: -51.791
bonds (distance) P-C4' energy: -59.136
flat angles C4'-P-C4' energy: -58.853
flat angles P-C4'-P energy: -25.667
tors. eta vs tors. theta energy: -46.083
Dist. restrs. and SS energy: 11.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -1274.016924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1274.016924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1275.088525 (E_RNA)
where:
Base-Base interactions energy: -900.911
where: short stacking energy: -385.984
Base-Backbone interact. energy: 1.150
local terms energy: -375.327926
where:
bonds (distance) C4'-P energy: -58.578
bonds (distance) P-C4' energy: -69.655
flat angles C4'-P-C4' energy: -78.392
flat angles P-C4'-P energy: -55.593
tors. eta vs tors. theta energy: -113.109
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: 2, replica: 2
=====================================
Write number: 469
Temperature: 0.964286
Total energy: -1220.281805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.281805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1221.538162 (E_RNA)
where:
Base-Base interactions energy: -865.573
where: short stacking energy: -353.117
Base-Backbone interact. energy: -1.341
local terms energy: -354.624362
where:
bonds (distance) C4'-P energy: -52.543
bonds (distance) P-C4' energy: -69.948
flat angles C4'-P-C4' energy: -74.766
flat angles P-C4'-P energy: -52.893
tors. eta vs tors. theta energy: -104.473
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: 3
=====================================
Write number: 469
Temperature: 1.028571
Total energy: -1128.966250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1128.966250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1131.823319 (E_RNA)
where:
Base-Base interactions energy: -794.773
where: short stacking energy: -328.856
Base-Backbone interact. energy: -1.353
local terms energy: -335.696765
where:
bonds (distance) C4'-P energy: -64.504
bonds (distance) P-C4' energy: -68.129
flat angles C4'-P-C4' energy: -64.691
flat angles P-C4'-P energy: -47.805
tors. eta vs tors. theta energy: -90.567
Dist. restrs. and SS energy: 2.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 469
Temperature: 1.092857
Total energy: -1102.148548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1102.148548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.969563 (E_RNA)
where:
Base-Base interactions energy: -780.380
where: short stacking energy: -320.462
Base-Backbone interact. energy: -0.963
local terms energy: -322.626753
where:
bonds (distance) C4'-P energy: -52.836
bonds (distance) P-C4' energy: -65.970
flat angles C4'-P-C4' energy: -68.125
flat angles P-C4'-P energy: -45.532
tors. eta vs tors. theta energy: -90.163
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: 5, replica: 5
=====================================
Write number: 469
Temperature: 1.157143
Total energy: -1071.913821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1071.913821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1073.548011 (E_RNA)
where:
Base-Base interactions energy: -751.198
where: short stacking energy: -303.970
Base-Backbone interact. energy: 0.206
local terms energy: -322.556255
where:
bonds (distance) C4'-P energy: -59.105
bonds (distance) P-C4' energy: -58.391
flat angles C4'-P-C4' energy: -73.597
flat angles P-C4'-P energy: -48.476
tors. eta vs tors. theta energy: -82.987
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: 6, replica: 1
=====================================
Write number: 469
Temperature: 1.221429
Total energy: -1022.702835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1022.702835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1025.240701 (E_RNA)
where:
Base-Base interactions energy: -736.445
where: short stacking energy: -290.074
Base-Backbone interact. energy: -0.607
local terms energy: -288.188314
where:
bonds (distance) C4'-P energy: -55.159
bonds (distance) P-C4' energy: -43.742
flat angles C4'-P-C4' energy: -66.742
flat angles P-C4'-P energy: -40.444
tors. eta vs tors. theta energy: -82.101
Dist. restrs. and SS energy: 2.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 469
Temperature: 1.285714
Total energy: -954.244696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -954.244696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -957.797411 (E_RNA)
where:
Base-Base interactions energy: -675.642
where: short stacking energy: -266.312
Base-Backbone interact. energy: 1.723
local terms energy: -283.877660
where:
bonds (distance) C4'-P energy: -45.667
bonds (distance) P-C4' energy: -54.411
flat angles C4'-P-C4' energy: -65.193
flat angles P-C4'-P energy: -50.857
tors. eta vs tors. theta energy: -67.750
Dist. restrs. and SS energy: 3.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -767.746715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -767.746715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.147998 (E_RNA)
where:
Base-Base interactions energy: -551.202
where: short stacking energy: -207.376
Base-Backbone interact. energy: 5.801
local terms energy: -234.746463
where:
bonds (distance) C4'-P energy: -51.482
bonds (distance) P-C4' energy: -69.530
flat angles C4'-P-C4' energy: -51.949
flat angles P-C4'-P energy: -17.278
tors. eta vs tors. theta energy: -44.507
Dist. restrs. and SS energy: 12.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -1289.496833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1289.496833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1291.181784 (E_RNA)
where:
Base-Base interactions energy: -902.945
where: short stacking energy: -389.846
Base-Backbone interact. energy: -2.282
local terms energy: -385.955069
where:
bonds (distance) C4'-P energy: -67.623
bonds (distance) P-C4' energy: -70.805
flat angles C4'-P-C4' energy: -77.814
flat angles P-C4'-P energy: -54.311
tors. eta vs tors. theta energy: -115.402
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: 2, replica: 2
=====================================
Write number: 470
Temperature: 0.964286
Total energy: -1188.355890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1188.355890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1190.611492 (E_RNA)
where:
Base-Base interactions energy: -815.003
where: short stacking energy: -334.157
Base-Backbone interact. energy: -1.318
local terms energy: -374.291252
where:
bonds (distance) C4'-P energy: -67.497
bonds (distance) P-C4' energy: -73.200
flat angles C4'-P-C4' energy: -80.632
flat angles P-C4'-P energy: -60.878
tors. eta vs tors. theta energy: -92.084
Dist. restrs. and SS energy: 2.256 (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: 4
=====================================
Write number: 470
Temperature: 1.028571
Total energy: -1149.952196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1149.952196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1151.828311 (E_RNA)
where:
Base-Base interactions energy: -824.412
where: short stacking energy: -351.426
Base-Backbone interact. energy: 0.082
local terms energy: -327.498240
where:
bonds (distance) C4'-P energy: -59.651
bonds (distance) P-C4' energy: -57.791
flat angles C4'-P-C4' energy: -72.995
flat angles P-C4'-P energy: -50.576
tors. eta vs tors. theta energy: -86.485
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 470
Temperature: 1.092857
Total energy: -1127.589398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.589398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1130.542266 (E_RNA)
where:
Base-Base interactions energy: -791.235
where: short stacking energy: -335.913
Base-Backbone interact. energy: -0.053
local terms energy: -339.416230
where:
bonds (distance) C4'-P energy: -46.992
bonds (distance) P-C4' energy: -63.730
flat angles C4'-P-C4' energy: -77.131
flat angles P-C4'-P energy: -54.767
tors. eta vs tors. theta energy: -96.796
Dist. restrs. and SS energy: 2.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 470
Temperature: 1.157143
Total energy: -1038.447115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.447115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.145207 (E_RNA)
where:
Base-Base interactions energy: -747.635
where: short stacking energy: -294.216
Base-Backbone interact. energy: -0.288
local terms energy: -295.222133
where:
bonds (distance) C4'-P energy: -42.296
bonds (distance) P-C4' energy: -65.735
flat angles C4'-P-C4' energy: -67.867
flat angles P-C4'-P energy: -37.352
tors. eta vs tors. theta energy: -81.973
Dist. restrs. and SS energy: 4.698 (S_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: 470
Temperature: 1.221429
Total energy: -1043.308602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1043.308602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1047.679752 (E_RNA)
where:
Base-Base interactions energy: -738.815
where: short stacking energy: -299.672
Base-Backbone interact. energy: 0.155
local terms energy: -309.019430
where:
bonds (distance) C4'-P energy: -54.068
bonds (distance) P-C4' energy: -55.864
flat angles C4'-P-C4' energy: -71.932
flat angles P-C4'-P energy: -49.290
tors. eta vs tors. theta energy: -77.866
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: 7, replica: 6
=====================================
Write number: 470
Temperature: 1.285714
Total energy: -967.902715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.902715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -971.161199 (E_RNA)
where:
Base-Base interactions energy: -687.716
where: short stacking energy: -270.482
Base-Backbone interact. energy: 0.731
local terms energy: -284.175580
where:
bonds (distance) C4'-P energy: -57.223
bonds (distance) P-C4' energy: -64.533
flat angles C4'-P-C4' energy: -55.793
flat angles P-C4'-P energy: -36.170
tors. eta vs tors. theta energy: -70.456
Dist. restrs. and SS energy: 3.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -793.363409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.363409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.993926 (E_RNA)
where:
Base-Base interactions energy: -555.155
where: short stacking energy: -220.044
Base-Backbone interact. energy: -0.862
local terms energy: -250.977226
where:
bonds (distance) C4'-P energy: -57.553
bonds (distance) P-C4' energy: -55.117
flat angles C4'-P-C4' energy: -52.169
flat angles P-C4'-P energy: -36.602
tors. eta vs tors. theta energy: -49.536
Dist. restrs. and SS energy: 13.631 (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: 471
Temperature: 0.900000
Total energy: -1264.395992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.395992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1266.187790 (E_RNA)
where:
Base-Base interactions energy: -893.568
where: short stacking energy: -370.533
Base-Backbone interact. energy: -2.198
local terms energy: -370.422346
where:
bonds (distance) C4'-P energy: -66.519
bonds (distance) P-C4' energy: -59.318
flat angles C4'-P-C4' energy: -73.282
flat angles P-C4'-P energy: -61.501
tors. eta vs tors. theta energy: -109.803
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: 2, replica: 4
=====================================
Write number: 471
Temperature: 0.964286
Total energy: -1161.371283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1161.371283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1163.409725 (E_RNA)
where:
Base-Base interactions energy: -818.755
where: short stacking energy: -348.793
Base-Backbone interact. energy: -0.049
local terms energy: -344.605658
where:
bonds (distance) C4'-P energy: -65.305
bonds (distance) P-C4' energy: -71.084
flat angles C4'-P-C4' energy: -67.599
flat angles P-C4'-P energy: -53.803
tors. eta vs tors. theta energy: -86.815
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: 2
=====================================
Write number: 471
Temperature: 1.028571
Total energy: -1183.361945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1183.361945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1185.158395 (E_RNA)
where:
Base-Base interactions energy: -832.793
where: short stacking energy: -343.860
Base-Backbone interact. energy: -0.195
local terms energy: -352.170429
where:
bonds (distance) C4'-P energy: -66.498
bonds (distance) P-C4' energy: -67.906
flat angles C4'-P-C4' energy: -67.989
flat angles P-C4'-P energy: -53.813
tors. eta vs tors. theta energy: -95.965
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: 4, replica: 1
=====================================
Write number: 471
Temperature: 1.092857
Total energy: -1114.758093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1114.758093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1117.719824 (E_RNA)
where:
Base-Base interactions energy: -782.583
where: short stacking energy: -313.927
Base-Backbone interact. energy: -0.966
local terms energy: -334.171167
where:
bonds (distance) C4'-P energy: -67.292
bonds (distance) P-C4' energy: -67.490
flat angles C4'-P-C4' energy: -64.807
flat angles P-C4'-P energy: -48.912
tors. eta vs tors. theta energy: -85.670
Dist. restrs. and SS energy: 2.962 (S_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: 471
Temperature: 1.157143
Total energy: -1072.796728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.796728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.491944 (E_RNA)
where:
Base-Base interactions energy: -757.624
where: short stacking energy: -308.901
Base-Backbone interact. energy: -1.181
local terms energy: -315.686692
where:
bonds (distance) C4'-P energy: -54.425
bonds (distance) P-C4' energy: -62.386
flat angles C4'-P-C4' energy: -68.320
flat angles P-C4'-P energy: -43.739
tors. eta vs tors. theta energy: -86.816
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: 5
=====================================
Write number: 471
Temperature: 1.221429
Total energy: -1069.713169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1069.713169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.249441 (E_RNA)
where:
Base-Base interactions energy: -759.273
where: short stacking energy: -314.237
Base-Backbone interact. energy: -0.442
local terms energy: -312.533750
where:
bonds (distance) C4'-P energy: -58.036
bonds (distance) P-C4' energy: -55.807
flat angles C4'-P-C4' energy: -70.380
flat angles P-C4'-P energy: -41.065
tors. eta vs tors. theta energy: -87.246
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: 7, replica: 6
=====================================
Write number: 471
Temperature: 1.285714
Total energy: -947.241253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -947.241253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -951.563521 (E_RNA)
where:
Base-Base interactions energy: -686.244
where: short stacking energy: -272.976
Base-Backbone interact. energy: 5.701
local terms energy: -271.020029
where:
bonds (distance) C4'-P energy: -49.062
bonds (distance) P-C4' energy: -54.518
flat angles C4'-P-C4' energy: -53.471
flat angles P-C4'-P energy: -52.524
tors. eta vs tors. theta energy: -61.444
Dist. restrs. and SS energy: 4.322 (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: 8
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -776.248857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.248857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -791.021961 (E_RNA)
where:
Base-Base interactions energy: -545.637
where: short stacking energy: -215.383
Base-Backbone interact. energy: 5.183
local terms energy: -250.567167
where:
bonds (distance) C4'-P energy: -43.918
bonds (distance) P-C4' energy: -49.976
flat angles C4'-P-C4' energy: -59.646
flat angles P-C4'-P energy: -35.594
tors. eta vs tors. theta energy: -61.435
Dist. restrs. and SS energy: 14.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -1293.393990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1293.393990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1295.514299 (E_RNA)
where:
Base-Base interactions energy: -909.119
where: short stacking energy: -377.066
Base-Backbone interact. energy: 0.184
local terms energy: -386.579106
where:
bonds (distance) C4'-P energy: -72.607
bonds (distance) P-C4' energy: -70.268
flat angles C4'-P-C4' energy: -78.055
flat angles P-C4'-P energy: -54.875
tors. eta vs tors. theta energy: -110.774
Dist. restrs. and SS energy: 2.120 (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: 4
=====================================
Write number: 472
Temperature: 0.964286
Total energy: -1162.787886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1162.787886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1164.281502 (E_RNA)
where:
Base-Base interactions energy: -826.081
where: short stacking energy: -353.377
Base-Backbone interact. energy: -0.332
local terms energy: -337.868184
where:
bonds (distance) C4'-P energy: -61.137
bonds (distance) P-C4' energy: -67.659
flat angles C4'-P-C4' energy: -68.407
flat angles P-C4'-P energy: -43.370
tors. eta vs tors. theta energy: -97.295
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: 3, replica: 2
=====================================
Write number: 472
Temperature: 1.028571
Total energy: -1186.073869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1186.073869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.351862 (E_RNA)
where:
Base-Base interactions energy: -826.860
where: short stacking energy: -339.603
Base-Backbone interact. energy: -0.577
local terms energy: -360.914500
where:
bonds (distance) C4'-P energy: -70.320
bonds (distance) P-C4' energy: -66.965
flat angles C4'-P-C4' energy: -74.836
flat angles P-C4'-P energy: -51.872
tors. eta vs tors. theta energy: -96.923
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: 4, replica: 1
=====================================
Write number: 472
Temperature: 1.092857
Total energy: -1074.649269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.649269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1077.217373 (E_RNA)
where:
Base-Base interactions energy: -763.071
where: short stacking energy: -310.888
Base-Backbone interact. energy: -0.998
local terms energy: -313.147671
where:
bonds (distance) C4'-P energy: -51.869
bonds (distance) P-C4' energy: -62.784
flat angles C4'-P-C4' energy: -66.226
flat angles P-C4'-P energy: -44.508
tors. eta vs tors. theta energy: -87.760
Dist. restrs. and SS energy: 2.568 (S_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: 472
Temperature: 1.157143
Total energy: -1068.906986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.906986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.515582 (E_RNA)
where:
Base-Base interactions energy: -753.539
where: short stacking energy: -298.579
Base-Backbone interact. energy: -0.884
local terms energy: -316.092053
where:
bonds (distance) C4'-P energy: -51.507
bonds (distance) P-C4' energy: -63.537
flat angles C4'-P-C4' energy: -72.210
flat angles P-C4'-P energy: -45.697
tors. eta vs tors. theta energy: -83.142
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: 6, replica: 3
=====================================
Write number: 472
Temperature: 1.221429
Total energy: -1053.851423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1053.851423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.379013 (E_RNA)
where:
Base-Base interactions energy: -751.660
where: short stacking energy: -296.017
Base-Backbone interact. energy: -0.431
local terms energy: -305.287695
where:
bonds (distance) C4'-P energy: -50.938
bonds (distance) P-C4' energy: -58.782
flat angles C4'-P-C4' energy: -69.321
flat angles P-C4'-P energy: -34.675
tors. eta vs tors. theta energy: -91.572
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: 472
Temperature: 1.285714
Total energy: -981.545430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -981.545430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -986.815363 (E_RNA)
where:
Base-Base interactions energy: -699.918
where: short stacking energy: -290.516
Base-Backbone interact. energy: 2.621
local terms energy: -289.519223
where:
bonds (distance) C4'-P energy: -54.561
bonds (distance) P-C4' energy: -63.898
flat angles C4'-P-C4' energy: -56.083
flat angles P-C4'-P energy: -40.235
tors. eta vs tors. theta energy: -74.742
Dist. restrs. and SS energy: 5.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -748.929772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -748.929772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -767.421485 (E_RNA)
where:
Base-Base interactions energy: -531.971
where: short stacking energy: -211.866
Base-Backbone interact. energy: -1.598
local terms energy: -233.852686
where:
bonds (distance) C4'-P energy: -45.425
bonds (distance) P-C4' energy: -61.286
flat angles C4'-P-C4' energy: -50.626
flat angles P-C4'-P energy: -28.772
tors. eta vs tors. theta energy: -47.744
Dist. restrs. and SS energy: 18.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -1269.633582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.633582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1270.883636 (E_RNA)
where:
Base-Base interactions energy: -905.332
where: short stacking energy: -367.480
Base-Backbone interact. energy: -1.369
local terms energy: -364.182914
where:
bonds (distance) C4'-P energy: -66.954
bonds (distance) P-C4' energy: -66.717
flat angles C4'-P-C4' energy: -80.924
flat angles P-C4'-P energy: -47.196
tors. eta vs tors. theta energy: -102.393
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: 4
=====================================
Write number: 473
Temperature: 0.964286
Total energy: -1172.157845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1172.157845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.239061 (E_RNA)
where:
Base-Base interactions energy: -833.522
where: short stacking energy: -350.981
Base-Backbone interact. energy: -0.131
local terms energy: -340.585807
where:
bonds (distance) C4'-P energy: -53.727
bonds (distance) P-C4' energy: -59.934
flat angles C4'-P-C4' energy: -81.409
flat angles P-C4'-P energy: -50.738
tors. eta vs tors. theta energy: -94.776
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: 3, replica: 2
=====================================
Write number: 473
Temperature: 1.028571
Total energy: -1159.287538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.287538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.783450 (E_RNA)
where:
Base-Base interactions energy: -818.290
where: short stacking energy: -340.092
Base-Backbone interact. energy: -0.353
local terms energy: -343.140602
where:
bonds (distance) C4'-P energy: -62.350
bonds (distance) P-C4' energy: -63.820
flat angles C4'-P-C4' energy: -71.154
flat angles P-C4'-P energy: -45.152
tors. eta vs tors. theta energy: -100.664
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: 5
=====================================
Write number: 473
Temperature: 1.092857
Total energy: -1092.450376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.450376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.747979 (E_RNA)
where:
Base-Base interactions energy: -776.767
where: short stacking energy: -315.761
Base-Backbone interact. energy: -0.916
local terms energy: -316.065345
where:
bonds (distance) C4'-P energy: -65.809
bonds (distance) P-C4' energy: -58.031
flat angles C4'-P-C4' energy: -68.523
flat angles P-C4'-P energy: -37.717
tors. eta vs tors. theta energy: -85.985
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: 5, replica: 1
=====================================
Write number: 473
Temperature: 1.157143
Total energy: -1064.575858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.575858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.769063 (E_RNA)
where:
Base-Base interactions energy: -749.782
where: short stacking energy: -310.120
Base-Backbone interact. energy: -1.400
local terms energy: -315.586338
where:
bonds (distance) C4'-P energy: -53.730
bonds (distance) P-C4' energy: -58.656
flat angles C4'-P-C4' energy: -62.435
flat angles P-C4'-P energy: -51.539
tors. eta vs tors. theta energy: -89.227
Dist. restrs. and SS energy: 2.193 (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: 3
=====================================
Write number: 473
Temperature: 1.221429
Total energy: -1057.870250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.870250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1062.693377 (E_RNA)
where:
Base-Base interactions energy: -745.671
where: short stacking energy: -307.115
Base-Backbone interact. energy: -0.331
local terms energy: -316.691911
where:
bonds (distance) C4'-P energy: -53.914
bonds (distance) P-C4' energy: -47.445
flat angles C4'-P-C4' energy: -70.916
flat angles P-C4'-P energy: -53.148
tors. eta vs tors. theta energy: -91.269
Dist. restrs. and SS energy: 4.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 473
Temperature: 1.285714
Total energy: -944.076554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -944.076554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.482768 (E_RNA)
where:
Base-Base interactions energy: -661.481
where: short stacking energy: -260.231
Base-Backbone interact. energy: -0.074
local terms energy: -287.927704
where:
bonds (distance) C4'-P energy: -56.362
bonds (distance) P-C4' energy: -63.691
flat angles C4'-P-C4' energy: -54.845
flat angles P-C4'-P energy: -45.748
tors. eta vs tors. theta energy: -67.282
Dist. restrs. and SS energy: 5.406 (S_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: 473
Temperature: 1.350000
Total energy: -730.659671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -730.659671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -740.592698 (E_RNA)
where:
Base-Base interactions energy: -529.621
where: short stacking energy: -188.926
Base-Backbone interact. energy: -0.638
local terms energy: -210.333966
where:
bonds (distance) C4'-P energy: -47.505
bonds (distance) P-C4' energy: -58.206
flat angles C4'-P-C4' energy: -37.407
flat angles P-C4'-P energy: -13.859
tors. eta vs tors. theta energy: -53.357
Dist. restrs. and SS energy: 9.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -1283.925694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1283.925694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1285.352980 (E_RNA)
where:
Base-Base interactions energy: -912.644
where: short stacking energy: -381.618
Base-Backbone interact. energy: -0.873
local terms energy: -371.836116
where:
bonds (distance) C4'-P energy: -65.581
bonds (distance) P-C4' energy: -71.173
flat angles C4'-P-C4' energy: -71.374
flat angles P-C4'-P energy: -51.317
tors. eta vs tors. theta energy: -112.390
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 474
Temperature: 0.964286
Total energy: -1165.636702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.636702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.570423 (E_RNA)
where:
Base-Base interactions energy: -827.697
where: short stacking energy: -346.437
Base-Backbone interact. energy: 0.342
local terms energy: -340.215773
where:
bonds (distance) C4'-P energy: -61.115
bonds (distance) P-C4' energy: -57.638
flat angles C4'-P-C4' energy: -73.095
flat angles P-C4'-P energy: -59.448
tors. eta vs tors. theta energy: -88.921
Dist. restrs. and SS energy: 1.934 (S_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: 474
Temperature: 1.028571
Total energy: -1170.099794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1170.099794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1172.688585 (E_RNA)
where:
Base-Base interactions energy: -833.927
where: short stacking energy: -354.537
Base-Backbone interact. energy: 0.643
local terms energy: -339.404568
where:
bonds (distance) C4'-P energy: -62.618
bonds (distance) P-C4' energy: -60.568
flat angles C4'-P-C4' energy: -73.352
flat angles P-C4'-P energy: -46.841
tors. eta vs tors. theta energy: -96.026
Dist. restrs. and SS energy: 2.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 474
Temperature: 1.092857
Total energy: -1092.241335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1092.241335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.756353 (E_RNA)
where:
Base-Base interactions energy: -782.195
where: short stacking energy: -321.096
Base-Backbone interact. energy: -1.188
local terms energy: -310.373145
where:
bonds (distance) C4'-P energy: -55.448
bonds (distance) P-C4' energy: -61.862
flat angles C4'-P-C4' energy: -69.753
flat angles P-C4'-P energy: -39.709
tors. eta vs tors. theta energy: -83.602
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: 5, replica: 1
=====================================
Write number: 474
Temperature: 1.157143
Total energy: -1083.030023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1083.030023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1086.718630 (E_RNA)
where:
Base-Base interactions energy: -780.392
where: short stacking energy: -329.137
Base-Backbone interact. energy: -0.051
local terms energy: -306.275554
where:
bonds (distance) C4'-P energy: -51.996
bonds (distance) P-C4' energy: -64.424
flat angles C4'-P-C4' energy: -61.622
flat angles P-C4'-P energy: -38.386
tors. eta vs tors. theta energy: -89.848
Dist. restrs. and SS energy: 3.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 474
Temperature: 1.221429
Total energy: -1041.305745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1041.305745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.947608 (E_RNA)
where:
Base-Base interactions energy: -754.360
where: short stacking energy: -314.270
Base-Backbone interact. energy: 1.438
local terms energy: -291.025255
where:
bonds (distance) C4'-P energy: -47.207
bonds (distance) P-C4' energy: -58.080
flat angles C4'-P-C4' energy: -64.087
flat angles P-C4'-P energy: -40.987
tors. eta vs tors. theta energy: -80.664
Dist. restrs. and SS energy: 2.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 474
Temperature: 1.285714
Total energy: -982.028023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -982.028023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.118916 (E_RNA)
where:
Base-Base interactions energy: -689.438
where: short stacking energy: -284.185
Base-Backbone interact. energy: -1.778
local terms energy: -292.903127
where:
bonds (distance) C4'-P energy: -43.795
bonds (distance) P-C4' energy: -62.273
flat angles C4'-P-C4' energy: -65.386
flat angles P-C4'-P energy: -51.391
tors. eta vs tors. theta energy: -70.057
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: 8, replica: 8
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -779.900996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -779.900996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.269907 (E_RNA)
where:
Base-Base interactions energy: -555.297
where: short stacking energy: -230.313
Base-Backbone interact. energy: -1.664
local terms energy: -237.309395
where:
bonds (distance) C4'-P energy: -49.328
bonds (distance) P-C4' energy: -45.789
flat angles C4'-P-C4' energy: -59.822
flat angles P-C4'-P energy: -23.988
tors. eta vs tors. theta energy: -58.383
Dist. restrs. and SS energy: 14.369 (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: 475
Temperature: 0.900000
Total energy: -1294.803265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1294.803265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1296.651360 (E_RNA)
where:
Base-Base interactions energy: -902.185
where: short stacking energy: -377.191
Base-Backbone interact. energy: -1.911
local terms energy: -392.554934
where:
bonds (distance) C4'-P energy: -67.999
bonds (distance) P-C4' energy: -68.815
flat angles C4'-P-C4' energy: -84.783
flat angles P-C4'-P energy: -60.121
tors. eta vs tors. theta energy: -110.837
Dist. restrs. and SS energy: 1.848 (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: 2
=====================================
Write number: 475
Temperature: 0.964286
Total energy: -1213.643775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1213.643775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1215.712411 (E_RNA)
where:
Base-Base interactions energy: -863.573
where: short stacking energy: -365.261
Base-Backbone interact. energy: -0.946
local terms energy: -351.193801
where:
bonds (distance) C4'-P energy: -54.369
bonds (distance) P-C4' energy: -68.727
flat angles C4'-P-C4' energy: -82.217
flat angles P-C4'-P energy: -49.913
tors. eta vs tors. theta energy: -95.969
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: 3, replica: 4
=====================================
Write number: 475
Temperature: 1.028571
Total energy: -1133.174705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.174705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.031575 (E_RNA)
where:
Base-Base interactions energy: -797.284
where: short stacking energy: -328.947
Base-Backbone interact. energy: -0.128
local terms energy: -337.619673
where:
bonds (distance) C4'-P energy: -57.377
bonds (distance) P-C4' energy: -60.302
flat angles C4'-P-C4' energy: -72.351
flat angles P-C4'-P energy: -52.985
tors. eta vs tors. theta energy: -94.604
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: 4, replica: 1
=====================================
Write number: 475
Temperature: 1.092857
Total energy: -1091.800875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.800875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1095.063952 (E_RNA)
where:
Base-Base interactions energy: -766.102
where: short stacking energy: -321.226
Base-Backbone interact. energy: -0.050
local terms energy: -328.911346
where:
bonds (distance) C4'-P energy: -52.534
bonds (distance) P-C4' energy: -62.477
flat angles C4'-P-C4' energy: -74.483
flat angles P-C4'-P energy: -46.392
tors. eta vs tors. theta energy: -93.025
Dist. restrs. and SS energy: 3.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 475
Temperature: 1.157143
Total energy: -1075.637354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.637354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.390186 (E_RNA)
where:
Base-Base interactions energy: -757.643
where: short stacking energy: -310.959
Base-Backbone interact. energy: -0.910
local terms energy: -319.837269
where:
bonds (distance) C4'-P energy: -53.809
bonds (distance) P-C4' energy: -65.376
flat angles C4'-P-C4' energy: -69.744
flat angles P-C4'-P energy: -39.991
tors. eta vs tors. theta energy: -90.919
Dist. restrs. and SS energy: 2.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 475
Temperature: 1.221429
Total energy: -1040.930964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.930964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1045.157423 (E_RNA)
where:
Base-Base interactions energy: -759.079
where: short stacking energy: -311.200
Base-Backbone interact. energy: -0.812
local terms energy: -285.266100
where:
bonds (distance) C4'-P energy: -55.271
bonds (distance) P-C4' energy: -54.677
flat angles C4'-P-C4' energy: -58.527
flat angles P-C4'-P energy: -43.844
tors. eta vs tors. theta energy: -72.947
Dist. restrs. and SS energy: 4.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 475
Temperature: 1.285714
Total energy: -976.696059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.696059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -985.047639 (E_RNA)
where:
Base-Base interactions energy: -695.684
where: short stacking energy: -283.020
Base-Backbone interact. energy: -1.262
local terms energy: -288.101747
where:
bonds (distance) C4'-P energy: -55.323
bonds (distance) P-C4' energy: -54.332
flat angles C4'-P-C4' energy: -64.543
flat angles P-C4'-P energy: -41.057
tors. eta vs tors. theta energy: -72.847
Dist. restrs. and SS energy: 8.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -761.326719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.326719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -784.324890 (E_RNA)
where:
Base-Base interactions energy: -531.574
where: short stacking energy: -218.903
Base-Backbone interact. energy: -0.753
local terms energy: -251.998348
where:
bonds (distance) C4'-P energy: -52.896
bonds (distance) P-C4' energy: -53.388
flat angles C4'-P-C4' energy: -69.486
flat angles P-C4'-P energy: -28.028
tors. eta vs tors. theta energy: -48.201
Dist. restrs. and SS energy: 22.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -1277.532172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.532172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.429769 (E_RNA)
where:
Base-Base interactions energy: -913.983
where: short stacking energy: -381.690
Base-Backbone interact. energy: -2.036
local terms energy: -362.410452
where:
bonds (distance) C4'-P energy: -62.041
bonds (distance) P-C4' energy: -65.166
flat angles C4'-P-C4' energy: -70.099
flat angles P-C4'-P energy: -54.767
tors. eta vs tors. theta energy: -110.337
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: 2
=====================================
Write number: 476
Temperature: 0.964286
Total energy: -1174.404389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1174.404389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1176.433418 (E_RNA)
where:
Base-Base interactions energy: -829.885
where: short stacking energy: -348.180
Base-Backbone interact. energy: -0.243
local terms energy: -346.305896
where:
bonds (distance) C4'-P energy: -56.714
bonds (distance) P-C4' energy: -74.021
flat angles C4'-P-C4' energy: -71.640
flat angles P-C4'-P energy: -54.650
tors. eta vs tors. theta energy: -89.281
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 476
Temperature: 1.028571
Total energy: -1147.699421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1147.699421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1149.455928 (E_RNA)
where:
Base-Base interactions energy: -817.241
where: short stacking energy: -349.831
Base-Backbone interact. energy: 1.646
local terms energy: -333.860881
where:
bonds (distance) C4'-P energy: -63.497
bonds (distance) P-C4' energy: -63.153
flat angles C4'-P-C4' energy: -68.185
flat angles P-C4'-P energy: -47.839
tors. eta vs tors. theta energy: -91.188
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: 4, replica: 1
=====================================
Write number: 476
Temperature: 1.092857
Total energy: -1095.913131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.913131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1097.773194 (E_RNA)
where:
Base-Base interactions energy: -770.506
where: short stacking energy: -313.252
Base-Backbone interact. energy: -0.379
local terms energy: -326.888350
where:
bonds (distance) C4'-P energy: -58.611
bonds (distance) P-C4' energy: -68.296
flat angles C4'-P-C4' energy: -72.390
flat angles P-C4'-P energy: -47.650
tors. eta vs tors. theta energy: -79.941
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: 5, replica: 3
=====================================
Write number: 476
Temperature: 1.157143
Total energy: -1072.727436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1072.727436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1075.961445 (E_RNA)
where:
Base-Base interactions energy: -745.381
where: short stacking energy: -319.921
Base-Backbone interact. energy: 1.638
local terms energy: -332.218173
where:
bonds (distance) C4'-P energy: -62.046
bonds (distance) P-C4' energy: -56.821
flat angles C4'-P-C4' energy: -72.090
flat angles P-C4'-P energy: -50.011
tors. eta vs tors. theta energy: -91.251
Dist. restrs. and SS energy: 3.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 476
Temperature: 1.221429
Total energy: -1037.547121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1037.547121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.542059 (E_RNA)
where:
Base-Base interactions energy: -734.272
where: short stacking energy: -309.258
Base-Backbone interact. energy: -0.793
local terms energy: -304.476898
where:
bonds (distance) C4'-P energy: -61.188
bonds (distance) P-C4' energy: -59.140
flat angles C4'-P-C4' energy: -57.986
flat angles P-C4'-P energy: -34.234
tors. eta vs tors. theta energy: -91.929
Dist. restrs. and SS energy: 1.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 476
Temperature: 1.285714
Total energy: -942.681216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -942.681216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -949.151059 (E_RNA)
where:
Base-Base interactions energy: -676.417
where: short stacking energy: -270.020
Base-Backbone interact. energy: 1.162
local terms energy: -273.895704
where:
bonds (distance) C4'-P energy: -58.364
bonds (distance) P-C4' energy: -54.907
flat angles C4'-P-C4' energy: -52.698
flat angles P-C4'-P energy: -40.904
tors. eta vs tors. theta energy: -67.023
Dist. restrs. and SS energy: 6.470 (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: 8
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -804.128515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -804.128515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -821.614024 (E_RNA)
where:
Base-Base interactions energy: -560.878
where: short stacking energy: -228.918
Base-Backbone interact. energy: -0.277
local terms energy: -260.458609
where:
bonds (distance) C4'-P energy: -52.706
bonds (distance) P-C4' energy: -63.965
flat angles C4'-P-C4' energy: -67.509
flat angles P-C4'-P energy: -23.850
tors. eta vs tors. theta energy: -52.429
Dist. restrs. and SS energy: 17.486 (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: 477
Temperature: 0.900000
Total energy: -1271.977554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1271.977554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1273.962188 (E_RNA)
where:
Base-Base interactions energy: -889.569
where: short stacking energy: -372.731
Base-Backbone interact. energy: -0.709
local terms energy: -383.684039
where:
bonds (distance) C4'-P energy: -62.013
bonds (distance) P-C4' energy: -73.193
flat angles C4'-P-C4' energy: -79.106
flat angles P-C4'-P energy: -62.340
tors. eta vs tors. theta energy: -107.032
Dist. restrs. and SS energy: 1.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 477
Temperature: 0.964286
Total energy: -1200.306453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.306453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.063127 (E_RNA)
where:
Base-Base interactions energy: -840.190
where: short stacking energy: -356.007
Base-Backbone interact. energy: -0.002
local terms energy: -361.871634
where:
bonds (distance) C4'-P energy: -62.799
bonds (distance) P-C4' energy: -66.827
flat angles C4'-P-C4' energy: -79.858
flat angles P-C4'-P energy: -52.550
tors. eta vs tors. theta energy: -99.838
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: 3, replica: 4
=====================================
Write number: 477
Temperature: 1.028571
Total energy: -1133.289453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.289453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1134.474415 (E_RNA)
where:
Base-Base interactions energy: -804.924
where: short stacking energy: -334.473
Base-Backbone interact. energy: -1.245
local terms energy: -328.305535
where:
bonds (distance) C4'-P energy: -60.150
bonds (distance) P-C4' energy: -69.242
flat angles C4'-P-C4' energy: -70.017
flat angles P-C4'-P energy: -43.191
tors. eta vs tors. theta energy: -85.705
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: 1
=====================================
Write number: 477
Temperature: 1.092857
Total energy: -1090.323819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.323819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.828580 (E_RNA)
where:
Base-Base interactions energy: -774.900
where: short stacking energy: -322.089
Base-Backbone interact. energy: -0.386
local terms energy: -319.542047
where:
bonds (distance) C4'-P energy: -66.023
bonds (distance) P-C4' energy: -59.155
flat angles C4'-P-C4' energy: -64.083
flat angles P-C4'-P energy: -40.657
tors. eta vs tors. theta energy: -89.624
Dist. restrs. and SS energy: 4.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 477
Temperature: 1.157143
Total energy: -1054.696152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.696152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.058318 (E_RNA)
where:
Base-Base interactions energy: -759.948
where: short stacking energy: -315.685
Base-Backbone interact. energy: -1.034
local terms energy: -297.076690
where:
bonds (distance) C4'-P energy: -48.372
bonds (distance) P-C4' energy: -46.914
flat angles C4'-P-C4' energy: -69.128
flat angles P-C4'-P energy: -42.127
tors. eta vs tors. theta energy: -90.536
Dist. restrs. and SS energy: 3.362 (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: 5
=====================================
Write number: 477
Temperature: 1.221429
Total energy: -1054.229968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.229968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.946937 (E_RNA)
where:
Base-Base interactions energy: -770.472
where: short stacking energy: -330.472
Base-Backbone interact. energy: 0.147
local terms energy: -286.621694
where:
bonds (distance) C4'-P energy: -38.973
bonds (distance) P-C4' energy: -56.846
flat angles C4'-P-C4' energy: -70.301
flat angles P-C4'-P energy: -39.911
tors. eta vs tors. theta energy: -80.590
Dist. restrs. and SS energy: 2.717 (S_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: 477
Temperature: 1.285714
Total energy: -921.142974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -921.142974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -928.826665 (E_RNA)
where:
Base-Base interactions energy: -646.705
where: short stacking energy: -265.658
Base-Backbone interact. energy: 1.107
local terms energy: -283.228921
where:
bonds (distance) C4'-P energy: -53.065
bonds (distance) P-C4' energy: -62.997
flat angles C4'-P-C4' energy: -56.523
flat angles P-C4'-P energy: -43.367
tors. eta vs tors. theta energy: -67.278
Dist. restrs. and SS energy: 7.684 (S_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: 477
Temperature: 1.350000
Total energy: -761.549026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.549026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -780.269403 (E_RNA)
where:
Base-Base interactions energy: -532.811
where: short stacking energy: -233.495
Base-Backbone interact. energy: -0.494
local terms energy: -246.964497
where:
bonds (distance) C4'-P energy: -63.487
bonds (distance) P-C4' energy: -38.612
flat angles C4'-P-C4' energy: -61.488
flat angles P-C4'-P energy: -27.072
tors. eta vs tors. theta energy: -56.306
Dist. restrs. and SS energy: 18.720 (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: 7
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -1266.085116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.085116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1267.711167 (E_RNA)
where:
Base-Base interactions energy: -895.448
where: short stacking energy: -361.551
Base-Backbone interact. energy: 1.704
local terms energy: -373.967260
where:
bonds (distance) C4'-P energy: -67.622
bonds (distance) P-C4' energy: -67.892
flat angles C4'-P-C4' energy: -76.620
flat angles P-C4'-P energy: -53.764
tors. eta vs tors. theta energy: -108.069
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: 2, replica: 2
=====================================
Write number: 478
Temperature: 0.964286
Total energy: -1207.224750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1207.224750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1209.490743 (E_RNA)
where:
Base-Base interactions energy: -850.906
where: short stacking energy: -356.121
Base-Backbone interact. energy: 0.179
local terms energy: -358.763647
where:
bonds (distance) C4'-P energy: -69.129
bonds (distance) P-C4' energy: -65.542
flat angles C4'-P-C4' energy: -72.640
flat angles P-C4'-P energy: -55.582
tors. eta vs tors. theta energy: -95.870
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: 3, replica: 1
=====================================
Write number: 478
Temperature: 1.028571
Total energy: -1123.284433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.284433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1126.167105 (E_RNA)
where:
Base-Base interactions energy: -797.272
where: short stacking energy: -345.419
Base-Backbone interact. energy: -0.922
local terms energy: -327.972639
where:
bonds (distance) C4'-P energy: -52.616
bonds (distance) P-C4' energy: -65.969
flat angles C4'-P-C4' energy: -63.117
flat angles P-C4'-P energy: -51.705
tors. eta vs tors. theta energy: -94.565
Dist. restrs. and SS energy: 2.883 (S_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: 478
Temperature: 1.092857
Total energy: -1097.155168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.155168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.571396 (E_RNA)
where:
Base-Base interactions energy: -788.371
where: short stacking energy: -331.872
Base-Backbone interact. energy: -0.587
local terms energy: -309.614162
where:
bonds (distance) C4'-P energy: -46.555
bonds (distance) P-C4' energy: -62.095
flat angles C4'-P-C4' energy: -70.245
flat angles P-C4'-P energy: -42.243
tors. eta vs tors. theta energy: -88.476
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: 5, replica: 3
=====================================
Write number: 478
Temperature: 1.157143
Total energy: -1049.882055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.882055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.371025 (E_RNA)
where:
Base-Base interactions energy: -728.623
where: short stacking energy: -303.611
Base-Backbone interact. energy: -1.834
local terms energy: -322.914559
where:
bonds (distance) C4'-P energy: -61.726
bonds (distance) P-C4' energy: -62.655
flat angles C4'-P-C4' energy: -71.049
flat angles P-C4'-P energy: -52.218
tors. eta vs tors. theta energy: -75.266
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: 6, replica: 5
=====================================
Write number: 478
Temperature: 1.221429
Total energy: -1049.291118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.291118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1051.780073 (E_RNA)
where:
Base-Base interactions energy: -728.942
where: short stacking energy: -290.104
Base-Backbone interact. energy: -1.074
local terms energy: -321.763934
where:
bonds (distance) C4'-P energy: -60.762
bonds (distance) P-C4' energy: -62.373
flat angles C4'-P-C4' energy: -63.915
flat angles P-C4'-P energy: -49.412
tors. eta vs tors. theta energy: -85.302
Dist. restrs. and SS energy: 2.489 (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: 478
Temperature: 1.285714
Total energy: -916.267207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -916.267207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -920.793366 (E_RNA)
where:
Base-Base interactions energy: -657.960
where: short stacking energy: -255.011
Base-Backbone interact. energy: 3.151
local terms energy: -265.984069
where:
bonds (distance) C4'-P energy: -57.127
bonds (distance) P-C4' energy: -47.282
flat angles C4'-P-C4' energy: -60.789
flat angles P-C4'-P energy: -41.097
tors. eta vs tors. theta energy: -59.689
Dist. restrs. and SS energy: 4.526 (S_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: 478
Temperature: 1.350000
Total energy: -761.485930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -761.485930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -777.944036 (E_RNA)
where:
Base-Base interactions energy: -536.792
where: short stacking energy: -211.304
Base-Backbone interact. energy: 3.614
local terms energy: -244.765645
where:
bonds (distance) C4'-P energy: -54.339
bonds (distance) P-C4' energy: -57.387
flat angles C4'-P-C4' energy: -59.312
flat angles P-C4'-P energy: -19.036
tors. eta vs tors. theta energy: -54.692
Dist. restrs. and SS energy: 16.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -1269.847499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1269.847499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.630545 (E_RNA)
where:
Base-Base interactions energy: -882.081
where: short stacking energy: -371.310
Base-Backbone interact. energy: -0.824
local terms energy: -388.725804
where:
bonds (distance) C4'-P energy: -70.257
bonds (distance) P-C4' energy: -73.103
flat angles C4'-P-C4' energy: -76.957
flat angles P-C4'-P energy: -58.540
tors. eta vs tors. theta energy: -109.869
Dist. restrs. and SS energy: 1.783 (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: 1
=====================================
Write number: 479
Temperature: 0.964286
Total energy: -1171.332867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1171.332867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1174.187350 (E_RNA)
where:
Base-Base interactions energy: -805.924
where: short stacking energy: -342.366
Base-Backbone interact. energy: -0.501
local terms energy: -367.762489
where:
bonds (distance) C4'-P energy: -64.853
bonds (distance) P-C4' energy: -71.881
flat angles C4'-P-C4' energy: -74.361
flat angles P-C4'-P energy: -56.815
tors. eta vs tors. theta energy: -99.852
Dist. restrs. and SS energy: 2.854 (S_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: 479
Temperature: 1.028571
Total energy: -1204.038855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1204.038855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.290334 (E_RNA)
where:
Base-Base interactions energy: -848.225
where: short stacking energy: -359.887
Base-Backbone interact. energy: -0.362
local terms energy: -356.703027
where:
bonds (distance) C4'-P energy: -63.416
bonds (distance) P-C4' energy: -66.814
flat angles C4'-P-C4' energy: -72.862
flat angles P-C4'-P energy: -51.739
tors. eta vs tors. theta energy: -101.872
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: 4
=====================================
Write number: 479
Temperature: 1.092857
Total energy: -1093.065110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.065110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.598802 (E_RNA)
where:
Base-Base interactions energy: -752.393
where: short stacking energy: -314.335
Base-Backbone interact. energy: -0.922
local terms energy: -343.283952
where:
bonds (distance) C4'-P energy: -70.473
bonds (distance) P-C4' energy: -66.135
flat angles C4'-P-C4' energy: -71.139
flat angles P-C4'-P energy: -45.960
tors. eta vs tors. theta energy: -89.577
Dist. restrs. and SS energy: 3.534 (S_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: 479
Temperature: 1.157143
Total energy: -1076.398478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.398478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.599231 (E_RNA)
where:
Base-Base interactions energy: -740.373
where: short stacking energy: -316.616
Base-Backbone interact. energy: -0.472
local terms energy: -338.754307
where:
bonds (distance) C4'-P energy: -43.655
bonds (distance) P-C4' energy: -74.821
flat angles C4'-P-C4' energy: -73.649
flat angles P-C4'-P energy: -55.607
tors. eta vs tors. theta energy: -91.023
Dist. restrs. and SS energy: 3.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 479
Temperature: 1.221429
Total energy: -1027.665738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.665738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1031.186229 (E_RNA)
where:
Base-Base interactions energy: -744.806
where: short stacking energy: -299.342
Base-Backbone interact. energy: -0.553
local terms energy: -285.826300
where:
bonds (distance) C4'-P energy: -58.014
bonds (distance) P-C4' energy: -56.984
flat angles C4'-P-C4' energy: -54.833
flat angles P-C4'-P energy: -37.771
tors. eta vs tors. theta energy: -78.224
Dist. restrs. and SS energy: 3.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 479
Temperature: 1.285714
Total energy: -976.100947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -976.100947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -981.773338 (E_RNA)
where:
Base-Base interactions energy: -709.427
where: short stacking energy: -277.597
Base-Backbone interact. energy: 2.871
local terms energy: -275.217424
where:
bonds (distance) C4'-P energy: -52.143
bonds (distance) P-C4' energy: -36.265
flat angles C4'-P-C4' energy: -70.940
flat angles P-C4'-P energy: -47.841
tors. eta vs tors. theta energy: -68.028
Dist. restrs. and SS energy: 5.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -775.535130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -775.535130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -802.094346 (E_RNA)
where:
Base-Base interactions energy: -558.202
where: short stacking energy: -237.588
Base-Backbone interact. energy: 3.362
local terms energy: -247.254209
where:
bonds (distance) C4'-P energy: -40.482
bonds (distance) P-C4' energy: -53.569
flat angles C4'-P-C4' energy: -53.052
flat angles P-C4'-P energy: -37.232
tors. eta vs tors. theta energy: -62.920
Dist. restrs. and SS energy: 26.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -1275.126476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1275.126476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.756455 (E_RNA)
where:
Base-Base interactions energy: -904.856
where: short stacking energy: -377.960
Base-Backbone interact. energy: 0.336
local terms energy: -372.236760
where:
bonds (distance) C4'-P energy: -65.302
bonds (distance) P-C4' energy: -75.863
flat angles C4'-P-C4' energy: -67.376
flat angles P-C4'-P energy: -53.614
tors. eta vs tors. theta energy: -110.082
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: 2, replica: 1
=====================================
Write number: 480
Temperature: 0.964286
Total energy: -1184.137662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1184.137662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1187.102636 (E_RNA)
where:
Base-Base interactions energy: -819.594
where: short stacking energy: -363.085
Base-Backbone interact. energy: -0.226
local terms energy: -367.282757
where:
bonds (distance) C4'-P energy: -70.882
bonds (distance) P-C4' energy: -71.839
flat angles C4'-P-C4' energy: -71.897
flat angles P-C4'-P energy: -46.532
tors. eta vs tors. theta energy: -106.133
Dist. restrs. and SS energy: 2.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 480
Temperature: 1.028571
Total energy: -1159.475067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1159.475067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1161.907189 (E_RNA)
where:
Base-Base interactions energy: -832.255
where: short stacking energy: -346.285
Base-Backbone interact. energy: -0.079
local terms energy: -329.573416
where:
bonds (distance) C4'-P energy: -60.897
bonds (distance) P-C4' energy: -52.605
flat angles C4'-P-C4' energy: -77.723
flat angles P-C4'-P energy: -43.016
tors. eta vs tors. theta energy: -95.332
Dist. restrs. and SS energy: 2.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 480
Temperature: 1.092857
Total energy: -1123.362647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.362647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.614124 (E_RNA)
where:
Base-Base interactions energy: -775.139
where: short stacking energy: -322.050
Base-Backbone interact. energy: -0.183
local terms energy: -350.292179
where:
bonds (distance) C4'-P energy: -67.553
bonds (distance) P-C4' energy: -69.448
flat angles C4'-P-C4' energy: -68.176
flat angles P-C4'-P energy: -50.497
tors. eta vs tors. theta energy: -94.619
Dist. restrs. and SS energy: 2.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 480
Temperature: 1.157143
Total energy: -1064.886646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1064.886646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1066.189690 (E_RNA)
where:
Base-Base interactions energy: -760.876
where: short stacking energy: -310.072
Base-Backbone interact. energy: 0.365
local terms energy: -305.679071
where:
bonds (distance) C4'-P energy: -44.697
bonds (distance) P-C4' energy: -61.884
flat angles C4'-P-C4' energy: -71.537
flat angles P-C4'-P energy: -44.197
tors. eta vs tors. theta energy: -83.364
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: 6, replica: 3
=====================================
Write number: 480
Temperature: 1.221429
Total energy: -1027.799230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1027.799230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1033.454949 (E_RNA)
where:
Base-Base interactions energy: -713.175
where: short stacking energy: -308.197
Base-Backbone interact. energy: -0.587
local terms energy: -319.692922
where:
bonds (distance) C4'-P energy: -55.473
bonds (distance) P-C4' energy: -59.794
flat angles C4'-P-C4' energy: -70.096
flat angles P-C4'-P energy: -50.549
tors. eta vs tors. theta energy: -83.781
Dist. restrs. and SS energy: 5.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 480
Temperature: 1.285714
Total energy: -962.996582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -962.996582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.879889 (E_RNA)
where:
Base-Base interactions energy: -686.265
where: short stacking energy: -285.931
Base-Backbone interact. energy: -0.865
local terms energy: -283.750019
where:
bonds (distance) C4'-P energy: -52.979
bonds (distance) P-C4' energy: -59.541
flat angles C4'-P-C4' energy: -59.808
flat angles P-C4'-P energy: -43.457
tors. eta vs tors. theta energy: -67.965
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: 8, replica: 8
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -793.559097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -793.559097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.731253 (E_RNA)
where:
Base-Base interactions energy: -547.197
where: short stacking energy: -218.590
Base-Backbone interact. energy: -0.834
local terms energy: -258.700479
where:
bonds (distance) C4'-P energy: -52.842
bonds (distance) P-C4' energy: -59.300
flat angles C4'-P-C4' energy: -59.749
flat angles P-C4'-P energy: -37.116
tors. eta vs tors. theta energy: -49.693
Dist. restrs. and SS energy: 13.172 (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: 7
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -1276.767842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1276.767842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1278.221610 (E_RNA)
where:
Base-Base interactions energy: -894.500
where: short stacking energy: -385.872
Base-Backbone interact. energy: -0.563
local terms energy: -383.159094
where:
bonds (distance) C4'-P energy: -64.141
bonds (distance) P-C4' energy: -76.448
flat angles C4'-P-C4' energy: -79.802
flat angles P-C4'-P energy: -52.504
tors. eta vs tors. theta energy: -110.265
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: 2, replica: 1
=====================================
Write number: 481
Temperature: 0.964286
Total energy: -1185.783555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1185.783555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1188.379973 (E_RNA)
where:
Base-Base interactions energy: -819.082
where: short stacking energy: -347.725
Base-Backbone interact. energy: -0.390
local terms energy: -368.907965
where:
bonds (distance) C4'-P energy: -60.560
bonds (distance) P-C4' energy: -72.023
flat angles C4'-P-C4' energy: -79.856
flat angles P-C4'-P energy: -56.297
tors. eta vs tors. theta energy: -100.171
Dist. restrs. and SS energy: 2.596 (S_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: 481
Temperature: 1.028571
Total energy: -1167.168027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1167.168027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1169.403103 (E_RNA)
where:
Base-Base interactions energy: -835.946
where: short stacking energy: -353.835
Base-Backbone interact. energy: -0.922
local terms energy: -332.535067
where:
bonds (distance) C4'-P energy: -59.387
bonds (distance) P-C4' energy: -64.496
flat angles C4'-P-C4' energy: -75.372
flat angles P-C4'-P energy: -40.427
tors. eta vs tors. theta energy: -92.853
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: 4, replica: 4
=====================================
Write number: 481
Temperature: 1.092857
Total energy: -1100.249604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.249604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.696416 (E_RNA)
where:
Base-Base interactions energy: -764.444
where: short stacking energy: -320.649
Base-Backbone interact. energy: -0.124
local terms energy: -339.842548
where:
bonds (distance) C4'-P energy: -71.769
bonds (distance) P-C4' energy: -71.277
flat angles C4'-P-C4' energy: -63.952
flat angles P-C4'-P energy: -45.013
tors. eta vs tors. theta energy: -87.831
Dist. restrs. and SS energy: 1.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.714 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 481
Temperature: 1.157143
Total energy: -1079.946641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1079.946641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.535155 (E_RNA)
where:
Base-Base interactions energy: -768.540
where: short stacking energy: -317.305
Base-Backbone interact. energy: -0.656
local terms energy: -313.338570
where:
bonds (distance) C4'-P energy: -52.489
bonds (distance) P-C4' energy: -60.234
flat angles C4'-P-C4' energy: -65.604
flat angles P-C4'-P energy: -41.581
tors. eta vs tors. theta energy: -93.430
Dist. restrs. and SS energy: 2.589 (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: 3
=====================================
Write number: 481
Temperature: 1.221429
Total energy: -1050.880025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1050.880025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1056.676738 (E_RNA)
where:
Base-Base interactions energy: -738.472
where: short stacking energy: -322.136
Base-Backbone interact. energy: -0.013
local terms energy: -318.191367
where:
bonds (distance) C4'-P energy: -55.388
bonds (distance) P-C4' energy: -57.976
flat angles C4'-P-C4' energy: -67.040
flat angles P-C4'-P energy: -46.921
tors. eta vs tors. theta energy: -90.867
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: 7, replica: 6
=====================================
Write number: 481
Temperature: 1.285714
Total energy: -977.369169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -977.369169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -980.162551 (E_RNA)
where:
Base-Base interactions energy: -689.767
where: short stacking energy: -283.357
Base-Backbone interact. energy: 1.976
local terms energy: -292.371861
where:
bonds (distance) C4'-P energy: -62.670
bonds (distance) P-C4' energy: -48.977
flat angles C4'-P-C4' energy: -67.031
flat angles P-C4'-P energy: -40.904
tors. eta vs tors. theta energy: -72.789
Dist. restrs. and SS energy: 2.793 (S_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: 481
Temperature: 1.350000
Total energy: -746.363732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -746.363732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -766.625227 (E_RNA)
where:
Base-Base interactions energy: -529.041
where: short stacking energy: -193.275
Base-Backbone interact. energy: -1.006
local terms energy: -236.578337
where:
bonds (distance) C4'-P energy: -48.841
bonds (distance) P-C4' energy: -45.563
flat angles C4'-P-C4' energy: -59.446
flat angles P-C4'-P energy: -31.576
tors. eta vs tors. theta energy: -51.152
Dist. restrs. and SS energy: 20.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -1259.507713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.507713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.257461 (E_RNA)
where:
Base-Base interactions energy: -898.542
where: short stacking energy: -373.804
Base-Backbone interact. energy: -1.385
local terms energy: -361.330475
where:
bonds (distance) C4'-P energy: -64.065
bonds (distance) P-C4' energy: -59.555
flat angles C4'-P-C4' energy: -77.448
flat angles P-C4'-P energy: -51.540
tors. eta vs tors. theta energy: -108.723
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: 2, replica: 1
=====================================
Write number: 482
Temperature: 0.964286
Total energy: -1165.418571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1165.418571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1167.732603 (E_RNA)
where:
Base-Base interactions energy: -812.220
where: short stacking energy: -344.246
Base-Backbone interact. energy: -2.100
local terms energy: -353.412594
where:
bonds (distance) C4'-P energy: -56.088
bonds (distance) P-C4' energy: -66.781
flat angles C4'-P-C4' energy: -71.153
flat angles P-C4'-P energy: -60.561
tors. eta vs tors. theta energy: -98.829
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: 3, replica: 2
=====================================
Write number: 482
Temperature: 1.028571
Total energy: -1157.385772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1157.385772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1159.663779 (E_RNA)
where:
Base-Base interactions energy: -820.315
where: short stacking energy: -337.094
Base-Backbone interact. energy: -0.033
local terms energy: -339.316062
where:
bonds (distance) C4'-P energy: -56.189
bonds (distance) P-C4' energy: -70.034
flat angles C4'-P-C4' energy: -77.225
flat angles P-C4'-P energy: -41.054
tors. eta vs tors. theta energy: -94.814
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: 4, replica: 4
=====================================
Write number: 482
Temperature: 1.092857
Total energy: -1080.213084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1080.213084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.500110 (E_RNA)
where:
Base-Base interactions energy: -766.507
where: short stacking energy: -318.099
Base-Backbone interact. energy: -0.538
local terms energy: -315.455823
where:
bonds (distance) C4'-P energy: -65.095
bonds (distance) P-C4' energy: -62.039
flat angles C4'-P-C4' energy: -60.113
flat angles P-C4'-P energy: -42.547
tors. eta vs tors. theta energy: -85.662
Dist. restrs. and SS energy: 2.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 482
Temperature: 1.157143
Total energy: -1091.262487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1091.262487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1093.639209 (E_RNA)
where:
Base-Base interactions energy: -780.034
where: short stacking energy: -329.435
Base-Backbone interact. energy: -0.848
local terms energy: -312.756774
where:
bonds (distance) C4'-P energy: -65.188
bonds (distance) P-C4' energy: -53.037
flat angles C4'-P-C4' energy: -65.165
flat angles P-C4'-P energy: -38.202
tors. eta vs tors. theta energy: -91.165
Dist. restrs. and SS energy: 2.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 482
Temperature: 1.221429
Total energy: -1038.128125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1038.128125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1041.422073 (E_RNA)
where:
Base-Base interactions energy: -723.632
where: short stacking energy: -299.446
Base-Backbone interact. energy: 1.349
local terms energy: -319.139186
where:
bonds (distance) C4'-P energy: -51.943
bonds (distance) P-C4' energy: -53.984
flat angles C4'-P-C4' energy: -70.676
flat angles P-C4'-P energy: -46.970
tors. eta vs tors. theta energy: -95.565
Dist. restrs. and SS energy: 3.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 482
Temperature: 1.285714
Total energy: -998.783347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -998.783347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1002.387594 (E_RNA)
where:
Base-Base interactions energy: -698.896
where: short stacking energy: -282.185
Base-Backbone interact. energy: -0.910
local terms energy: -302.582349
where:
bonds (distance) C4'-P energy: -49.251
bonds (distance) P-C4' energy: -70.353
flat angles C4'-P-C4' energy: -65.845
flat angles P-C4'-P energy: -42.780
tors. eta vs tors. theta energy: -74.353
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: 8, replica: 8
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -749.926338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -749.926338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -772.305031 (E_RNA)
where:
Base-Base interactions energy: -523.289
where: short stacking energy: -214.193
Base-Backbone interact. energy: 1.310
local terms energy: -250.325608
where:
bonds (distance) C4'-P energy: -54.295
bonds (distance) P-C4' energy: -51.222
flat angles C4'-P-C4' energy: -56.256
flat angles P-C4'-P energy: -33.997
tors. eta vs tors. theta energy: -54.556
Dist. restrs. and SS energy: 22.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -1259.562900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1259.562900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1261.653379 (E_RNA)
where:
Base-Base interactions energy: -870.232
where: short stacking energy: -366.288
Base-Backbone interact. energy: -1.546
local terms energy: -389.876167
where:
bonds (distance) C4'-P energy: -62.707
bonds (distance) P-C4' energy: -76.774
flat angles C4'-P-C4' energy: -82.986
flat angles P-C4'-P energy: -59.463
tors. eta vs tors. theta energy: -107.946
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: 2, replica: 2
=====================================
Write number: 483
Temperature: 0.964286
Total energy: -1195.549377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1195.549377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1197.279546 (E_RNA)
where:
Base-Base interactions energy: -854.773
where: short stacking energy: -362.909
Base-Backbone interact. energy: 2.652
local terms energy: -345.158552
where:
bonds (distance) C4'-P energy: -59.931
bonds (distance) P-C4' energy: -62.985
flat angles C4'-P-C4' energy: -75.081
flat angles P-C4'-P energy: -55.126
tors. eta vs tors. theta energy: -92.035
Dist. restrs. and SS energy: 1.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 483
Temperature: 1.028571
Total energy: -1151.714136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1151.714136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1154.235950 (E_RNA)
where:
Base-Base interactions energy: -796.461
where: short stacking energy: -336.840
Base-Backbone interact. energy: -1.003
local terms energy: -356.771462
where:
bonds (distance) C4'-P energy: -66.810
bonds (distance) P-C4' energy: -66.948
flat angles C4'-P-C4' energy: -74.513
flat angles P-C4'-P energy: -53.288
tors. eta vs tors. theta energy: -95.212
Dist. restrs. and SS energy: 2.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 483
Temperature: 1.092857
Total energy: -1087.565588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1087.565588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.235156 (E_RNA)
where:
Base-Base interactions energy: -773.280
where: short stacking energy: -312.795
Base-Backbone interact. energy: -0.216
local terms energy: -316.738931
where:
bonds (distance) C4'-P energy: -62.840
bonds (distance) P-C4' energy: -58.139
flat angles C4'-P-C4' energy: -69.758
flat angles P-C4'-P energy: -41.865
tors. eta vs tors. theta energy: -84.136
Dist. restrs. and SS energy: 2.670 (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: 4
=====================================
Write number: 483
Temperature: 1.157143
Total energy: -1068.767713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.767713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.394204 (E_RNA)
where:
Base-Base interactions energy: -774.297
where: short stacking energy: -314.369
Base-Backbone interact. energy: 0.151
local terms energy: -296.248577
where:
bonds (distance) C4'-P energy: -51.365
bonds (distance) P-C4' energy: -55.555
flat angles C4'-P-C4' energy: -61.907
flat angles P-C4'-P energy: -44.957
tors. eta vs tors. theta energy: -82.464
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: 6, replica: 3
=====================================
Write number: 483
Temperature: 1.221429
Total energy: -1034.348105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1034.348105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1039.790255 (E_RNA)
where:
Base-Base interactions energy: -742.503
where: short stacking energy: -299.092
Base-Backbone interact. energy: -2.039
local terms energy: -295.248359
where:
bonds (distance) C4'-P energy: -45.787
bonds (distance) P-C4' energy: -62.121
flat angles C4'-P-C4' energy: -59.860
flat angles P-C4'-P energy: -36.191
tors. eta vs tors. theta energy: -91.289
Dist. restrs. and SS energy: 5.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 483
Temperature: 1.285714
Total energy: -948.968102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -948.968102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.690238 (E_RNA)
where:
Base-Base interactions energy: -663.896
where: short stacking energy: -265.065
Base-Backbone interact. energy: 1.423
local terms energy: -294.216642
where:
bonds (distance) C4'-P energy: -63.250
bonds (distance) P-C4' energy: -52.668
flat angles C4'-P-C4' energy: -68.649
flat angles P-C4'-P energy: -42.917
tors. eta vs tors. theta energy: -66.734
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: 8, replica: 8
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -754.891062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -754.891062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -773.444398 (E_RNA)
where:
Base-Base interactions energy: -530.128
where: short stacking energy: -215.214
Base-Backbone interact. energy: 2.332
local terms energy: -245.648829
where:
bonds (distance) C4'-P energy: -48.757
bonds (distance) P-C4' energy: -62.813
flat angles C4'-P-C4' energy: -53.218
flat angles P-C4'-P energy: -29.553
tors. eta vs tors. theta energy: -51.308
Dist. restrs. and SS energy: 18.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -1261.558478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.558478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.915229 (E_RNA)
where:
Base-Base interactions energy: -885.445
where: short stacking energy: -365.150
Base-Backbone interact. energy: 0.428
local terms energy: -377.898763
where:
bonds (distance) C4'-P energy: -65.656
bonds (distance) P-C4' energy: -67.505
flat angles C4'-P-C4' energy: -82.963
flat angles P-C4'-P energy: -54.111
tors. eta vs tors. theta energy: -107.665
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: 2, replica: 2
=====================================
Write number: 484
Temperature: 0.964286
Total energy: -1209.531468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1209.531468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1211.602768 (E_RNA)
where:
Base-Base interactions energy: -854.986
where: short stacking energy: -356.002
Base-Backbone interact. energy: -1.032
local terms energy: -355.584621
where:
bonds (distance) C4'-P energy: -65.681
bonds (distance) P-C4' energy: -64.007
flat angles C4'-P-C4' energy: -78.239
flat angles P-C4'-P energy: -50.073
tors. eta vs tors. theta energy: -97.584
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: 3, replica: 1
=====================================
Write number: 484
Temperature: 1.028571
Total energy: -1121.776728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1121.776728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1124.126980 (E_RNA)
where:
Base-Base interactions energy: -797.189
where: short stacking energy: -331.109
Base-Backbone interact. energy: -0.920
local terms energy: -326.018004
where:
bonds (distance) C4'-P energy: -51.152
bonds (distance) P-C4' energy: -56.222
flat angles C4'-P-C4' energy: -75.176
flat angles P-C4'-P energy: -51.275
tors. eta vs tors. theta energy: -92.192
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: 4, replica: 5
=====================================
Write number: 484
Temperature: 1.092857
Total energy: -1090.892957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.892957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1094.010125 (E_RNA)
where:
Base-Base interactions energy: -767.158
where: short stacking energy: -341.022
Base-Backbone interact. energy: -0.574
local terms energy: -326.277788
where:
bonds (distance) C4'-P energy: -60.388
bonds (distance) P-C4' energy: -57.044
flat angles C4'-P-C4' energy: -71.394
flat angles P-C4'-P energy: -45.780
tors. eta vs tors. theta energy: -91.672
Dist. restrs. and SS energy: 3.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 484
Temperature: 1.157143
Total energy: -1049.934620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.934620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1053.570290 (E_RNA)
where:
Base-Base interactions energy: -735.223
where: short stacking energy: -299.330
Base-Backbone interact. energy: -0.821
local terms energy: -317.526024
where:
bonds (distance) C4'-P energy: -61.108
bonds (distance) P-C4' energy: -56.377
flat angles C4'-P-C4' energy: -67.483
flat angles P-C4'-P energy: -45.677
tors. eta vs tors. theta energy: -86.882
Dist. restrs. and SS energy: 3.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 484
Temperature: 1.221429
Total energy: -1048.618913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.618913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.446409 (E_RNA)
where:
Base-Base interactions energy: -761.363
where: short stacking energy: -302.469
Base-Backbone interact. energy: -0.467
local terms energy: -288.616916
where:
bonds (distance) C4'-P energy: -58.652
bonds (distance) P-C4' energy: -43.525
flat angles C4'-P-C4' energy: -56.580
flat angles P-C4'-P energy: -41.545
tors. eta vs tors. theta energy: -88.316
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: 7, replica: 6
=====================================
Write number: 484
Temperature: 1.285714
Total energy: -943.295778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -943.295778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -953.953299 (E_RNA)
where:
Base-Base interactions energy: -670.132
where: short stacking energy: -275.680
Base-Backbone interact. energy: -0.355
local terms energy: -283.466119
where:
bonds (distance) C4'-P energy: -53.375
bonds (distance) P-C4' energy: -57.676
flat angles C4'-P-C4' energy: -59.355
flat angles P-C4'-P energy: -45.861
tors. eta vs tors. theta energy: -67.199
Dist. restrs. and SS energy: 10.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -770.176987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -770.176987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.921099 (E_RNA)
where:
Base-Base interactions energy: -535.992
where: short stacking energy: -224.595
Base-Backbone interact. energy: -0.870
local terms energy: -256.058657
where:
bonds (distance) C4'-P energy: -37.353
bonds (distance) P-C4' energy: -69.194
flat angles C4'-P-C4' energy: -61.671
flat angles P-C4'-P energy: -36.360
tors. eta vs tors. theta energy: -51.480
Dist. restrs. and SS energy: 22.744 (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: 7
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -1256.174830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.174830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1257.707994 (E_RNA)
where:
Base-Base interactions energy: -887.083
where: short stacking energy: -379.433
Base-Backbone interact. energy: 0.228
local terms energy: -370.853052
where:
bonds (distance) C4'-P energy: -70.059
bonds (distance) P-C4' energy: -60.940
flat angles C4'-P-C4' energy: -77.067
flat angles P-C4'-P energy: -54.049
tors. eta vs tors. theta energy: -108.738
Dist. restrs. and SS energy: 1.533 (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: 2
=====================================
Write number: 485
Temperature: 0.964286
Total energy: -1199.383352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1199.383352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1201.364627 (E_RNA)
where:
Base-Base interactions energy: -839.882
where: short stacking energy: -352.276
Base-Backbone interact. energy: -0.584
local terms energy: -360.898349
where:
bonds (distance) C4'-P energy: -64.147
bonds (distance) P-C4' energy: -68.273
flat angles C4'-P-C4' energy: -78.583
flat angles P-C4'-P energy: -54.830
tors. eta vs tors. theta energy: -95.066
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: 3, replica: 1
=====================================
Write number: 485
Temperature: 1.028571
Total energy: -1144.690875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.690875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1147.346454 (E_RNA)
where:
Base-Base interactions energy: -812.918
where: short stacking energy: -343.658
Base-Backbone interact. energy: 0.962
local terms energy: -335.390398
where:
bonds (distance) C4'-P energy: -57.132
bonds (distance) P-C4' energy: -60.220
flat angles C4'-P-C4' energy: -72.007
flat angles P-C4'-P energy: -52.861
tors. eta vs tors. theta energy: -93.170
Dist. restrs. and SS energy: 2.656 (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: 5
=====================================
Write number: 485
Temperature: 1.092857
Total energy: -1089.805191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1089.805191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.448310 (E_RNA)
where:
Base-Base interactions energy: -751.498
where: short stacking energy: -292.136
Base-Backbone interact. energy: -0.281
local terms energy: -340.669737
where:
bonds (distance) C4'-P energy: -60.510
bonds (distance) P-C4' energy: -70.651
flat angles C4'-P-C4' energy: -70.861
flat angles P-C4'-P energy: -55.238
tors. eta vs tors. theta energy: -83.411
Dist. restrs. and SS energy: 2.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 485
Temperature: 1.157143
Total energy: -1016.233825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1016.233825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1020.787105 (E_RNA)
where:
Base-Base interactions energy: -716.068
where: short stacking energy: -288.627
Base-Backbone interact. energy: 0.250
local terms energy: -304.969077
where:
bonds (distance) C4'-P energy: -45.087
bonds (distance) P-C4' energy: -59.983
flat angles C4'-P-C4' energy: -70.035
flat angles P-C4'-P energy: -47.237
tors. eta vs tors. theta energy: -82.627
Dist. restrs. and SS energy: 4.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 485
Temperature: 1.221429
Total energy: -1028.209121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1028.209121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1030.006816 (E_RNA)
where:
Base-Base interactions energy: -727.711
where: short stacking energy: -300.480
Base-Backbone interact. energy: 0.377
local terms energy: -303.560555
where:
bonds (distance) C4'-P energy: -54.645
bonds (distance) P-C4' energy: -62.231
flat angles C4'-P-C4' energy: -64.406
flat angles P-C4'-P energy: -38.340
tors. eta vs tors. theta energy: -83.937
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 485
Temperature: 1.285714
Total energy: -938.128751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -938.128751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -947.530530 (E_RNA)
where:
Base-Base interactions energy: -649.750
where: short stacking energy: -253.699
Base-Backbone interact. energy: -0.879
local terms energy: -296.901606
where:
bonds (distance) C4'-P energy: -60.529
bonds (distance) P-C4' energy: -56.247
flat angles C4'-P-C4' energy: -63.783
flat angles P-C4'-P energy: -53.291
tors. eta vs tors. theta energy: -63.051
Dist. restrs. and SS energy: 9.402 (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: 8
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -853.002215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -853.002215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -867.216528 (E_RNA)
where:
Base-Base interactions energy: -617.519
where: short stacking energy: -257.244
Base-Backbone interact. energy: -1.008
local terms energy: -248.689447
where:
bonds (distance) C4'-P energy: -49.574
bonds (distance) P-C4' energy: -43.314
flat angles C4'-P-C4' energy: -56.428
flat angles P-C4'-P energy: -38.284
tors. eta vs tors. theta energy: -61.088
Dist. restrs. and SS energy: 14.214 (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: 486
Temperature: 0.900000
Total energy: -1280.952953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.952953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1281.899870 (E_RNA)
where:
Base-Base interactions energy: -892.513
where: short stacking energy: -375.550
Base-Backbone interact. energy: -2.501
local terms energy: -386.885379
where:
bonds (distance) C4'-P energy: -69.267
bonds (distance) P-C4' energy: -72.156
flat angles C4'-P-C4' energy: -79.668
flat angles P-C4'-P energy: -54.810
tors. eta vs tors. theta energy: -110.985
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: 2, replica: 2
=====================================
Write number: 486
Temperature: 0.964286
Total energy: -1210.608265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.608265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1213.519063 (E_RNA)
where:
Base-Base interactions energy: -848.879
where: short stacking energy: -347.496
Base-Backbone interact. energy: 0.771
local terms energy: -365.411378
where:
bonds (distance) C4'-P energy: -66.879
bonds (distance) P-C4' energy: -72.173
flat angles C4'-P-C4' energy: -74.191
flat angles P-C4'-P energy: -49.255
tors. eta vs tors. theta energy: -102.913
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: 3, replica: 5
=====================================
Write number: 486
Temperature: 1.028571
Total energy: -1130.989476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1130.989476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1132.695342 (E_RNA)
where:
Base-Base interactions energy: -790.082
where: short stacking energy: -336.488
Base-Backbone interact. energy: -0.613
local terms energy: -342.000186
where:
bonds (distance) C4'-P energy: -61.007
bonds (distance) P-C4' energy: -59.721
flat angles C4'-P-C4' energy: -80.120
flat angles P-C4'-P energy: -48.049
tors. eta vs tors. theta energy: -93.103
Dist. restrs. and SS energy: 1.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 486
Temperature: 1.092857
Total energy: -1107.172091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1107.172091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.263040 (E_RNA)
where:
Base-Base interactions energy: -772.086
where: short stacking energy: -318.610
Base-Backbone interact. energy: -1.610
local terms energy: -337.532178
where:
bonds (distance) C4'-P energy: -65.560
bonds (distance) P-C4' energy: -61.761
flat angles C4'-P-C4' energy: -72.529
flat angles P-C4'-P energy: -50.353
tors. eta vs tors. theta energy: -87.329
Dist. restrs. and SS energy: 3.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 486
Temperature: 1.157143
Total energy: -1075.550907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1075.550907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1079.461785 (E_RNA)
where:
Base-Base interactions energy: -758.634
where: short stacking energy: -298.748
Base-Backbone interact. energy: 0.298
local terms energy: -321.250051
where:
bonds (distance) C4'-P energy: -61.271
bonds (distance) P-C4' energy: -65.438
flat angles C4'-P-C4' energy: -71.633
flat angles P-C4'-P energy: -41.359
tors. eta vs tors. theta energy: -81.549
Dist. restrs. and SS energy: 3.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 486
Temperature: 1.221429
Total energy: -1057.007655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.007655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.518496 (E_RNA)
where:
Base-Base interactions energy: -747.049
where: short stacking energy: -291.756
Base-Backbone interact. energy: -0.009
local terms energy: -313.551691
where:
bonds (distance) C4'-P energy: -54.270
bonds (distance) P-C4' energy: -56.181
flat angles C4'-P-C4' energy: -72.390
flat angles P-C4'-P energy: -45.749
tors. eta vs tors. theta energy: -84.961
Dist. restrs. and SS energy: 1.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 486
Temperature: 1.285714
Total energy: -950.206095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -950.206095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -956.510743 (E_RNA)
where:
Base-Base interactions energy: -673.290
where: short stacking energy: -272.880
Base-Backbone interact. energy: 2.088
local terms energy: -285.308724
where:
bonds (distance) C4'-P energy: -54.617
bonds (distance) P-C4' energy: -59.002
flat angles C4'-P-C4' energy: -60.844
flat angles P-C4'-P energy: -40.676
tors. eta vs tors. theta energy: -70.170
Dist. restrs. and SS energy: 6.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -817.213040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -817.213040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.108380 (E_RNA)
where:
Base-Base interactions energy: -577.826
where: short stacking energy: -231.120
Base-Backbone interact. energy: 1.792
local terms energy: -255.074291
where:
bonds (distance) C4'-P energy: -56.149
bonds (distance) P-C4' energy: -46.941
flat angles C4'-P-C4' energy: -54.306
flat angles P-C4'-P energy: -31.993
tors. eta vs tors. theta energy: -65.685
Dist. restrs. and SS energy: 13.895 (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: 7
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -1270.235432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.235432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1271.954669 (E_RNA)
where:
Base-Base interactions energy: -908.051
where: short stacking energy: -401.117
Base-Backbone interact. energy: -1.174
local terms energy: -362.730134
where:
bonds (distance) C4'-P energy: -61.364
bonds (distance) P-C4' energy: -63.832
flat angles C4'-P-C4' energy: -78.162
flat angles P-C4'-P energy: -44.673
tors. eta vs tors. theta energy: -114.699
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: 2, replica: 2
=====================================
Write number: 487
Temperature: 0.964286
Total energy: -1234.160461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1234.160461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1236.489831 (E_RNA)
where:
Base-Base interactions energy: -888.194
where: short stacking energy: -383.960
Base-Backbone interact. energy: -0.599
local terms energy: -347.696682
where:
bonds (distance) C4'-P energy: -61.303
bonds (distance) P-C4' energy: -52.090
flat angles C4'-P-C4' energy: -76.816
flat angles P-C4'-P energy: -52.658
tors. eta vs tors. theta energy: -104.830
Dist. restrs. and SS energy: 2.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 487
Temperature: 1.028571
Total energy: -1137.774953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1137.774953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.054782 (E_RNA)
where:
Base-Base interactions energy: -801.012
where: short stacking energy: -333.682
Base-Backbone interact. energy: -0.627
local terms energy: -339.416589
where:
bonds (distance) C4'-P energy: -61.130
bonds (distance) P-C4' energy: -66.599
flat angles C4'-P-C4' energy: -71.031
flat angles P-C4'-P energy: -48.870
tors. eta vs tors. theta energy: -91.787
Dist. restrs. and SS energy: 3.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 487
Temperature: 1.092857
Total energy: -1142.412774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1142.412774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.167844 (E_RNA)
where:
Base-Base interactions energy: -798.438
where: short stacking energy: -335.768
Base-Backbone interact. energy: -1.839
local terms energy: -344.891217
where:
bonds (distance) C4'-P energy: -66.995
bonds (distance) P-C4' energy: -64.032
flat angles C4'-P-C4' energy: -77.140
flat angles P-C4'-P energy: -44.994
tors. eta vs tors. theta energy: -91.730
Dist. restrs. and SS energy: 2.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 487
Temperature: 1.157143
Total energy: -1095.320538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1095.320538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1098.755378 (E_RNA)
where:
Base-Base interactions energy: -768.286
where: short stacking energy: -323.172
Base-Backbone interact. energy: 0.346
local terms energy: -331.163998
where:
bonds (distance) C4'-P energy: -55.517
bonds (distance) P-C4' energy: -69.917
flat angles C4'-P-C4' energy: -70.699
flat angles P-C4'-P energy: -47.759
tors. eta vs tors. theta energy: -87.271
Dist. restrs. and SS energy: 3.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 487
Temperature: 1.221429
Total energy: -1040.949071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1040.949071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1043.083118 (E_RNA)
where:
Base-Base interactions energy: -740.627
where: short stacking energy: -296.160
Base-Backbone interact. energy: 0.497
local terms energy: -302.952939
where:
bonds (distance) C4'-P energy: -60.227
bonds (distance) P-C4' energy: -50.593
flat angles C4'-P-C4' energy: -62.633
flat angles P-C4'-P energy: -52.277
tors. eta vs tors. theta energy: -77.223
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 487
Temperature: 1.285714
Total energy: -929.991522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -929.991522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -940.610836 (E_RNA)
where:
Base-Base interactions energy: -661.319
where: short stacking energy: -268.246
Base-Backbone interact. energy: 0.482
local terms energy: -279.774523
where:
bonds (distance) C4'-P energy: -47.264
bonds (distance) P-C4' energy: -50.666
flat angles C4'-P-C4' energy: -67.742
flat angles P-C4'-P energy: -38.203
tors. eta vs tors. theta energy: -75.899
Dist. restrs. and SS energy: 10.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -757.144340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -757.144340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -781.125044 (E_RNA)
where:
Base-Base interactions energy: -525.673
where: short stacking energy: -220.168
Base-Backbone interact. energy: 1.868
local terms energy: -257.319812
where:
bonds (distance) C4'-P energy: -47.368
bonds (distance) P-C4' energy: -55.854
flat angles C4'-P-C4' energy: -58.921
flat angles P-C4'-P energy: -38.192
tors. eta vs tors. theta energy: -56.985
Dist. restrs. and SS energy: 23.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -1270.085305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1270.085305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1272.074347 (E_RNA)
where:
Base-Base interactions energy: -889.748
where: short stacking energy: -377.788
Base-Backbone interact. energy: -0.614
local terms energy: -381.712212
where:
bonds (distance) C4'-P energy: -70.914
bonds (distance) P-C4' energy: -70.397
flat angles C4'-P-C4' energy: -77.539
flat angles P-C4'-P energy: -53.643
tors. eta vs tors. theta energy: -109.220
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: 2, replica: 2
=====================================
Write number: 488
Temperature: 0.964286
Total energy: -1200.419633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1200.419633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1202.677087 (E_RNA)
where:
Base-Base interactions energy: -846.305
where: short stacking energy: -356.053
Base-Backbone interact. energy: -1.007
local terms energy: -355.365702
where:
bonds (distance) C4'-P energy: -58.942
bonds (distance) P-C4' energy: -75.844
flat angles C4'-P-C4' energy: -78.066
flat angles P-C4'-P energy: -45.693
tors. eta vs tors. theta energy: -96.821
Dist. restrs. and SS energy: 2.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 488
Temperature: 1.028571
Total energy: -1126.229427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.229427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.905057 (E_RNA)
where:
Base-Base interactions energy: -791.635
where: short stacking energy: -333.959
Base-Backbone interact. energy: -0.975
local terms energy: -336.295710
where:
bonds (distance) C4'-P energy: -55.881
bonds (distance) P-C4' energy: -65.501
flat angles C4'-P-C4' energy: -69.569
flat angles P-C4'-P energy: -50.423
tors. eta vs tors. theta energy: -94.922
Dist. restrs. and SS energy: 2.676 (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: 1
=====================================
Write number: 488
Temperature: 1.092857
Total energy: -1120.531867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1120.531867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1123.753248 (E_RNA)
where:
Base-Base interactions energy: -788.693
where: short stacking energy: -332.835
Base-Backbone interact. energy: -0.909
local terms energy: -334.151124
where:
bonds (distance) C4'-P energy: -66.392
bonds (distance) P-C4' energy: -63.642
flat angles C4'-P-C4' energy: -71.469
flat angles P-C4'-P energy: -51.281
tors. eta vs tors. theta energy: -81.367
Dist. restrs. and SS energy: 3.221 (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: 3
=====================================
Write number: 488
Temperature: 1.157143
Total energy: -1097.205210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1097.205210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1099.205571 (E_RNA)
where:
Base-Base interactions energy: -767.348
where: short stacking energy: -322.884
Base-Backbone interact. energy: -0.390
local terms energy: -331.467096
where:
bonds (distance) C4'-P energy: -54.955
bonds (distance) P-C4' energy: -58.619
flat angles C4'-P-C4' energy: -72.954
flat angles P-C4'-P energy: -44.010
tors. eta vs tors. theta energy: -100.929
Dist. restrs. and SS energy: 2.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 488
Temperature: 1.221429
Total energy: -1061.143646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1061.143646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1063.903449 (E_RNA)
where:
Base-Base interactions energy: -766.135
where: short stacking energy: -317.693
Base-Backbone interact. energy: 0.599
local terms energy: -298.791079
where:
bonds (distance) C4'-P energy: -51.352
bonds (distance) P-C4' energy: -56.992
flat angles C4'-P-C4' energy: -63.558
flat angles P-C4'-P energy: -42.808
tors. eta vs tors. theta energy: -84.080
Dist. restrs. and SS energy: 2.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 488
Temperature: 1.285714
Total energy: -936.616221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -936.616221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -948.015436 (E_RNA)
where:
Base-Base interactions energy: -668.812
where: short stacking energy: -268.369
Base-Backbone interact. energy: -0.398
local terms energy: -278.804909
where:
bonds (distance) C4'-P energy: -52.871
bonds (distance) P-C4' energy: -60.447
flat angles C4'-P-C4' energy: -65.455
flat angles P-C4'-P energy: -35.843
tors. eta vs tors. theta energy: -64.189
Dist. restrs. and SS energy: 11.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -771.575298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -771.575298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -789.251279 (E_RNA)
where:
Base-Base interactions energy: -531.148
where: short stacking energy: -221.087
Base-Backbone interact. energy: -2.276
local terms energy: -255.826801
where:
bonds (distance) C4'-P energy: -63.693
bonds (distance) P-C4' energy: -49.123
flat angles C4'-P-C4' energy: -52.156
flat angles P-C4'-P energy: -28.408
tors. eta vs tors. theta energy: -62.446
Dist. restrs. and SS energy: 17.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -1254.979515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1254.979515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1256.320186 (E_RNA)
where:
Base-Base interactions energy: -883.508
where: short stacking energy: -379.268
Base-Backbone interact. energy: -0.604
local terms energy: -372.208910
where:
bonds (distance) C4'-P energy: -71.869
bonds (distance) P-C4' energy: -59.639
flat angles C4'-P-C4' energy: -78.888
flat angles P-C4'-P energy: -52.695
tors. eta vs tors. theta energy: -109.118
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: 2, replica: 2
=====================================
Write number: 489
Temperature: 0.964286
Total energy: -1201.909781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1201.909781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1204.444369 (E_RNA)
where:
Base-Base interactions energy: -842.544
where: short stacking energy: -361.824
Base-Backbone interact. energy: -0.147
local terms energy: -361.753187
where:
bonds (distance) C4'-P energy: -57.517
bonds (distance) P-C4' energy: -68.732
flat angles C4'-P-C4' energy: -75.245
flat angles P-C4'-P energy: -57.133
tors. eta vs tors. theta energy: -103.126
Dist. restrs. and SS energy: 2.535 (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: 489
Temperature: 1.028571
Total energy: -1123.205004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1123.205004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1125.819339 (E_RNA)
where:
Base-Base interactions energy: -792.345
where: short stacking energy: -326.595
Base-Backbone interact. energy: -1.150
local terms energy: -332.324649
where:
bonds (distance) C4'-P energy: -66.739
bonds (distance) P-C4' energy: -59.382
flat angles C4'-P-C4' energy: -68.425
flat angles P-C4'-P energy: -50.080
tors. eta vs tors. theta energy: -87.698
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: 4, replica: 1
=====================================
Write number: 489
Temperature: 1.092857
Total energy: -1086.716442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1086.716442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1088.411930 (E_RNA)
where:
Base-Base interactions energy: -768.521
where: short stacking energy: -306.825
Base-Backbone interact. energy: -0.726
local terms energy: -320.007102
where:
bonds (distance) C4'-P energy: -60.224
bonds (distance) P-C4' energy: -66.058
flat angles C4'-P-C4' energy: -68.601
flat angles P-C4'-P energy: -38.892
tors. eta vs tors. theta energy: -86.233
Dist. restrs. and SS energy: 1.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 489
Temperature: 1.157143
Total energy: -1070.949856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.949856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.912713 (E_RNA)
where:
Base-Base interactions energy: -765.811
where: short stacking energy: -325.803
Base-Backbone interact. energy: -1.166
local terms energy: -305.935461
where:
bonds (distance) C4'-P energy: -61.829
bonds (distance) P-C4' energy: -46.807
flat angles C4'-P-C4' energy: -73.145
flat angles P-C4'-P energy: -39.031
tors. eta vs tors. theta energy: -85.124
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: 6, replica: 4
=====================================
Write number: 489
Temperature: 1.221429
Total energy: -1065.361789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.361789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1067.191160 (E_RNA)
where:
Base-Base interactions energy: -739.560
where: short stacking energy: -301.181
Base-Backbone interact. energy: -1.193
local terms energy: -326.438136
where:
bonds (distance) C4'-P energy: -57.985
bonds (distance) P-C4' energy: -59.046
flat angles C4'-P-C4' energy: -71.575
flat angles P-C4'-P energy: -49.833
tors. eta vs tors. theta energy: -87.999
Dist. restrs. and SS energy: 1.829 (S_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: 489
Temperature: 1.285714
Total energy: -965.576798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -965.576798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -968.478861 (E_RNA)
where:
Base-Base interactions energy: -698.619
where: short stacking energy: -278.977
Base-Backbone interact. energy: -0.437
local terms energy: -269.423705
where:
bonds (distance) C4'-P energy: -52.057
bonds (distance) P-C4' energy: -55.991
flat angles C4'-P-C4' energy: -55.215
flat angles P-C4'-P energy: -34.973
tors. eta vs tors. theta energy: -71.187
Dist. restrs. and SS energy: 2.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -800.913113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -800.913113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -818.950720 (E_RNA)
where:
Base-Base interactions energy: -560.149
where: short stacking energy: -222.795
Base-Backbone interact. energy: -0.465
local terms energy: -258.336526
where:
bonds (distance) C4'-P energy: -51.284
bonds (distance) P-C4' energy: -52.676
flat angles C4'-P-C4' energy: -64.737
flat angles P-C4'-P energy: -40.429
tors. eta vs tors. theta energy: -49.210
Dist. restrs. and SS energy: 18.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -1279.618853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1279.618853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1280.976032 (E_RNA)
where:
Base-Base interactions energy: -904.866
where: short stacking energy: -385.885
Base-Backbone interact. energy: -2.268
local terms energy: -373.841718
where:
bonds (distance) C4'-P energy: -56.871
bonds (distance) P-C4' energy: -65.692
flat angles C4'-P-C4' energy: -75.049
flat angles P-C4'-P energy: -59.040
tors. eta vs tors. theta energy: -117.189
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: 2, replica: 2
=====================================
Write number: 490
Temperature: 0.964286
Total energy: -1224.451849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1224.451849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1226.301112 (E_RNA)
where:
Base-Base interactions energy: -857.246
where: short stacking energy: -359.618
Base-Backbone interact. energy: -0.485
local terms energy: -368.569561
where:
bonds (distance) C4'-P energy: -70.096
bonds (distance) P-C4' energy: -64.268
flat angles C4'-P-C4' energy: -77.618
flat angles P-C4'-P energy: -58.080
tors. eta vs tors. theta energy: -98.508
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: 3, replica: 1
=====================================
Write number: 490
Temperature: 1.028571
Total energy: -1139.992020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.992020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.838117 (E_RNA)
where:
Base-Base interactions energy: -806.616
where: short stacking energy: -329.890
Base-Backbone interact. energy: -1.026
local terms energy: -334.195509
where:
bonds (distance) C4'-P energy: -57.424
bonds (distance) P-C4' energy: -67.475
flat angles C4'-P-C4' energy: -71.862
flat angles P-C4'-P energy: -48.430
tors. eta vs tors. theta energy: -89.005
Dist. restrs. and SS energy: 1.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 490
Temperature: 1.092857
Total energy: -1090.572970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1090.572970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1092.798048 (E_RNA)
where:
Base-Base interactions energy: -765.278
where: short stacking energy: -311.204
Base-Backbone interact. energy: 0.113
local terms energy: -327.632614
where:
bonds (distance) C4'-P energy: -66.726
bonds (distance) P-C4' energy: -51.004
flat angles C4'-P-C4' energy: -72.677
flat angles P-C4'-P energy: -48.958
tors. eta vs tors. theta energy: -88.267
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: 5, replica: 4
=====================================
Write number: 490
Temperature: 1.157143
Total energy: -1094.784095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1094.784095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.244301 (E_RNA)
where:
Base-Base interactions energy: -767.618
where: short stacking energy: -316.128
Base-Backbone interact. energy: -0.396
local terms energy: -328.230171
where:
bonds (distance) C4'-P energy: -56.924
bonds (distance) P-C4' energy: -57.858
flat angles C4'-P-C4' energy: -77.316
flat angles P-C4'-P energy: -49.473
tors. eta vs tors. theta energy: -86.659
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: 6, replica: 3
=====================================
Write number: 490
Temperature: 1.221429
Total energy: -1067.396441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1067.396441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.274371 (E_RNA)
where:
Base-Base interactions energy: -739.277
where: short stacking energy: -309.098
Base-Backbone interact. energy: -0.826
local terms energy: -330.171410
where:
bonds (distance) C4'-P energy: -65.504
bonds (distance) P-C4' energy: -66.932
flat angles C4'-P-C4' energy: -63.799
flat angles P-C4'-P energy: -45.975
tors. eta vs tors. theta energy: -87.962
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: 7, replica: 6
=====================================
Write number: 490
Temperature: 1.285714
Total energy: -973.447922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -973.447922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -978.846412 (E_RNA)
where:
Base-Base interactions energy: -681.508
where: short stacking energy: -276.842
Base-Backbone interact. energy: 0.571
local terms energy: -297.909427
where:
bonds (distance) C4'-P energy: -47.694
bonds (distance) P-C4' energy: -59.807
flat angles C4'-P-C4' energy: -71.540
flat angles P-C4'-P energy: -47.325
tors. eta vs tors. theta energy: -71.544
Dist. restrs. and SS energy: 5.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -797.001638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -797.001638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -809.677150 (E_RNA)
where:
Base-Base interactions energy: -561.510
where: short stacking energy: -233.459
Base-Backbone interact. energy: 5.674
local terms energy: -253.841568
where:
bonds (distance) C4'-P energy: -62.188
bonds (distance) P-C4' energy: -42.128
flat angles C4'-P-C4' energy: -59.424
flat angles P-C4'-P energy: -34.020
tors. eta vs tors. theta energy: -56.081
Dist. restrs. and SS energy: 12.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -1264.316364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1264.316364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.825428 (E_RNA)
where:
Base-Base interactions energy: -888.157
where: short stacking energy: -374.252
Base-Backbone interact. energy: -2.128
local terms energy: -375.539800
where:
bonds (distance) C4'-P energy: -63.595
bonds (distance) P-C4' energy: -67.835
flat angles C4'-P-C4' energy: -74.537
flat angles P-C4'-P energy: -56.113
tors. eta vs tors. theta energy: -113.459
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 491
Temperature: 0.964286
Total energy: -1227.271159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.271159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.752147 (E_RNA)
where:
Base-Base interactions energy: -866.471
where: short stacking energy: -359.377
Base-Backbone interact. energy: -0.451
local terms energy: -362.829830
where:
bonds (distance) C4'-P energy: -58.091
bonds (distance) P-C4' energy: -73.472
flat angles C4'-P-C4' energy: -77.699
flat angles P-C4'-P energy: -52.530
tors. eta vs tors. theta energy: -101.038
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 491
Temperature: 1.028571
Total energy: -1139.221490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.221490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1140.892716 (E_RNA)
where:
Base-Base interactions energy: -803.907
where: short stacking energy: -332.727
Base-Backbone interact. energy: -1.564
local terms energy: -335.421704
where:
bonds (distance) C4'-P energy: -68.009
bonds (distance) P-C4' energy: -59.533
flat angles C4'-P-C4' energy: -68.585
flat angles P-C4'-P energy: -50.819
tors. eta vs tors. theta energy: -88.476
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: 4, replica: 5
=====================================
Write number: 491
Temperature: 1.092857
Total energy: -1103.538897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.538897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1104.923852 (E_RNA)
where:
Base-Base interactions energy: -773.803
where: short stacking energy: -322.717
Base-Backbone interact. energy: 0.262
local terms energy: -331.383157
where:
bonds (distance) C4'-P energy: -60.358
bonds (distance) P-C4' energy: -60.565
flat angles C4'-P-C4' energy: -74.797
flat angles P-C4'-P energy: -51.072
tors. eta vs tors. theta energy: -84.591
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: 5, replica: 4
=====================================
Write number: 491
Temperature: 1.157143
Total energy: -1049.430107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.430107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.874287 (E_RNA)
where:
Base-Base interactions energy: -741.634
where: short stacking energy: -302.184
Base-Backbone interact. energy: -0.639
local terms energy: -308.601676
where:
bonds (distance) C4'-P energy: -57.824
bonds (distance) P-C4' energy: -66.462
flat angles C4'-P-C4' energy: -69.612
flat angles P-C4'-P energy: -36.758
tors. eta vs tors. theta energy: -77.947
Dist. restrs. and SS energy: 1.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 491
Temperature: 1.221429
Total energy: -1046.784837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1046.784837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1049.104810 (E_RNA)
where:
Base-Base interactions energy: -755.812
where: short stacking energy: -302.040
Base-Backbone interact. energy: -0.288
local terms energy: -293.004624
where:
bonds (distance) C4'-P energy: -46.984
bonds (distance) P-C4' energy: -56.737
flat angles C4'-P-C4' energy: -66.874
flat angles P-C4'-P energy: -40.486
tors. eta vs tors. theta energy: -81.924
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 491
Temperature: 1.285714
Total energy: -966.521542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -966.521542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -970.488630 (E_RNA)
where:
Base-Base interactions energy: -704.496
where: short stacking energy: -289.199
Base-Backbone interact. energy: 1.325
local terms energy: -267.317475
where:
bonds (distance) C4'-P energy: -34.875
bonds (distance) P-C4' energy: -63.339
flat angles C4'-P-C4' energy: -57.608
flat angles P-C4'-P energy: -37.960
tors. eta vs tors. theta energy: -73.535
Dist. restrs. and SS energy: 3.967 (S_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: 491
Temperature: 1.350000
Total energy: -776.797616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.797616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -794.771391 (E_RNA)
where:
Base-Base interactions energy: -545.423
where: short stacking energy: -211.521
Base-Backbone interact. energy: 3.101
local terms energy: -252.449101
where:
bonds (distance) C4'-P energy: -58.597
bonds (distance) P-C4' energy: -49.245
flat angles C4'-P-C4' energy: -49.749
flat angles P-C4'-P energy: -39.770
tors. eta vs tors. theta energy: -55.088
Dist. restrs. and SS energy: 17.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -1280.470956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1280.470956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1282.095978 (E_RNA)
where:
Base-Base interactions energy: -895.198
where: short stacking energy: -375.524
Base-Backbone interact. energy: -2.662
local terms energy: -384.444729
where:
bonds (distance) C4'-P energy: -66.288
bonds (distance) P-C4' energy: -71.261
flat angles C4'-P-C4' energy: -80.895
flat angles P-C4'-P energy: -51.878
tors. eta vs tors. theta energy: -114.124
Dist. restrs. and SS energy: 1.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 492
Temperature: 0.964286
Total energy: -1227.708634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.708634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1229.640246 (E_RNA)
where:
Base-Base interactions energy: -878.051
where: short stacking energy: -355.214
Base-Backbone interact. energy: -0.383
local terms energy: -351.206356
where:
bonds (distance) C4'-P energy: -61.829
bonds (distance) P-C4' energy: -66.045
flat angles C4'-P-C4' energy: -74.962
flat angles P-C4'-P energy: -49.501
tors. eta vs tors. theta energy: -98.869
Dist. restrs. and SS energy: 1.932 (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: 1
=====================================
Write number: 492
Temperature: 1.028571
Total energy: -1144.753401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.753401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1146.349426 (E_RNA)
where:
Base-Base interactions energy: -803.310
where: short stacking energy: -335.689
Base-Backbone interact. energy: -2.191
local terms energy: -340.847724
where:
bonds (distance) C4'-P energy: -59.986
bonds (distance) P-C4' energy: -66.009
flat angles C4'-P-C4' energy: -67.926
flat angles P-C4'-P energy: -53.313
tors. eta vs tors. theta energy: -93.614
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: 4, replica: 5
=====================================
Write number: 492
Temperature: 1.092857
Total energy: -1116.844779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1116.844779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1118.370517 (E_RNA)
where:
Base-Base interactions energy: -777.430
where: short stacking energy: -311.401
Base-Backbone interact. energy: 1.754
local terms energy: -342.694670
where:
bonds (distance) C4'-P energy: -66.776
bonds (distance) P-C4' energy: -64.647
flat angles C4'-P-C4' energy: -76.846
flat angles P-C4'-P energy: -42.158
tors. eta vs tors. theta energy: -92.267
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: 5, replica: 4
=====================================
Write number: 492
Temperature: 1.157143
Total energy: -1065.894482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1065.894482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1068.431635 (E_RNA)
where:
Base-Base interactions energy: -763.087
where: short stacking energy: -304.571
Base-Backbone interact. energy: -0.858
local terms energy: -304.486520
where:
bonds (distance) C4'-P energy: -49.061
bonds (distance) P-C4' energy: -65.496
flat angles C4'-P-C4' energy: -70.251
flat angles P-C4'-P energy: -39.081
tors. eta vs tors. theta energy: -80.597
Dist. restrs. and SS energy: 2.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 492
Temperature: 1.221429
Total energy: -1049.595321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1049.595321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1052.030606 (E_RNA)
where:
Base-Base interactions energy: -746.513
where: short stacking energy: -322.103
Base-Backbone interact. energy: -0.164
local terms energy: -305.352781
where:
bonds (distance) C4'-P energy: -52.384
bonds (distance) P-C4' energy: -52.198
flat angles C4'-P-C4' energy: -64.789
flat angles P-C4'-P energy: -46.124
tors. eta vs tors. theta energy: -89.857
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: 7, replica: 6
=====================================
Write number: 492
Temperature: 1.285714
Total energy: -964.365336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -964.365336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -967.477000 (E_RNA)
where:
Base-Base interactions energy: -711.064
where: short stacking energy: -279.475
Base-Backbone interact. energy: 2.520
local terms energy: -258.933062
where:
bonds (distance) C4'-P energy: -30.414
bonds (distance) P-C4' energy: -47.727
flat angles C4'-P-C4' energy: -59.305
flat angles P-C4'-P energy: -47.121
tors. eta vs tors. theta energy: -74.366
Dist. restrs. and SS energy: 3.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -780.608470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -780.608470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -804.204025 (E_RNA)
where:
Base-Base interactions energy: -553.276
where: short stacking energy: -226.095
Base-Backbone interact. energy: 4.863
local terms energy: -255.791338
where:
bonds (distance) C4'-P energy: -49.604
bonds (distance) P-C4' energy: -65.538
flat angles C4'-P-C4' energy: -61.136
flat angles P-C4'-P energy: -32.386
tors. eta vs tors. theta energy: -47.127
Dist. restrs. and SS energy: 23.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -1261.765375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.765375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1263.404335 (E_RNA)
where:
Base-Base interactions energy: -869.041
where: short stacking energy: -366.984
Base-Backbone interact. energy: -2.197
local terms energy: -392.165936
where:
bonds (distance) C4'-P energy: -71.472
bonds (distance) P-C4' energy: -74.231
flat angles C4'-P-C4' energy: -77.816
flat angles P-C4'-P energy: -63.196
tors. eta vs tors. theta energy: -105.451
Dist. restrs. and SS energy: 1.639 (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: 2
=====================================
Write number: 493
Temperature: 0.964286
Total energy: -1210.060444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.060444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.141286 (E_RNA)
where:
Base-Base interactions energy: -848.323
where: short stacking energy: -342.946
Base-Backbone interact. energy: -0.203
local terms energy: -363.615298
where:
bonds (distance) C4'-P energy: -57.019
bonds (distance) P-C4' energy: -76.789
flat angles C4'-P-C4' energy: -75.813
flat angles P-C4'-P energy: -55.473
tors. eta vs tors. theta energy: -98.521
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: 3, replica: 1
=====================================
Write number: 493
Temperature: 1.028571
Total energy: -1133.342087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1133.342087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1135.649961 (E_RNA)
where:
Base-Base interactions energy: -803.876
where: short stacking energy: -327.639
Base-Backbone interact. energy: -4.110
local terms energy: -327.663051
where:
bonds (distance) C4'-P energy: -54.088
bonds (distance) P-C4' energy: -67.370
flat angles C4'-P-C4' energy: -66.661
flat angles P-C4'-P energy: -49.251
tors. eta vs tors. theta energy: -90.294
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: 4, replica: 5
=====================================
Write number: 493
Temperature: 1.092857
Total energy: -1126.515160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1126.515160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1128.443120 (E_RNA)
where:
Base-Base interactions energy: -779.904
where: short stacking energy: -316.386
Base-Backbone interact. energy: -0.316
local terms energy: -348.223181
where:
bonds (distance) C4'-P energy: -61.288
bonds (distance) P-C4' energy: -62.914
flat angles C4'-P-C4' energy: -77.321
flat angles P-C4'-P energy: -52.220
tors. eta vs tors. theta energy: -94.480
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 493
Temperature: 1.157143
Total energy: -1103.769835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1103.769835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1106.007748 (E_RNA)
where:
Base-Base interactions energy: -808.707
where: short stacking energy: -341.409
Base-Backbone interact. energy: 0.466
local terms energy: -299.958809
where:
bonds (distance) C4'-P energy: -53.517
bonds (distance) P-C4' energy: -43.139
flat angles C4'-P-C4' energy: -65.723
flat angles P-C4'-P energy: -43.813
tors. eta vs tors. theta energy: -93.768
Dist. restrs. and SS energy: 2.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 493
Temperature: 1.221429
Total energy: -1056.847343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1056.847343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1061.425683 (E_RNA)
where:
Base-Base interactions energy: -735.064
where: short stacking energy: -301.685
Base-Backbone interact. energy: 2.678
local terms energy: -329.039582
where:
bonds (distance) C4'-P energy: -59.379
bonds (distance) P-C4' energy: -60.540
flat angles C4'-P-C4' energy: -72.718
flat angles P-C4'-P energy: -51.509
tors. eta vs tors. theta energy: -84.893
Dist. restrs. and SS energy: 4.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 493
Temperature: 1.285714
Total energy: -994.148870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.148870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -999.703357 (E_RNA)
where:
Base-Base interactions energy: -713.140
where: short stacking energy: -284.436
Base-Backbone interact. energy: -0.202
local terms energy: -286.362021
where:
bonds (distance) C4'-P energy: -58.424
bonds (distance) P-C4' energy: -46.893
flat angles C4'-P-C4' energy: -64.114
flat angles P-C4'-P energy: -38.157
tors. eta vs tors. theta energy: -78.774
Dist. restrs. and SS energy: 5.554 (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: 8
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -778.879685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -778.879685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -797.006712 (E_RNA)
where:
Base-Base interactions energy: -556.703
where: short stacking energy: -211.945
Base-Backbone interact. energy: 0.408
local terms energy: -240.711010
where:
bonds (distance) C4'-P energy: -55.796
bonds (distance) P-C4' energy: -49.627
flat angles C4'-P-C4' energy: -56.525
flat angles P-C4'-P energy: -27.994
tors. eta vs tors. theta energy: -50.769
Dist. restrs. and SS energy: 18.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -1256.297055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1256.297055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1258.674177 (E_RNA)
where:
Base-Base interactions energy: -889.107
where: short stacking energy: -374.484
Base-Backbone interact. energy: -1.354
local terms energy: -368.213811
where:
bonds (distance) C4'-P energy: -61.119
bonds (distance) P-C4' energy: -68.989
flat angles C4'-P-C4' energy: -75.061
flat angles P-C4'-P energy: -57.795
tors. eta vs tors. theta energy: -105.250
Dist. restrs. and SS energy: 2.377 (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: 2
=====================================
Write number: 494
Temperature: 0.964286
Total energy: -1229.688675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1229.688675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1232.249158 (E_RNA)
where:
Base-Base interactions energy: -889.991
where: short stacking energy: -357.674
Base-Backbone interact. energy: 1.181
local terms energy: -343.438606
where:
bonds (distance) C4'-P energy: -62.967
bonds (distance) P-C4' energy: -60.339
flat angles C4'-P-C4' energy: -74.430
flat angles P-C4'-P energy: -47.402
tors. eta vs tors. theta energy: -98.300
Dist. restrs. and SS energy: 2.560 (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: 5
=====================================
Write number: 494
Temperature: 1.028571
Total energy: -1150.624843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1150.624843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1152.653615 (E_RNA)
where:
Base-Base interactions energy: -795.078
where: short stacking energy: -325.599
Base-Backbone interact. energy: -1.037
local terms energy: -356.538503
where:
bonds (distance) C4'-P energy: -70.297
bonds (distance) P-C4' energy: -65.498
flat angles C4'-P-C4' energy: -75.779
flat angles P-C4'-P energy: -48.514
tors. eta vs tors. theta energy: -96.450
Dist. restrs. and SS energy: 2.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 494
Temperature: 1.092857
Total energy: -1144.031184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.031184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.354255 (E_RNA)
where:
Base-Base interactions energy: -802.132
where: short stacking energy: -331.879
Base-Backbone interact. energy: 1.310
local terms energy: -344.531906
where:
bonds (distance) C4'-P energy: -67.593
bonds (distance) P-C4' energy: -59.393
flat angles C4'-P-C4' energy: -75.077
flat angles P-C4'-P energy: -45.430
tors. eta vs tors. theta energy: -97.039
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: 5, replica: 3
=====================================
Write number: 494
Temperature: 1.157143
Total energy: -1093.308263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1093.308263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1096.653242 (E_RNA)
where:
Base-Base interactions energy: -781.348
where: short stacking energy: -326.586
Base-Backbone interact. energy: -0.884
local terms energy: -314.421582
where:
bonds (distance) C4'-P energy: -55.853
bonds (distance) P-C4' energy: -56.623
flat angles C4'-P-C4' energy: -68.991
flat angles P-C4'-P energy: -44.768
tors. eta vs tors. theta energy: -88.185
Dist. restrs. and SS energy: 3.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 494
Temperature: 1.221429
Total energy: -1068.958568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1068.958568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1070.337034 (E_RNA)
where:
Base-Base interactions energy: -754.956
where: short stacking energy: -296.175
Base-Backbone interact. energy: 0.600
local terms energy: -315.980473
where:
bonds (distance) C4'-P energy: -52.726
bonds (distance) P-C4' energy: -49.338
flat angles C4'-P-C4' energy: -79.697
flat angles P-C4'-P energy: -49.538
tors. eta vs tors. theta energy: -84.681
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: 6
=====================================
Write number: 494
Temperature: 1.285714
Total energy: -974.208060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -974.208060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -984.191857 (E_RNA)
where:
Base-Base interactions energy: -718.506
where: short stacking energy: -302.932
Base-Backbone interact. energy: 0.113
local terms energy: -265.798631
where:
bonds (distance) C4'-P energy: -56.030
bonds (distance) P-C4' energy: -40.849
flat angles C4'-P-C4' energy: -57.176
flat angles P-C4'-P energy: -43.038
tors. eta vs tors. theta energy: -68.705
Dist. restrs. and SS energy: 9.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -747.023198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -747.023198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -764.529330 (E_RNA)
where:
Base-Base interactions energy: -531.127
where: short stacking energy: -212.937
Base-Backbone interact. energy: -2.217
local terms energy: -231.185471
where:
bonds (distance) C4'-P energy: -54.093
bonds (distance) P-C4' energy: -49.253
flat angles C4'-P-C4' energy: -48.038
flat angles P-C4'-P energy: -30.409
tors. eta vs tors. theta energy: -49.393
Dist. restrs. and SS energy: 17.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -1273.467638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1273.467638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1276.003445 (E_RNA)
where:
Base-Base interactions energy: -894.593
where: short stacking energy: -380.169
Base-Backbone interact. energy: -2.070
local terms energy: -379.340060
where:
bonds (distance) C4'-P energy: -70.484
bonds (distance) P-C4' energy: -64.794
flat angles C4'-P-C4' energy: -79.073
flat angles P-C4'-P energy: -49.481
tors. eta vs tors. theta energy: -115.508
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: 2, replica: 2
=====================================
Write number: 495
Temperature: 0.964286
Total energy: -1220.406566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1220.406566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1222.277234 (E_RNA)
where:
Base-Base interactions energy: -869.543
where: short stacking energy: -363.933
Base-Backbone interact. energy: -1.131
local terms energy: -351.603522
where:
bonds (distance) C4'-P energy: -61.595
bonds (distance) P-C4' energy: -70.299
flat angles C4'-P-C4' energy: -74.395
flat angles P-C4'-P energy: -48.639
tors. eta vs tors. theta energy: -96.676
Dist. restrs. and SS energy: 1.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 495
Temperature: 1.028571
Total energy: -1144.177373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1144.177373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1145.346752 (E_RNA)
where:
Base-Base interactions energy: -799.518
where: short stacking energy: -328.268
Base-Backbone interact. energy: -0.498
local terms energy: -345.330827
where:
bonds (distance) C4'-P energy: -61.705
bonds (distance) P-C4' energy: -62.412
flat angles C4'-P-C4' energy: -70.154
flat angles P-C4'-P energy: -57.477
tors. eta vs tors. theta energy: -93.582
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: 4, replica: 1
=====================================
Write number: 495
Temperature: 1.092857
Total energy: -1104.055375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1104.055375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1105.722467 (E_RNA)
where:
Base-Base interactions energy: -795.504
where: short stacking energy: -313.974
Base-Backbone interact. energy: -1.545
local terms energy: -308.869933
where:
bonds (distance) C4'-P energy: -52.177
bonds (distance) P-C4' energy: -63.535
flat angles C4'-P-C4' energy: -54.445
flat angles P-C4'-P energy: -52.582
tors. eta vs tors. theta energy: -86.131
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 495
Temperature: 1.157143
Total energy: -1101.981694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.981694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1103.884355 (E_RNA)
where:
Base-Base interactions energy: -765.625
where: short stacking energy: -320.776
Base-Backbone interact. energy: 0.387
local terms energy: -338.646453
where:
bonds (distance) C4'-P energy: -53.461
bonds (distance) P-C4' energy: -67.671
flat angles C4'-P-C4' energy: -70.590
flat angles P-C4'-P energy: -51.881
tors. eta vs tors. theta energy: -95.044
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: 6, replica: 4
=====================================
Write number: 495
Temperature: 1.221429
Total energy: -1048.415843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1048.415843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1050.544192 (E_RNA)
where:
Base-Base interactions energy: -747.455
where: short stacking energy: -305.305
Base-Backbone interact. energy: 3.461
local terms energy: -306.549781
where:
bonds (distance) C4'-P energy: -58.189
bonds (distance) P-C4' energy: -47.498
flat angles C4'-P-C4' energy: -72.078
flat angles P-C4'-P energy: -47.929
tors. eta vs tors. theta energy: -80.856
Dist. restrs. and SS energy: 2.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 495
Temperature: 1.285714
Total energy: -967.493718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -967.493718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -974.270096 (E_RNA)
where:
Base-Base interactions energy: -694.800
where: short stacking energy: -271.590
Base-Backbone interact. energy: -0.000
local terms energy: -279.469634
where:
bonds (distance) C4'-P energy: -62.818
bonds (distance) P-C4' energy: -38.507
flat angles C4'-P-C4' energy: -70.567
flat angles P-C4'-P energy: -36.567
tors. eta vs tors. theta energy: -71.011
Dist. restrs. and SS energy: 6.776 (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: 8
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -776.368995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -776.368995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -792.169719 (E_RNA)
where:
Base-Base interactions energy: -534.997
where: short stacking energy: -205.587
Base-Backbone interact. energy: 0.891
local terms energy: -258.063753
where:
bonds (distance) C4'-P energy: -55.760
bonds (distance) P-C4' energy: -51.078
flat angles C4'-P-C4' energy: -56.476
flat angles P-C4'-P energy: -41.257
tors. eta vs tors. theta energy: -53.494
Dist. restrs. and SS energy: 15.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -1263.405570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1263.405570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1265.281517 (E_RNA)
where:
Base-Base interactions energy: -892.637
where: short stacking energy: -374.374
Base-Backbone interact. energy: -1.327
local terms energy: -371.374869
where:
bonds (distance) C4'-P energy: -63.643
bonds (distance) P-C4' energy: -64.474
flat angles C4'-P-C4' energy: -81.922
flat angles P-C4'-P energy: -49.879
tors. eta vs tors. theta energy: -111.458
Dist. restrs. and SS energy: 1.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 496
Temperature: 0.964286
Total energy: -1217.269756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1217.269756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1219.033760 (E_RNA)
where:
Base-Base interactions energy: -880.417
where: short stacking energy: -350.271
Base-Backbone interact. energy: 2.387
local terms energy: -341.004105
where:
bonds (distance) C4'-P energy: -60.273
bonds (distance) P-C4' energy: -69.330
flat angles C4'-P-C4' energy: -69.208
flat angles P-C4'-P energy: -47.887
tors. eta vs tors. theta energy: -94.306
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: 3, replica: 5
=====================================
Write number: 496
Temperature: 1.028571
Total energy: -1154.533348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1154.533348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1156.709798 (E_RNA)
where:
Base-Base interactions energy: -820.396
where: short stacking energy: -340.254
Base-Backbone interact. energy: -1.214
local terms energy: -335.100246
where:
bonds (distance) C4'-P energy: -66.572
bonds (distance) P-C4' energy: -57.456
flat angles C4'-P-C4' energy: -70.839
flat angles P-C4'-P energy: -43.566
tors. eta vs tors. theta energy: -96.666
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: 4, replica: 1
=====================================
Write number: 496
Temperature: 1.092857
Total energy: -1088.602103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1088.602103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1090.310061 (E_RNA)
where:
Base-Base interactions energy: -773.394
where: short stacking energy: -307.768
Base-Backbone interact. energy: -1.984
local terms energy: -315.589552
where:
bonds (distance) C4'-P energy: -58.743
bonds (distance) P-C4' energy: -54.845
flat angles C4'-P-C4' energy: -69.463
flat angles P-C4'-P energy: -51.529
tors. eta vs tors. theta energy: -81.009
Dist. restrs. and SS energy: 1.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 496
Temperature: 1.157143
Total energy: -1074.243829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1074.243829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1076.143673 (E_RNA)
where:
Base-Base interactions energy: -767.570
where: short stacking energy: -319.659
Base-Backbone interact. energy: -0.439
local terms energy: -308.134727
where:
bonds (distance) C4'-P energy: -46.811
bonds (distance) P-C4' energy: -59.129
flat angles C4'-P-C4' energy: -71.088
flat angles P-C4'-P energy: -48.988
tors. eta vs tors. theta energy: -82.118
Dist. restrs. and SS energy: 1.900 (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: 3
=====================================
Write number: 496
Temperature: 1.221429
Total energy: -1070.150479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1070.150479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1072.688207 (E_RNA)
where:
Base-Base interactions energy: -758.449
where: short stacking energy: -310.565
Base-Backbone interact. energy: -1.335
local terms energy: -312.904222
where:
bonds (distance) C4'-P energy: -57.093
bonds (distance) P-C4' energy: -52.572
flat angles C4'-P-C4' energy: -66.029
flat angles P-C4'-P energy: -44.331
tors. eta vs tors. theta energy: -92.880
Dist. restrs. and SS energy: 2.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 496
Temperature: 1.285714
Total energy: -1013.674542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1013.674542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1018.955184 (E_RNA)
where:
Base-Base interactions energy: -733.977
where: short stacking energy: -298.219
Base-Backbone interact. energy: 5.297
local terms energy: -290.274988
where:
bonds (distance) C4'-P energy: -54.503
bonds (distance) P-C4' energy: -58.854
flat angles C4'-P-C4' energy: -62.003
flat angles P-C4'-P energy: -41.611
tors. eta vs tors. theta energy: -73.304
Dist. restrs. and SS energy: 5.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -785.643871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -785.643871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -803.961314 (E_RNA)
where:
Base-Base interactions energy: -577.244
where: short stacking energy: -233.079
Base-Backbone interact. energy: 0.154
local terms energy: -226.871614
where:
bonds (distance) C4'-P energy: -46.741
bonds (distance) P-C4' energy: -42.931
flat angles C4'-P-C4' energy: -55.601
flat angles P-C4'-P energy: -31.268
tors. eta vs tors. theta energy: -50.331
Dist. restrs. and SS energy: 18.317 (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: 7
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -1277.980467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1277.980467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1279.935085 (E_RNA)
where:
Base-Base interactions energy: -893.941
where: short stacking energy: -373.745
Base-Backbone interact. energy: -1.926
local terms energy: -384.068253
where:
bonds (distance) C4'-P energy: -76.833
bonds (distance) P-C4' energy: -68.184
flat angles C4'-P-C4' energy: -77.653
flat angles P-C4'-P energy: -57.994
tors. eta vs tors. theta energy: -103.404
Dist. restrs. and SS energy: 1.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 497
Temperature: 0.964286
Total energy: -1210.659681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1210.659681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1212.917519 (E_RNA)
where:
Base-Base interactions energy: -867.750
where: short stacking energy: -342.167
Base-Backbone interact. energy: -0.049
local terms energy: -345.119175
where:
bonds (distance) C4'-P energy: -71.077
bonds (distance) P-C4' energy: -59.413
flat angles C4'-P-C4' energy: -67.903
flat angles P-C4'-P energy: -55.399
tors. eta vs tors. theta energy: -91.327
Dist. restrs. and SS energy: 2.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 497
Temperature: 1.028571
Total energy: -1139.485572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1139.485572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1141.042925 (E_RNA)
where:
Base-Base interactions energy: -806.620
where: short stacking energy: -327.036
Base-Backbone interact. energy: -0.686
local terms energy: -333.737524
where:
bonds (distance) C4'-P energy: -57.327
bonds (distance) P-C4' energy: -65.605
flat angles C4'-P-C4' energy: -66.853
flat angles P-C4'-P energy: -52.367
tors. eta vs tors. theta energy: -91.585
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: 4, replica: 1
=====================================
Write number: 497
Temperature: 1.092857
Total energy: -1109.239404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1109.239404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.708438 (E_RNA)
where:
Base-Base interactions energy: -800.032
where: short stacking energy: -334.182
Base-Backbone interact. energy: -0.513
local terms energy: -310.162827
where:
bonds (distance) C4'-P energy: -46.748
bonds (distance) P-C4' energy: -56.559
flat angles C4'-P-C4' energy: -64.958
flat angles P-C4'-P energy: -51.329
tors. eta vs tors. theta energy: -90.569
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: 5, replica: 4
=====================================
Write number: 497
Temperature: 1.157143
Total energy: -1108.534799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1108.534799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1110.868966 (E_RNA)
where:
Base-Base interactions energy: -778.339
where: short stacking energy: -320.515
Base-Backbone interact. energy: -1.249
local terms energy: -331.281190
where:
bonds (distance) C4'-P energy: -49.159
bonds (distance) P-C4' energy: -71.887
flat angles C4'-P-C4' energy: -65.342
flat angles P-C4'-P energy: -54.516
tors. eta vs tors. theta energy: -90.378
Dist. restrs. and SS energy: 2.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 497
Temperature: 1.221429
Total energy: -1052.509594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1052.509594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1055.201694 (E_RNA)
where:
Base-Base interactions energy: -749.359
where: short stacking energy: -316.588
Base-Backbone interact. energy: -0.584
local terms energy: -305.259416
where:
bonds (distance) C4'-P energy: -40.217
bonds (distance) P-C4' energy: -56.359
flat angles C4'-P-C4' energy: -66.703
flat angles P-C4'-P energy: -46.778
tors. eta vs tors. theta energy: -95.203
Dist. restrs. and SS energy: 2.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 497
Temperature: 1.285714
Total energy: -992.758030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -992.758030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -995.964837 (E_RNA)
where:
Base-Base interactions energy: -711.016
where: short stacking energy: -285.616
Base-Backbone interact. energy: 1.696
local terms energy: -286.644942
where:
bonds (distance) C4'-P energy: -52.248
bonds (distance) P-C4' energy: -57.548
flat angles C4'-P-C4' energy: -57.025
flat angles P-C4'-P energy: -44.215
tors. eta vs tors. theta energy: -75.610
Dist. restrs. and SS energy: 3.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -813.068467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -813.068467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -823.057522 (E_RNA)
where:
Base-Base interactions energy: -577.270
where: short stacking energy: -226.681
Base-Backbone interact. energy: 0.423
local terms energy: -246.210750
where:
bonds (distance) C4'-P energy: -46.219
bonds (distance) P-C4' energy: -57.879
flat angles C4'-P-C4' energy: -41.615
flat angles P-C4'-P energy: -40.884
tors. eta vs tors. theta energy: -59.613
Dist. restrs. and SS energy: 9.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -1282.990432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1282.990432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1284.842401 (E_RNA)
where:
Base-Base interactions energy: -895.083
where: short stacking energy: -371.855
Base-Backbone interact. energy: 0.150
local terms energy: -389.909526
where:
bonds (distance) C4'-P energy: -63.780
bonds (distance) P-C4' energy: -73.816
flat angles C4'-P-C4' energy: -82.102
flat angles P-C4'-P energy: -59.775
tors. eta vs tors. theta energy: -110.437
Dist. restrs. and SS energy: 1.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 498
Temperature: 0.964286
Total energy: -1227.368461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.368461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.287579 (E_RNA)
where:
Base-Base interactions energy: -878.245
where: short stacking energy: -356.983
Base-Backbone interact. energy: -0.272
local terms energy: -351.770532
where:
bonds (distance) C4'-P energy: -56.334
bonds (distance) P-C4' energy: -69.980
flat angles C4'-P-C4' energy: -72.432
flat angles P-C4'-P energy: -53.376
tors. eta vs tors. theta energy: -99.648
Dist. restrs. and SS energy: 2.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 498
Temperature: 1.028571
Total energy: -1145.933429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1145.933429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1148.230774 (E_RNA)
where:
Base-Base interactions energy: -825.011
where: short stacking energy: -353.627
Base-Backbone interact. energy: 0.855
local terms energy: -324.074249
where:
bonds (distance) C4'-P energy: -63.026
bonds (distance) P-C4' energy: -49.744
flat angles C4'-P-C4' energy: -69.573
flat angles P-C4'-P energy: -46.427
tors. eta vs tors. theta energy: -95.304
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: 4, replica: 1
=====================================
Write number: 498
Temperature: 1.092857
Total energy: -1101.419030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1101.419030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1102.403827 (E_RNA)
where:
Base-Base interactions energy: -785.074
where: short stacking energy: -329.026
Base-Backbone interact. energy: -0.762
local terms energy: -316.568007
where:
bonds (distance) C4'-P energy: -50.262
bonds (distance) P-C4' energy: -65.482
flat angles C4'-P-C4' energy: -69.306
flat angles P-C4'-P energy: -46.046
tors. eta vs tors. theta energy: -85.472
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: 4
=====================================
Write number: 498
Temperature: 1.157143
Total energy: -1076.529464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1076.529464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1078.437752 (E_RNA)
where:
Base-Base interactions energy: -770.748
where: short stacking energy: -299.334
Base-Backbone interact. energy: -0.618
local terms energy: -307.071898
where:
bonds (distance) C4'-P energy: -48.933
bonds (distance) P-C4' energy: -67.727
flat angles C4'-P-C4' energy: -63.878
flat angles P-C4'-P energy: -49.717
tors. eta vs tors. theta energy: -76.817
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: 6, replica: 3
=====================================
Write number: 498
Temperature: 1.221429
Total energy: -1039.419959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1039.419959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1040.286040 (E_RNA)
where:
Base-Base interactions energy: -740.771
where: short stacking energy: -307.332
Base-Backbone interact. energy: -0.640
local terms energy: -298.874639
where:
bonds (distance) C4'-P energy: -52.383
bonds (distance) P-C4' energy: -62.624
flat angles C4'-P-C4' energy: -70.557
flat angles P-C4'-P energy: -35.735
tors. eta vs tors. theta energy: -77.577
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: 7, replica: 6
=====================================
Write number: 498
Temperature: 1.285714
Total energy: -987.828187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -987.828187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -993.481711 (E_RNA)
where:
Base-Base interactions energy: -699.031
where: short stacking energy: -289.861
Base-Backbone interact. energy: -0.819
local terms energy: -293.631319
where:
bonds (distance) C4'-P energy: -70.416
bonds (distance) P-C4' energy: -48.877
flat angles C4'-P-C4' energy: -65.031
flat angles P-C4'-P energy: -32.148
tors. eta vs tors. theta energy: -77.159
Dist. restrs. and SS energy: 5.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -828.970443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -828.970443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -846.014437 (E_RNA)
where:
Base-Base interactions energy: -559.038
where: short stacking energy: -232.361
Base-Backbone interact. energy: 1.366
local terms energy: -288.342775
where:
bonds (distance) C4'-P energy: -57.330
bonds (distance) P-C4' energy: -62.293
flat angles C4'-P-C4' energy: -54.929
flat angles P-C4'-P energy: -43.678
tors. eta vs tors. theta energy: -70.114
Dist. restrs. and SS energy: 17.044 (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: 499
Temperature: 0.900000
Total energy: -1266.470692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1266.470692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1268.904873 (E_RNA)
where:
Base-Base interactions energy: -890.815
where: short stacking energy: -377.492
Base-Backbone interact. energy: -0.567
local terms energy: -377.679634
where:
bonds (distance) C4'-P energy: -69.174
bonds (distance) P-C4' energy: -71.389
flat angles C4'-P-C4' energy: -76.266
flat angles P-C4'-P energy: -54.372
tors. eta vs tors. theta energy: -106.478
Dist. restrs. and SS energy: 2.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 499
Temperature: 0.964286
Total energy: -1241.331754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1241.331754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1244.021494 (E_RNA)
where:
Base-Base interactions energy: -912.558
where: short stacking energy: -365.911
Base-Backbone interact. energy: 0.715
local terms energy: -332.177983
where:
bonds (distance) C4'-P energy: -59.614
bonds (distance) P-C4' energy: -58.578
flat angles C4'-P-C4' energy: -69.355
flat angles P-C4'-P energy: -46.386
tors. eta vs tors. theta energy: -98.246
Dist. restrs. and SS energy: 2.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 499
Temperature: 1.028571
Total energy: -1164.088247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1164.088247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1166.547293 (E_RNA)
where:
Base-Base interactions energy: -816.469
where: short stacking energy: -351.339
Base-Backbone interact. energy: -1.878
local terms energy: -348.199815
where:
bonds (distance) C4'-P energy: -66.179
bonds (distance) P-C4' energy: -71.693
flat angles C4'-P-C4' energy: -60.758
flat angles P-C4'-P energy: -60.629
tors. eta vs tors. theta energy: -88.941
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: 4, replica: 4
=====================================
Write number: 499
Temperature: 1.092857
Total energy: -1127.340954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1127.340954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1129.188206 (E_RNA)
where:
Base-Base interactions energy: -785.516
where: short stacking energy: -333.654
Base-Backbone interact. energy: -0.233
local terms energy: -343.438542
where:
bonds (distance) C4'-P energy: -60.465
bonds (distance) P-C4' energy: -58.077
flat angles C4'-P-C4' energy: -74.165
flat angles P-C4'-P energy: -56.982
tors. eta vs tors. theta energy: -93.749
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: 5, replica: 1
=====================================
Write number: 499
Temperature: 1.157143
Total energy: -1081.506407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1081.506407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1082.714256 (E_RNA)
where:
Base-Base interactions energy: -760.712
where: short stacking energy: -302.989
Base-Backbone interact. energy: -1.005
local terms energy: -320.997646
where:
bonds (distance) C4'-P energy: -58.952
bonds (distance) P-C4' energy: -61.944
flat angles C4'-P-C4' energy: -61.735
flat angles P-C4'-P energy: -49.196
tors. eta vs tors. theta energy: -89.169
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: 499
Temperature: 1.221429
Total energy: -994.642045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.642045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -996.898163 (E_RNA)
where:
Base-Base interactions energy: -707.200
where: short stacking energy: -280.733
Base-Backbone interact. energy: -0.141
local terms energy: -289.557529
where:
bonds (distance) C4'-P energy: -46.435
bonds (distance) P-C4' energy: -58.006
flat angles C4'-P-C4' energy: -69.813
flat angles P-C4'-P energy: -41.578
tors. eta vs tors. theta energy: -73.727
Dist. restrs. and SS energy: 2.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 499
Temperature: 1.285714
Total energy: -1005.252540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1005.252540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1006.704630 (E_RNA)
where:
Base-Base interactions energy: -714.372
where: short stacking energy: -294.108
Base-Backbone interact. energy: 5.886
local terms energy: -298.218337
where:
bonds (distance) C4'-P energy: -46.481
bonds (distance) P-C4' energy: -58.169
flat angles C4'-P-C4' energy: -67.467
flat angles P-C4'-P energy: -37.762
tors. eta vs tors. theta energy: -88.340
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: 8, replica: 8
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -823.984120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -823.984120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -831.480565 (E_RNA)
where:
Base-Base interactions energy: -573.562
where: short stacking energy: -217.762
Base-Backbone interact. energy: -1.444
local terms energy: -256.474467
where:
bonds (distance) C4'-P energy: -52.375
bonds (distance) P-C4' energy: -57.587
flat angles C4'-P-C4' energy: -51.089
flat angles P-C4'-P energy: -42.305
tors. eta vs tors. theta energy: -53.119
Dist. restrs. and SS energy: 7.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -1262.604465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1262.604465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1264.153911 (E_RNA)
where:
Base-Base interactions energy: -890.409
where: short stacking energy: -372.262
Base-Backbone interact. energy: -0.222
local terms energy: -373.699833
where:
bonds (distance) C4'-P energy: -64.169
bonds (distance) P-C4' energy: -70.762
flat angles C4'-P-C4' energy: -76.648
flat angles P-C4'-P energy: -53.649
tors. eta vs tors. theta energy: -108.472
Dist. restrs. and SS energy: 1.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 500
Temperature: 0.964286
Total energy: -1227.833394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.833394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1231.738290 (E_RNA)
where:
Base-Base interactions energy: -869.416
where: short stacking energy: -345.035
Base-Backbone interact. energy: -1.965
local terms energy: -360.356895
where:
bonds (distance) C4'-P energy: -60.424
bonds (distance) P-C4' energy: -64.291
flat angles C4'-P-C4' energy: -77.306
flat angles P-C4'-P energy: -55.153
tors. eta vs tors. theta energy: -103.183
Dist. restrs. and SS energy: 3.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 500
Temperature: 1.028571
Total energy: -1155.578171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1155.578171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1157.240522 (E_RNA)
where:
Base-Base interactions energy: -817.116
where: short stacking energy: -350.740
Base-Backbone interact. energy: -2.062
local terms energy: -338.062615
where:
bonds (distance) C4'-P energy: -63.118
bonds (distance) P-C4' energy: -64.429
flat angles C4'-P-C4' energy: -73.423
flat angles P-C4'-P energy: -39.936
tors. eta vs tors. theta energy: -97.157
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: 4, replica: 4
=====================================
Write number: 500
Temperature: 1.092857
Total energy: -1100.674105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1100.674105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1101.963022 (E_RNA)
where:
Base-Base interactions energy: -763.228
where: short stacking energy: -324.908
Base-Backbone interact. energy: -0.785
local terms energy: -337.949811
where:
bonds (distance) C4'-P energy: -63.305
bonds (distance) P-C4' energy: -58.281
flat angles C4'-P-C4' energy: -81.202
flat angles P-C4'-P energy: -45.473
tors. eta vs tors. theta energy: -89.689
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: 5, replica: 1
=====================================
Write number: 500
Temperature: 1.157143
Total energy: -1073.353465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1073.353465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1074.709366 (E_RNA)
where:
Base-Base interactions energy: -774.412
where: short stacking energy: -306.690
Base-Backbone interact. energy: -0.490
local terms energy: -299.808056
where:
bonds (distance) C4'-P energy: -56.793
bonds (distance) P-C4' energy: -66.707
flat angles C4'-P-C4' energy: -63.493
flat angles P-C4'-P energy: -37.518
tors. eta vs tors. theta energy: -75.297
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: 6, replica: 6
=====================================
Write number: 500
Temperature: 1.221429
Total energy: -999.472644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -999.472644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1001.441319 (E_RNA)
where:
Base-Base interactions energy: -733.488
where: short stacking energy: -292.382
Base-Backbone interact. energy: 1.307
local terms energy: -269.259499
where:
bonds (distance) C4'-P energy: -35.081
bonds (distance) P-C4' energy: -49.110
flat angles C4'-P-C4' energy: -55.260
flat angles P-C4'-P energy: -51.364
tors. eta vs tors. theta energy: -78.444
Dist. restrs. and SS energy: 1.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 500
Temperature: 1.285714
Total energy: -1008.627406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1008.627406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1009.772694 (E_RNA)
where:
Base-Base interactions energy: -723.038
where: short stacking energy: -295.776
Base-Backbone interact. energy: -0.804
local terms energy: -285.930198
where:
bonds (distance) C4'-P energy: -57.422
bonds (distance) P-C4' energy: -45.268
flat angles C4'-P-C4' energy: -64.901
flat angles P-C4'-P energy: -41.602
tors. eta vs tors. theta energy: -76.738
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: 8, replica: 8
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -795.492856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -795.492856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -806.839908 (E_RNA)
where:
Base-Base interactions energy: -571.984
where: short stacking energy: -218.400
Base-Backbone interact. energy: 0.537
local terms energy: -235.392365
where:
bonds (distance) C4'-P energy: -54.645
bonds (distance) P-C4' energy: -45.734
flat angles C4'-P-C4' energy: -48.179
flat angles P-C4'-P energy: -32.819
tors. eta vs tors. theta energy: -54.017
Dist. restrs. and SS energy: 11.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -1261.760739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1261.760739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1262.679056 (E_RNA)
where:
Base-Base interactions energy: -882.316
where: short stacking energy: -381.299
Base-Backbone interact. energy: -1.706
local terms energy: -379.732861
where:
bonds (distance) C4'-P energy: -66.180
bonds (distance) P-C4' energy: -66.100
flat angles C4'-P-C4' energy: -81.732
flat angles P-C4'-P energy: -52.205
tors. eta vs tors. theta energy: -113.515
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 501
Temperature: 0.964286
Total energy: -1203.116128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1203.116128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1205.386783 (E_RNA)
where:
Base-Base interactions energy: -854.057
where: short stacking energy: -359.009
Base-Backbone interact. energy: -0.260
local terms energy: -351.069070
where:
bonds (distance) C4'-P energy: -65.379
bonds (distance) P-C4' energy: -59.467
flat angles C4'-P-C4' energy: -69.245
flat angles P-C4'-P energy: -57.512
tors. eta vs tors. theta energy: -99.467
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: 3, replica: 2
=====================================
Write number: 501
Temperature: 1.028571
Total energy: -1227.524452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1227.524452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1230.422772 (E_RNA)
where:
Base-Base interactions energy: -875.941
where: short stacking energy: -357.622
Base-Backbone interact. energy: -1.274
local terms energy: -353.207811
where:
bonds (distance) C4'-P energy: -62.335
bonds (distance) P-C4' energy: -61.442
flat angles C4'-P-C4' energy: -79.686
flat angles P-C4'-P energy: -55.709
tors. eta vs tors. theta energy: -94.036
Dist. restrs. and SS energy: 2.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 501
Temperature: 1.092857
Total energy: -1098.196636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1098.196636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1100.097798 (E_RNA)
where:
Base-Base interactions energy: -759.062
where: short stacking energy: -329.857
Base-Backbone interact. energy: -0.948
local terms energy: -340.087794
where:
bonds (distance) C4'-P energy: -65.561
bonds (distance) P-C4' energy: -64.690
flat angles C4'-P-C4' energy: -70.744
flat angles P-C4'-P energy: -45.971
tors. eta vs tors. theta energy: -93.123
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 501
Temperature: 1.157143
Total energy: -1054.719146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1054.719146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1057.375025 (E_RNA)
where:
Base-Base interactions energy: -748.843
where: short stacking energy: -294.434
Base-Backbone interact. energy: 0.219
local terms energy: -308.751508
where:
bonds (distance) C4'-P energy: -65.296
bonds (distance) P-C4' energy: -52.241
flat angles C4'-P-C4' energy: -71.619
flat angles P-C4'-P energy: -41.356
tors. eta vs tors. theta energy: -78.240
Dist. restrs. and SS energy: 2.656 (S_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: 501
Temperature: 1.221429
Total energy: -1057.071573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -1057.071573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -1058.024890 (E_RNA)
where:
Base-Base interactions energy: -750.337
where: short stacking energy: -299.686
Base-Backbone interact. energy: -1.887
local terms energy: -305.800599
where:
bonds (distance) C4'-P energy: -57.696
bonds (distance) P-C4' energy: -63.712
flat angles C4'-P-C4' energy: -63.530
flat angles P-C4'-P energy: -42.002
tors. eta vs tors. theta energy: -78.860
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: 6
=====================================
Write number: 501
Temperature: 1.285714
Total energy: -994.289945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -994.289945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -997.027472 (E_RNA)
where:
Base-Base interactions energy: -709.171
where: short stacking energy: -291.229
Base-Backbone interact. energy: -0.034
local terms energy: -287.822274
where:
bonds (distance) C4'-P energy: -42.960
bonds (distance) P-C4' energy: -63.111
flat angles C4'-P-C4' energy: -63.851
flat angles P-C4'-P energy: -40.157
tors. eta vs tors. theta energy: -77.742
Dist. restrs. and SS energy: 2.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -848.543142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -848.543142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -859.161997 (E_RNA)
where:
Base-Base interactions energy: -603.752
where: short stacking energy: -237.158
Base-Backbone interact. energy: 4.487
local terms energy: -259.896336
where:
bonds (distance) C4'-P energy: -44.747
bonds (distance) P-C4' energy: -55.461
flat angles C4'-P-C4' energy: -60.399
flat angles P-C4'-P energy: -40.548
tors. eta vs tors. theta energy: -58.742
Dist. restrs. and SS energy: 10.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 7 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 5194864
moves confirmed later: 5664519
all moves confirmed: 10859383
percent of confirmed moves: 13.574229
current total energy: -1218.643462
recalc. total energy: -1218.643462
replica 5 ended at temp. level: 2, temp: 0.964286
for this replica:
moves confirmed at first: 5618051
moves confirmed later: 6247892
all moves confirmed: 11865943
percent of confirmed moves: 14.832429
current total energy: -1139.462786
recalc. total energy: -1139.462786
replica 2 ended at temp. level: 3, temp: 1.028571
for this replica:
moves confirmed at first: 5869912
moves confirmed later: 6499778
all moves confirmed: 12369690
percent of confirmed moves: 15.462112
current total energy: -1197.463039
recalc. total energy: -1197.463039
replica 1 ended at temp. level: 4, temp: 1.092857
for this replica:
moves confirmed at first: 6263702
moves confirmed later: 7041920
all moves confirmed: 13305622
percent of confirmed moves: 16.632027
current total energy: -1014.380188
recalc. total energy: -1014.380188
replica 3 ended at temp. level: 5, temp: 1.157143
for this replica:
moves confirmed at first: 5962944
moves confirmed later: 6726823
all moves confirmed: 12689767
percent of confirmed moves: 15.862209
current total energy: -1009.605186
recalc. total energy: -1009.605186
replica 4 ended at temp. level: 6, temp: 1.221429
for this replica:
moves confirmed at first: 5453646
moves confirmed later: 6052180
all moves confirmed: 11505826
percent of confirmed moves: 14.382283
current total energy: -1005.902102
recalc. total energy: -1005.902102
replica 6 ended at temp. level: 7, temp: 1.285714
for this replica:
moves confirmed at first: 6407837
moves confirmed later: 7285241
all moves confirmed: 13693078
percent of confirmed moves: 17.116347
current total energy: -879.368626
recalc. total energy: -879.368626
replica 8 ended at temp. level: 8, temp: 1.350000
for this replica:
moves confirmed at first: 6978196
moves confirmed later: 7889167
all moves confirmed: 14867363
percent of confirmed moves: 18.584204
current total energy: -763.049506
recalc. total energy: -763.049506
out arg RESULTS//1/JEV85-siRNA21-1d937b11_01
Time of doing 800000 iterations: 1426.078 seconds